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
5.5466 0.6311 -1.4624 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9936 -0.3381 -0.7762 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6113 -0.2699 -0.3371 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8048 0.7991 -0.6082 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4712 0.8020 -0.1523 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9388 -0.2373 0.5629 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7889 -1.3011 0.8164 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0912 -1.3503 0.3949 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3641 -0.2094 0.9955 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3054 0.7864 0.8081 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8761 1.1970 2.0404 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2140 0.9297 2.0398 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0028 1.1771 2.9918 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5626 0.3236 0.7783 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4373 0.2179 0.0017 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5478 -0.3345 -1.2460 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7528 -0.7925 -1.7576 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8698 -0.6841 -0.9784 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7789 -0.1364 0.2672 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9955 1.5007 -1.7189 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5999 0.5543 -1.7843 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6132 -1.2148 -0.5396 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1505 1.6554 -1.1656 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9104 1.6768 -0.4082 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3829 -2.1345 1.3827 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7557 -2.1815 0.5929 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9708 1.6664 0.2413 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6757 -0.4287 -1.8768 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8131 -1.2288 -2.7557 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8274 -1.0357 -1.3560 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6560 -0.0400 0.9056 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