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
2.4585 -2.8946 4.4859 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8898 -2.3175 3.4028 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9935 -1.8604 2.3656 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4847 -1.1970 1.2636 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6018 -0.7630 0.2627 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2639 -0.9880 0.3638 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2238 -1.6565 1.4759 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6467 -2.0928 2.4783 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6204 -0.5900 -0.5720 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3154 0.0941 -1.7358 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7810 -0.5721 -2.9038 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7203 0.1885 -3.5737 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3335 -0.0810 -4.6469 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8986 1.4082 -2.8081 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0859 1.3701 -1.7154 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0623 2.4147 -0.8033 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8561 3.5214 -0.9709 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6851 3.5758 -2.0732 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7030 2.5364 -2.9725 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1769 -3.2183 5.2316 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4337 -3.0889 4.7255 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9569 -2.1646 3.2539 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5518 -1.0051 1.1610 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0799 -0.2478 -0.5712 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2856 -1.8375 1.5617 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1662 -2.6016 3.2978 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7637 0.3495 -1.8546 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4013 2.3396 0.0509 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8434 4.3571 -0.2496 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3135 4.4661 -2.1922 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3389 2.5551 -3.8378 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