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

C18H15NO — CID 12735895

IUPAC(E)-2-(4-methylbenzoyl)-3-(4-methylphenyl)prop-2-enenitrile
SMILESCc1ccc(/C=C(\C#N)C(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C18H15NO/c1-13-3-7-15(8-4-13)11-17(12-19)18(20)16-9-5-14(2)6-10-16/h3-11H,1-2H3/b17-11+
InChIKeyJFCNQTLEYXARGV-GZTJUZNOSA-N
MW261.32 g/mol
LogP4.09
Rot. Bonds3

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

(E)-2-(4-methylbenzoyl)-3-(4-methylphenyl)prop-2-enenitrile (PubChem CID 12735895) has the molecular formula C18H15NO and a molecular weight of 261.32 g/mol. Its IUPAC name is (E)-2-(4-methylbenzoyl)-3-(4-methylphenyl)prop-2-enenitrile.

Molecular Properties

Compound Name(E)-2-(4-methylbenzoyl)-3-(4-methylphenyl)prop-2-enenitrile
PubChem CID12735895
Molecular FormulaC18H15NO
Molecular Weight261.32 g/mol
Exact Mass261.12
IUPAC Name(E)-2-(4-methylbenzoyl)-3-(4-methylphenyl)prop-2-enenitrile
SMILESCc1ccc(/C=C(\C#N)C(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C18H15NO/c1-13-3-7-15(8-4-13)11-17(12-19)18(20)16-9-5-14(2)6-10-16/h3-11H,1-2H3/b17-11+
InChIKeyJFCNQTLEYXARGV-GZTJUZNOSA-N
XLogP4.09
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.32
LogP ≤ 54.09
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

(Z)-2-(4-methylbenzoyl)-3-(4-methylphenyl)prop-2-enenitrile
CID 44725770
(E)-2-(4-fluorobenzoyl)-3-(4-methylphenyl)prop-2-enenitrile
CID 9337914
(E)-3-(1,3-benzodioxol-5-yl)-2-(4-methylbenzoyl)prop-2-enenitrile
CID 6184524
propan-2-yl (E)-2-cyano-3-(4-methylphenyl)prop-2-enoate
CID 15317941
(Z)-2-fluoro-1,3-bis(4-methylphenyl)prop-2-en-1-one
CID 102132917
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
(E)-2-benzoyl-3-[4-(dimethylamino)phenyl]prop-2-enenitrile
CID 5388631
4-[(E)-2-cyano-3-(4-methylanilino)-3-oxoprop-1-enyl]benzoic acid
CID 957163
(E)-3-[4-(dimethylamino)phenyl]-2-(4-methoxybenzoyl)prop-2-enenitrile
CID 8685083
2-(4-methoxybenzoyl)-3-(3-methylphenyl)prop-2-enenitrile
CID 4828488

Frequently Asked Questions

What is the IUPAC name of (E)-2-(4-methylbenzoyl)-3-(4-methylphenyl)prop-2-enenitrile?
The IUPAC name of (E)-2-(4-methylbenzoyl)-3-(4-methylphenyl)prop-2-enenitrile (CID 12735895) is (E)-2-(4-methylbenzoyl)-3-(4-methylphenyl)prop-2-enenitrile.
What is the SMILES notation for (E)-2-(4-methylbenzoyl)-3-(4-methylphenyl)prop-2-enenitrile?
The canonical SMILES for (E)-2-(4-methylbenzoyl)-3-(4-methylphenyl)prop-2-enenitrile is Cc1ccc(/C=C(\C#N)C(=O)c2ccc(C)cc2)cc1.
What is the InChIKey of (E)-2-(4-methylbenzoyl)-3-(4-methylphenyl)prop-2-enenitrile?
The InChIKey is JFCNQTLEYXARGV-GZTJUZNOSA-N. The full InChI is InChI=1S/C18H15NO/c1-13-3-7-15(8-4-13)11-17(12-19)18(20)16-9-5-14(2)6-10-16/h3-11H,1-2H3/b17-11+.
What are the key properties of (E)-2-(4-methylbenzoyl)-3-(4-methylphenyl)prop-2-enenitrile?
(E)-2-(4-methylbenzoyl)-3-(4-methylphenyl)prop-2-enenitrile has a molecular weight of 261.32 g/mol, XLogP of 4.09, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-(4-methylbenzoyl)-3-(4-methylphenyl)prop-2-enenitrile is sourced from PubChem (CID 12735895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).