(E)-2-(2-fluorobenzoyl)-3-(4-phenylphenyl)prop-2-enenitrile

C22H14FNO — CID 9337068

IUPAC(E)-2-(2-fluorobenzoyl)-3-(4-phenylphenyl)prop-2-enenitrile
SMILESN#C/C(=C\c1ccc(-c2ccccc2)cc1)C(=O)c1ccccc1F
InChIInChI=1S/C22H14FNO/c23-21-9-5-4-8-20(21)22(25)19(15-24)14-16-10-12-18(13-11-16)17-6-2-1-3-7-17/h1-14H/b19-14+
InChIKeyCAGPQRUAXWVYRK-XMHGGMMESA-N
MW327.36 g/mol
LogP5.28
Rot. Bonds4

About (E)-2-(2-fluorobenzoyl)-3-(4-phenylphenyl)prop-2-enenitrile

(E)-2-(2-fluorobenzoyl)-3-(4-phenylphenyl)prop-2-enenitrile (PubChem CID 9337068) has the molecular formula C22H14FNO and a molecular weight of 327.36 g/mol. Its IUPAC name is (E)-2-(2-fluorobenzoyl)-3-(4-phenylphenyl)prop-2-enenitrile.

Molecular Properties

Compound Name(E)-2-(2-fluorobenzoyl)-3-(4-phenylphenyl)prop-2-enenitrile
PubChem CID9337068
Molecular FormulaC22H14FNO
Molecular Weight327.36 g/mol
Exact Mass327.11
IUPAC Name(E)-2-(2-fluorobenzoyl)-3-(4-phenylphenyl)prop-2-enenitrile
SMILESN#C/C(=C\c1ccc(-c2ccccc2)cc1)C(=O)c1ccccc1F
InChIInChI=1S/C22H14FNO/c23-21-9-5-4-8-20(21)22(25)19(15-24)14-16-10-12-18(13-11-16)17-6-2-1-3-7-17/h1-14H/b19-14+
InChIKeyCAGPQRUAXWVYRK-XMHGGMMESA-N
XLogP5.28
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500327.36
LogP ≤ 55.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-3-(4-ethoxyphenyl)-2-(2-fluorobenzoyl)prop-2-enenitrile
CID 9337040
2-(2-fluorophenyl)-3-(4-phenylphenyl)prop-2-enenitrile
CID 5234959
(E)-2-(2-fluorobenzoyl)-3-(4-hydroxy-3,5-dimethylphenyl)prop-2-enenitrile
CID 9337235
(E)-3-(4-chloro-3-nitrophenyl)-2-(2-fluorobenzoyl)prop-2-enenitrile
CID 9337062
(E)-2-cyano-N,N-dimethyl-3-(4-phenylphenyl)prop-2-enamide
CID 132546388
4,4-dimethyl-3-oxo-2-[(4-phenylphenyl)methylidene]pentanenitrile
CID 4797225
(E)-3-[4-(difluoromethoxy)-3-methoxyphenyl]-2-(2-fluorobenzoyl)prop-2-enenitrile
CID 9337141
(E)-3-(4-bromothiophen-2-yl)-2-(2-fluorobenzoyl)prop-2-enenitrile
CID 9337234
N-carbamoyl-2-cyano-3-(4-phenylphenyl)prop-2-enamide
CID 73380544
[2-(2-fluorophenyl)-2-oxoethyl] (E)-2-cyano-3-(4-methylphenyl)prop-2-enoate
CID 8880650
tert-butyl [4-[(E)-2-cyano-3-(2-fluorophenyl)-3-oxoprop-1-enyl]-2-methoxyphenyl] carbonate
CID 9337111
2-cyano-3-(4-phenylphenyl)-N-[(4-phenylphenyl)methylideneamino]prop-2-enamide
CID 4564654

Frequently Asked Questions

What is the IUPAC name of (E)-2-(2-fluorobenzoyl)-3-(4-phenylphenyl)prop-2-enenitrile?
The IUPAC name of (E)-2-(2-fluorobenzoyl)-3-(4-phenylphenyl)prop-2-enenitrile (CID 9337068) is (E)-2-(2-fluorobenzoyl)-3-(4-phenylphenyl)prop-2-enenitrile.
What is the SMILES notation for (E)-2-(2-fluorobenzoyl)-3-(4-phenylphenyl)prop-2-enenitrile?
The canonical SMILES for (E)-2-(2-fluorobenzoyl)-3-(4-phenylphenyl)prop-2-enenitrile is N#C/C(=C\c1ccc(-c2ccccc2)cc1)C(=O)c1ccccc1F.
What is the InChIKey of (E)-2-(2-fluorobenzoyl)-3-(4-phenylphenyl)prop-2-enenitrile?
The InChIKey is CAGPQRUAXWVYRK-XMHGGMMESA-N. The full InChI is InChI=1S/C22H14FNO/c23-21-9-5-4-8-20(21)22(25)19(15-24)14-16-10-12-18(13-11-16)17-6-2-1-3-7-17/h1-14H/b19-14+.
What are the key properties of (E)-2-(2-fluorobenzoyl)-3-(4-phenylphenyl)prop-2-enenitrile?
(E)-2-(2-fluorobenzoyl)-3-(4-phenylphenyl)prop-2-enenitrile has a molecular weight of 327.36 g/mol, XLogP of 5.28, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-(2-fluorobenzoyl)-3-(4-phenylphenyl)prop-2-enenitrile is sourced from PubChem (CID 9337068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).