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
5.8365 -0.7822 0.5209 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9850 -0.7570 -0.4689 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6020 -0.3360 -0.2111 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7361 -0.3231 -1.2817 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4219 0.0482 -1.1776 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9396 0.4252 0.0443 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8164 0.4155 1.1448 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1280 0.0375 1.0045 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3313 0.8051 0.2475 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3267 0.8744 -0.7157 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7565 2.2394 -0.7917 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0640 2.3080 -0.3896 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7467 3.3731 -0.3392 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5698 1.0058 -0.0280 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5279 0.1296 -0.2211 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7231 -1.1923 0.0455 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9615 -1.6585 0.5087 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0003 -0.7804 0.7005 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7877 0.5576 0.4260 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8689 -1.1018 0.3023 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6638 -0.5280 1.5422 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2848 -1.0448 -1.4890 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0848 -0.6152 -2.2608 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7586 0.0477 -2.0487 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4256 0.7176 2.1181 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8094 0.0323 1.8712 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0692 0.5982 -1.7356 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9039 -1.8995 -0.1035 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0558 -2.7165 0.7025 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9590 -1.1324 1.0577 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5779 1.2530 0.5676 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