[4-[(E)-2-cyano-2-(2-fluorophenyl)ethenyl]phenyl] 2,2-diphenylacetate

C29H20FNO2 — CID 39114064

IUPAC[4-[(E)-2-cyano-2-(2-fluorophenyl)ethenyl]phenyl] 2,2-diphenylacetate
SMILESN#C/C(=C/c1ccc(OC(=O)C(c2ccccc2)c2ccccc2)cc1)c1ccccc1F
InChIInChI=1S/C29H20FNO2/c30-27-14-8-7-13-26(27)24(20-31)19-21-15-17-25(18-16-21)33-29(32)28(22-9-3-1-4-10-22)23-11-5-2-6-12-23/h1-19,28H/b24-19-
InChIKeyFVYZGLIDOUFOMV-CLCOLTQESA-N
MW433.48 g/mol
LogP6.63
Rot. Bonds6

About [4-[(E)-2-cyano-2-(2-fluorophenyl)ethenyl]phenyl] 2,2-diphenylacetate

[4-[(E)-2-cyano-2-(2-fluorophenyl)ethenyl]phenyl] 2,2-diphenylacetate (PubChem CID 39114064) has the molecular formula C29H20FNO2 and a molecular weight of 433.48 g/mol. Its IUPAC name is [4-[(E)-2-cyano-2-(2-fluorophenyl)ethenyl]phenyl] 2,2-diphenylacetate.

Molecular Properties

Compound Name[4-[(E)-2-cyano-2-(2-fluorophenyl)ethenyl]phenyl] 2,2-diphenylacetate
PubChem CID39114064
Molecular FormulaC29H20FNO2
Molecular Weight433.48 g/mol
Exact Mass433.15
IUPAC Name[4-[(E)-2-cyano-2-(2-fluorophenyl)ethenyl]phenyl] 2,2-diphenylacetate
SMILESN#C/C(=C/c1ccc(OC(=O)C(c2ccccc2)c2ccccc2)cc1)c1ccccc1F
InChIInChI=1S/C29H20FNO2/c30-27-14-8-7-13-26(27)24(20-31)19-21-15-17-25(18-16-21)33-29(32)28(22-9-3-1-4-10-22)23-11-5-2-6-12-23/h1-19,28H/b24-19-
InChIKeyFVYZGLIDOUFOMV-CLCOLTQESA-N
XLogP6.63
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.48
LogP ≤ 56.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

Analyze [4-[(E)-2-cyano-2-(2-fluorophenyl)ethenyl]phenyl] 2,2-diphenylacetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[4-[(E)-2-cyano-2-(2-fluorophenyl)ethenyl]phenyl] 2-methylpropanoate
CID 39114036
[4-[(E)-2-cyano-2-(2-fluorophenyl)ethenyl]phenyl] 2-phenoxyacetate
CID 39114076
[3-[(E)-2-cyano-2-(2-methoxyphenyl)ethenyl]phenyl] 2,2-diphenylacetate
CID 39115104
[4-[(E)-2-cyano-2-(2-fluorophenyl)ethenyl]phenyl] 5-bromofuran-2-carboxylate
CID 39114095
2-(2-fluorophenyl)-3-(4-phenylphenyl)prop-2-enenitrile
CID 5234959
[4-[(E)-2-cyano-2-(2-fluorophenyl)ethenyl]-2-methoxyphenyl] 3,3-diphenylpropanoate
CID 39114181
2-(2-fluorophenyl)-3-[4-(trifluoromethyl)phenyl]prop-2-enenitrile
CID 3979739
[4-[(E)-2-cyano-2-(2-fluorophenyl)ethenyl]phenyl] 2-(3-ethylphenoxy)acetate
CID 39114105
[4-[(E)-2-cyano-2-(2-methoxyphenyl)ethenyl]phenyl] 2-methoxybenzoate
CID 39113074
[4-[(E)-2-cyano-2-phenylethenyl]-2-methoxyphenyl] 2,2-diphenylacetate
CID 39114282
(Z)-3-[4-(dimethylamino)phenyl]-2-(2-fluorophenyl)prop-2-enenitrile
CID 853953
[4-[(E)-2-cyano-2-(2-fluorophenyl)ethenyl]-2-methoxyphenyl] 2-(4-methylphenoxy)acetate
CID 39114205

Frequently Asked Questions

What is the IUPAC name of [4-[(E)-2-cyano-2-(2-fluorophenyl)ethenyl]phenyl] 2,2-diphenylacetate?
The IUPAC name of [4-[(E)-2-cyano-2-(2-fluorophenyl)ethenyl]phenyl] 2,2-diphenylacetate (CID 39114064) is [4-[(E)-2-cyano-2-(2-fluorophenyl)ethenyl]phenyl] 2,2-diphenylacetate.
What is the SMILES notation for [4-[(E)-2-cyano-2-(2-fluorophenyl)ethenyl]phenyl] 2,2-diphenylacetate?
The canonical SMILES for [4-[(E)-2-cyano-2-(2-fluorophenyl)ethenyl]phenyl] 2,2-diphenylacetate is N#C/C(=C/c1ccc(OC(=O)C(c2ccccc2)c2ccccc2)cc1)c1ccccc1F.
What is the InChIKey of [4-[(E)-2-cyano-2-(2-fluorophenyl)ethenyl]phenyl] 2,2-diphenylacetate?
The InChIKey is FVYZGLIDOUFOMV-CLCOLTQESA-N. The full InChI is InChI=1S/C29H20FNO2/c30-27-14-8-7-13-26(27)24(20-31)19-21-15-17-25(18-16-21)33-29(32)28(22-9-3-1-4-10-22)23-11-5-2-6-12-23/h1-19,28H/b24-19-.
What are the key properties of [4-[(E)-2-cyano-2-(2-fluorophenyl)ethenyl]phenyl] 2,2-diphenylacetate?
[4-[(E)-2-cyano-2-(2-fluorophenyl)ethenyl]phenyl] 2,2-diphenylacetate has a molecular weight of 433.48 g/mol, XLogP of 6.63, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(E)-2-cyano-2-(2-fluorophenyl)ethenyl]phenyl] 2,2-diphenylacetate is sourced from PubChem (CID 39114064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).