Monomers
CID 151633418
Identifiers
IUPAC name
3-(4-ethenylphenoxy)-3H-2-benzofuran-1-one
InchI
InChI=1S/C16H12O3/c1-2-11-7-9-12(10-8-11)18-16-14-6-4-3-5-13(14)15(17)19-16/h2-10,16H,1H2
InchI Key
QQZSWYVSDHHCEW-UHFFFAOYSA-N
SMILES
C=Cc1ccc(cc1)OC1OC(=O)c2c1cccc2
Canonical SMILES
C=CC1=CC=C(C=C1)OC2C3=CC=CC=C3C(=O)O2
Isomeric SMILES
C=CC1=CC=C(C=C1)OC2C3=CC=CC=C3C(=O)O2
Resources
Structures
2D Structure
3D Structure
Molecular Formula and Computed Descriptors
Molecular Formula
C16H12O3
Heavy Atom Count
19
Molecular Weight
252.269
Exact Molecular Weight
252.0786
Valence Electrons
94
Radical Electrons
0
tPSA
35.53
MolLogP
3.5776
H Bond Acceptors
3
H Bond Donors
0
Aliphatic Carbocycles
0
Aromatic Carbocycles
2
Aliphatic Heterocycles
1
Aromatic Heterocycles
0
Aliphatic Rings
1
Aromatic Rings
2
MOL File
RDKit 3D
31 33 0 0 0 0 0 0 0 0999 V2000
5.4697 -1.9183 -0.0179 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8339 -1.3161 0.9654 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5303 -0.7282 0.8043 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9004 -0.1067 1.8611 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6593 0.4602 1.7315 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9737 0.4253 0.4898 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6272 -0.1999 -0.5408 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8780 -0.7638 -0.3854 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2685 1.0095 0.4170 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0705 1.0701 -0.6945 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2738 2.4369 -1.0113 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6261 2.6845 -1.0014 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2328 3.7742 -1.2312 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3399 1.4624 -0.6723 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4180 0.4696 -0.4818 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8321 -0.7955 -0.1577 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1832 -1.1145 -0.0122 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1187 -0.1184 -0.2028 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6932 1.1459 -0.5272 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0935 -2.0321 -1.0186 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4659 -2.3606 0.1285 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3576 -1.2823 1.9386 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4383 -0.0885 2.8044 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1687 0.9515 2.5790 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1473 -0.2611 -1.5333 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2916 -1.2302 -1.2754 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5638 0.5632 -1.5676 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1195 -1.6080 0.0003 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5026 -2.1298 0.2472 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1746 -0.3370 -0.0964 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4182 1.9377 -0.6797 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 3
2 3 1 0
3 4 2 0
4 5 1 0
5 6 2 0
6 7 1 0
7 8 2 0
6 9 1 0
9 10 1 0
10 11 1 0
11 12 1 0
12 13 2 0
12 14 1 0
14 15 2 0
15 16 1 0
16 17 2 0
17 18 1 0
18 19 2 0
8 3 1 0
15 10 1 0
19 14 1 0
1 20 1 0
1 21 1 0
2 22 1 0
4 23 1 0
5 24 1 0
7 25 1 0
8 26 1 0
10 27 1 0
16 28 1 0
17 29 1 0
18 30 1 0
19 31 1 0
M END
Similar Monomers
Structure
Similarity
IUPAC name
MF
Copolymers