3-(4-methylanilino)-1,4-diphenylbut-2-en-1-one

C23H21NO — CID 4311429

IUPAC3-(4-methylanilino)-1,4-diphenylbut-2-en-1-one
SMILESCc1ccc(NC(=CC(=O)c2ccccc2)Cc2ccccc2)cc1
InChIInChI=1S/C23H21NO/c1-18-12-14-21(15-13-18)24-22(16-19-8-4-2-5-9-19)17-23(25)20-10-6-3-7-11-20/h2-15,17,24H,16H2,1H3
InChIKeyNIYXZRGCFRSLLX-UHFFFAOYSA-N
MW327.43 g/mol
LogP5.42
Rot. Bonds6

About 3-(4-methylanilino)-1,4-diphenylbut-2-en-1-one

3-(4-methylanilino)-1,4-diphenylbut-2-en-1-one (PubChem CID 4311429) has the molecular formula C23H21NO and a molecular weight of 327.43 g/mol. Its IUPAC name is 3-(4-methylanilino)-1,4-diphenylbut-2-en-1-one.

Molecular Properties

Compound Name3-(4-methylanilino)-1,4-diphenylbut-2-en-1-one
PubChem CID4311429
Molecular FormulaC23H21NO
Molecular Weight327.43 g/mol
Exact Mass327.16
IUPAC Name3-(4-methylanilino)-1,4-diphenylbut-2-en-1-one
SMILESCc1ccc(NC(=CC(=O)c2ccccc2)Cc2ccccc2)cc1
InChIInChI=1S/C23H21NO/c1-18-12-14-21(15-13-18)24-22(16-19-8-4-2-5-9-19)17-23(25)20-10-6-3-7-11-20/h2-15,17,24H,16H2,1H3
InChIKeyNIYXZRGCFRSLLX-UHFFFAOYSA-N
XLogP5.42
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500327.43
LogP ≤ 55.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(E)-1,4-diphenyl-3-(propylamino)but-2-en-1-one
CID 11414802
(E)-3-anilino-1-(4-methylphenyl)-3-phenylprop-2-en-1-one
CID 22305442
3-(4-methoxyanilino)-1-phenylpent-2-en-1-one
CID 3777683
2-(4-methylanilino)-4-(4-methylphenyl)-4-oxobut-2-enoic acid
CID 2933446
(Z)-3-anilino-1-(4-methylphenyl)-3-methylsulfanylprop-2-en-1-one
CID 13238136
3-(4-methoxyanilino)-3-(4-methylphenyl)-1-phenylprop-2-en-1-one
CID 4672353
(Z)-3-(4-chloroanilino)-1-phenylbut-2-en-1-one
CID 5408006
(Z)-4-(4-methylanilino)-5-[4-methyl-2,5-bis(phenylmethoxy)phenyl]pent-3-en-2-one
CID 14916540
N-(4-methylphenyl)-3-phenylpropanamide
CID 778861
3-methyl-N-[4-[(2-phenylacetyl)amino]phenyl]benzamide
CID 5343922
(E)-3-amino-3-(4-methylphenyl)-1-phenylprop-2-en-1-one
CID 21160961
(Z)-3-amino-3-(4-methylphenyl)-1-phenylprop-2-en-1-one
CID 5376861

Frequently Asked Questions

What is the IUPAC name of 3-(4-methylanilino)-1,4-diphenylbut-2-en-1-one?
The IUPAC name of 3-(4-methylanilino)-1,4-diphenylbut-2-en-1-one (CID 4311429) is 3-(4-methylanilino)-1,4-diphenylbut-2-en-1-one.
What is the SMILES notation for 3-(4-methylanilino)-1,4-diphenylbut-2-en-1-one?
The canonical SMILES for 3-(4-methylanilino)-1,4-diphenylbut-2-en-1-one is Cc1ccc(NC(=CC(=O)c2ccccc2)Cc2ccccc2)cc1.
What is the InChIKey of 3-(4-methylanilino)-1,4-diphenylbut-2-en-1-one?
The InChIKey is NIYXZRGCFRSLLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21NO/c1-18-12-14-21(15-13-18)24-22(16-19-8-4-2-5-9-19)17-23(25)20-10-6-3-7-11-20/h2-15,17,24H,16H2,1H3.
What are the key properties of 3-(4-methylanilino)-1,4-diphenylbut-2-en-1-one?
3-(4-methylanilino)-1,4-diphenylbut-2-en-1-one has a molecular weight of 327.43 g/mol, XLogP of 5.42, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methylanilino)-1,4-diphenylbut-2-en-1-one is sourced from PubChem (CID 4311429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).