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
5.8134 1.5968 0.4774 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0183 0.9803 -0.3504 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6466 0.5989 -0.0399 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0713 0.8677 1.1823 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7717 0.4891 1.4325 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9839 -0.1761 0.4746 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5570 -0.4417 -0.7375 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8795 -0.0586 -0.9979 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3047 -0.5267 0.7860 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2246 -1.1860 -0.0337 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5457 -2.4519 0.5748 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8896 -2.5324 0.8639 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4880 -3.5125 1.4011 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4953 -1.2883 0.4402 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5269 -0.4744 -0.0951 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8728 0.7643 -0.5655 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1969 1.1987 -0.5029 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1535 0.3666 0.0380 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8202 -0.8755 0.5123 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5388 1.8914 1.4851 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8222 1.8415 0.1580 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4006 0.7310 -1.3434 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6461 1.3868 1.9672 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3265 0.7064 2.4022 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9942 -0.9477 -1.5003 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2776 -0.2978 -1.9791 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8456 -1.4374 -1.0287 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1683 1.4660 -1.0024 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4550 2.1895 -0.8828 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2003 0.6661 0.1065 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5604 -1.5341 0.9373 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