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
-5.6791 -0.1132 1.4488 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0237 -0.7576 0.5016 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6436 -0.4831 0.1567 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8826 0.4603 0.7666 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5633 0.7447 0.4592 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9701 0.0162 -0.5442 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7242 -0.9729 -1.2034 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0317 -1.2136 -0.8571 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3291 0.2079 -0.9362 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2676 1.1106 -0.4476 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7136 1.9639 -1.4597 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0500 1.7896 -1.6771 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7700 2.4040 -2.5244 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5331 0.7689 -0.7687 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4607 0.3537 -0.0222 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7113 -0.6345 0.9218 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9613 -1.1835 1.1161 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0166 -0.7420 0.3475 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8130 0.2421 -0.6062 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7091 -0.3597 1.6641 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2270 0.6672 2.0340 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5375 -1.5491 -0.0670 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3112 1.0513 1.5569 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0019 1.5064 0.9756 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2906 -1.5660 -1.9982 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5803 -1.9936 -1.3978 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8731 1.7522 0.3782 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8712 -0.9653 1.5124 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1593 -1.9569 1.8543 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0213 -1.1553 0.4748 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6246 0.6076 -1.2241 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