(2E,4E)-2-(4-fluorobenzoyl)-5-phenylpenta-2,4-dienenitrile

C18H12FNO — CID 9337821

IUPAC(2E,4E)-2-(4-fluorobenzoyl)-5-phenylpenta-2,4-dienenitrile
SMILESN#C/C(=C\C=C\c1ccccc1)C(=O)c1ccc(F)cc1
InChIInChI=1S/C18H12FNO/c19-17-11-9-15(10-12-17)18(21)16(13-20)8-4-7-14-5-2-1-3-6-14/h1-12H/b7-4+,16-8+
InChIKeyVTNNZPCJZRESBO-LHQXNBGVSA-N
MW277.30 g/mol
LogP4.17
Rot. Bonds4

About (2E,4E)-2-(4-fluorobenzoyl)-5-phenylpenta-2,4-dienenitrile

(2E,4E)-2-(4-fluorobenzoyl)-5-phenylpenta-2,4-dienenitrile (PubChem CID 9337821) has the molecular formula C18H12FNO and a molecular weight of 277.30 g/mol. Its IUPAC name is (2E,4E)-2-(4-fluorobenzoyl)-5-phenylpenta-2,4-dienenitrile.

Molecular Properties

Compound Name(2E,4E)-2-(4-fluorobenzoyl)-5-phenylpenta-2,4-dienenitrile
PubChem CID9337821
Molecular FormulaC18H12FNO
Molecular Weight277.30 g/mol
Exact Mass277.09
IUPAC Name(2E,4E)-2-(4-fluorobenzoyl)-5-phenylpenta-2,4-dienenitrile
SMILESN#C/C(=C\C=C\c1ccccc1)C(=O)c1ccc(F)cc1
InChIInChI=1S/C18H12FNO/c19-17-11-9-15(10-12-17)18(21)16(13-20)8-4-7-14-5-2-1-3-6-14/h1-12H/b7-4+,16-8+
InChIKeyVTNNZPCJZRESBO-LHQXNBGVSA-N
XLogP4.17
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.30
LogP ≤ 54.17
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'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

(2E,4E)-2-cyano-N-(4-fluorophenyl)-5-phenylpenta-2,4-dienamide
CID 6106364
(2E,4Z)-2-(4-fluorophenyl)-5-phenylpenta-2,4-dienenitrile
CID 20836458
(E)-3-(3-bromophenyl)-2-(4-fluorobenzoyl)prop-2-enenitrile
CID 9337863
(Z)-3-amino-2-benzoylprop-2-enenitrile
CID 163298750
(E)-2-(4-fluorobenzoyl)-3-(4-methylphenyl)prop-2-enenitrile
CID 9337914
methyl 5-(2-cyano-5-phenylpenta-2,4-dienoyl)-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 704170
(E)-3-(3,4-difluorophenyl)-2-(4-fluorobenzoyl)prop-2-enenitrile
CID 9338136
(E)-2-(4-fluorobenzoyl)-3-naphthalen-1-ylprop-2-enenitrile
CID 9337835
(2E,4E)-2-cyano-N-(2,5-dimethylpyrrol-1-yl)-5-phenylpenta-2,4-dienamide
CID 126392520
octyl 2-cyano-5-phenylpenta-2,4-dienoate
CID 72606542
(E)-2-(4-fluorobenzoyl)-3-(furan-2-yl)prop-2-enenitrile
CID 9337840
(2E,4E)-2-cyano-N-(2-methylcyclohexyl)-5-phenylpenta-2,4-dienamide
CID 5349952

Frequently Asked Questions

What is the IUPAC name of (2E,4E)-2-(4-fluorobenzoyl)-5-phenylpenta-2,4-dienenitrile?
The IUPAC name of (2E,4E)-2-(4-fluorobenzoyl)-5-phenylpenta-2,4-dienenitrile (CID 9337821) is (2E,4E)-2-(4-fluorobenzoyl)-5-phenylpenta-2,4-dienenitrile.
What is the SMILES notation for (2E,4E)-2-(4-fluorobenzoyl)-5-phenylpenta-2,4-dienenitrile?
The canonical SMILES for (2E,4E)-2-(4-fluorobenzoyl)-5-phenylpenta-2,4-dienenitrile is N#C/C(=C\C=C\c1ccccc1)C(=O)c1ccc(F)cc1.
What is the InChIKey of (2E,4E)-2-(4-fluorobenzoyl)-5-phenylpenta-2,4-dienenitrile?
The InChIKey is VTNNZPCJZRESBO-LHQXNBGVSA-N. The full InChI is InChI=1S/C18H12FNO/c19-17-11-9-15(10-12-17)18(21)16(13-20)8-4-7-14-5-2-1-3-6-14/h1-12H/b7-4+,16-8+.
What are the key properties of (2E,4E)-2-(4-fluorobenzoyl)-5-phenylpenta-2,4-dienenitrile?
(2E,4E)-2-(4-fluorobenzoyl)-5-phenylpenta-2,4-dienenitrile has a molecular weight of 277.30 g/mol, XLogP of 4.17, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4E)-2-(4-fluorobenzoyl)-5-phenylpenta-2,4-dienenitrile is sourced from PubChem (CID 9337821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).