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

C17H12FNO — CID 9337914

IUPAC(E)-2-(4-fluorobenzoyl)-3-(4-methylphenyl)prop-2-enenitrile
SMILESCc1ccc(/C=C(\C#N)C(=O)c2ccc(F)cc2)cc1
InChIInChI=1S/C17H12FNO/c1-12-2-4-13(5-3-12)10-15(11-19)17(20)14-6-8-16(18)9-7-14/h2-10H,1H3/b15-10+
InChIKeyHLQAASMTXJFWKC-XNTDXEJSSA-N
MW265.29 g/mol
LogP3.92
Rot. Bonds3

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

(E)-2-(4-fluorobenzoyl)-3-(4-methylphenyl)prop-2-enenitrile (PubChem CID 9337914) has the molecular formula C17H12FNO and a molecular weight of 265.29 g/mol. Its IUPAC name is (E)-2-(4-fluorobenzoyl)-3-(4-methylphenyl)prop-2-enenitrile.

Molecular Properties

Compound Name(E)-2-(4-fluorobenzoyl)-3-(4-methylphenyl)prop-2-enenitrile
PubChem CID9337914
Molecular FormulaC17H12FNO
Molecular Weight265.29 g/mol
Exact Mass265.09
IUPAC Name(E)-2-(4-fluorobenzoyl)-3-(4-methylphenyl)prop-2-enenitrile
SMILESCc1ccc(/C=C(\C#N)C(=O)c2ccc(F)cc2)cc1
InChIInChI=1S/C17H12FNO/c1-12-2-4-13(5-3-12)10-15(11-19)17(20)14-6-8-16(18)9-7-14/h2-10H,1H3/b15-10+
InChIKeyHLQAASMTXJFWKC-XNTDXEJSSA-N
XLogP3.92
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.29
LogP ≤ 53.92
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)-2-(4-methylbenzoyl)-3-(4-methylphenyl)prop-2-enenitrile
CID 12735895
(Z)-2-(4-methylbenzoyl)-3-(4-methylphenyl)prop-2-enenitrile
CID 44725770
(E)-3-(3,4-difluorophenyl)-2-(4-fluorobenzoyl)prop-2-enenitrile
CID 9338136
(E)-3-(3-bromophenyl)-2-(4-fluorobenzoyl)prop-2-enenitrile
CID 9337863
(E)-3-(1,3-benzodioxol-5-yl)-2-(4-methylbenzoyl)prop-2-enenitrile
CID 6184524
(Z)-2-fluoro-1,3-bis(4-methylphenyl)prop-2-en-1-one
CID 102132917
(E)-3-[3-(difluoromethoxy)-4-methoxyphenyl]-2-(4-fluorobenzoyl)prop-2-enenitrile
CID 9338156
(E)-2-(4-fluorobenzoyl)-3-(furan-2-yl)prop-2-enenitrile
CID 9337840
propan-2-yl (E)-2-cyano-3-(4-methylphenyl)prop-2-enoate
CID 15317941
4-[(E)-2-cyano-3-(4-methoxyphenyl)-3-oxoprop-1-enyl]benzoate
CID 8828787
4-[(E)-2-cyano-3-oxo-3-phenylprop-1-enyl]benzonitrile
CID 5388647
3-(4-aminophenyl)-2-benzoylprop-2-enenitrile
CID 58543575

Frequently Asked Questions

What is the IUPAC name of (E)-2-(4-fluorobenzoyl)-3-(4-methylphenyl)prop-2-enenitrile?
The IUPAC name of (E)-2-(4-fluorobenzoyl)-3-(4-methylphenyl)prop-2-enenitrile (CID 9337914) is (E)-2-(4-fluorobenzoyl)-3-(4-methylphenyl)prop-2-enenitrile.
What is the SMILES notation for (E)-2-(4-fluorobenzoyl)-3-(4-methylphenyl)prop-2-enenitrile?
The canonical SMILES for (E)-2-(4-fluorobenzoyl)-3-(4-methylphenyl)prop-2-enenitrile is Cc1ccc(/C=C(\C#N)C(=O)c2ccc(F)cc2)cc1.
What is the InChIKey of (E)-2-(4-fluorobenzoyl)-3-(4-methylphenyl)prop-2-enenitrile?
The InChIKey is HLQAASMTXJFWKC-XNTDXEJSSA-N. The full InChI is InChI=1S/C17H12FNO/c1-12-2-4-13(5-3-12)10-15(11-19)17(20)14-6-8-16(18)9-7-14/h2-10H,1H3/b15-10+.
What are the key properties of (E)-2-(4-fluorobenzoyl)-3-(4-methylphenyl)prop-2-enenitrile?
(E)-2-(4-fluorobenzoyl)-3-(4-methylphenyl)prop-2-enenitrile has a molecular weight of 265.29 g/mol, XLogP of 3.92, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-(4-fluorobenzoyl)-3-(4-methylphenyl)prop-2-enenitrile is sourced from PubChem (CID 9337914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).