1-(4-chlorophenyl)-3-(2,3-dimethylanilino)but-2-en-1-one

C18H18ClNO — CID 798918

IUPAC1-(4-chlorophenyl)-3-(2,3-dimethylanilino)but-2-en-1-one
SMILESCC(=CC(=O)c1ccc(Cl)cc1)Nc1cccc(C)c1C
InChIInChI=1S/C18H18ClNO/c1-12-5-4-6-17(14(12)3)20-13(2)11-18(21)15-7-9-16(19)10-8-15/h4-11,20H,1-3H3
InChIKeyIJNBXHIQGXLIAE-UHFFFAOYSA-N
MW299.80 g/mol
LogP5.16
Rot. Bonds4

About 1-(4-chlorophenyl)-3-(2,3-dimethylanilino)but-2-en-1-one

1-(4-chlorophenyl)-3-(2,3-dimethylanilino)but-2-en-1-one (PubChem CID 798918) has the molecular formula C18H18ClNO and a molecular weight of 299.80 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-3-(2,3-dimethylanilino)but-2-en-1-one.

Molecular Properties

Compound Name1-(4-chlorophenyl)-3-(2,3-dimethylanilino)but-2-en-1-one
PubChem CID798918
Molecular FormulaC18H18ClNO
Molecular Weight299.80 g/mol
Exact Mass299.11
IUPAC Name1-(4-chlorophenyl)-3-(2,3-dimethylanilino)but-2-en-1-one
SMILESCC(=CC(=O)c1ccc(Cl)cc1)Nc1cccc(C)c1C
InChIInChI=1S/C18H18ClNO/c1-12-5-4-6-17(14(12)3)20-13(2)11-18(21)15-7-9-16(19)10-8-15/h4-11,20H,1-3H3
InChIKeyIJNBXHIQGXLIAE-UHFFFAOYSA-N
XLogP5.16
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500299.80
LogP ≤ 55.16
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)-3-(2,3-dichloroanilino)-1-(4-methylphenyl)but-2-en-1-one
CID 39346819
(E)-1-(4-bromophenyl)-3-(5-chloro-2-methylanilino)but-2-en-1-one
CID 39388474
1-[(4-chlorobenzoyl)amino]-3-(2,3-dimethylphenyl)thiourea
CID 4873617
(Z)-3-(2,6-dimethylanilino)-1-phenylbut-2-en-1-one
CID 177395416
4-chloro-N-[2-(2,3-dimethylanilino)-2-oxoethyl]-N-methylbenzamide
CID 8503588
(E)-3-(2-bromo-4-chloroanilino)-1-(4-methylphenyl)but-2-en-1-one
CID 39346824
(Z)-3-[2-[2-(2,6-dimethylphenyl)ethyl]anilino]-1-phenylbut-2-en-1-one
CID 71027276
1-(4-chlorophenyl)-3-methylbut-2-en-1-one
CID 15164203
N-[2-[[3-(4-chlorophenyl)-3-oxo-1-phenylprop-1-enyl]amino]phenyl]acetamide
CID 175155233
1-[1-(4-chlorophenyl)ethylideneamino]-3-(2,3-dimethylphenyl)thiourea
CID 3274900
4-chloro-N-[(2S)-1-(2,3-dimethylanilino)-4-methyl-1-oxopentan-2-yl]benzamide
CID 8714295
ethyl 3-[[(E)-4-(4-chlorophenyl)-4-oxobut-2-en-2-yl]amino]benzoate
CID 39346920

Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-3-(2,3-dimethylanilino)but-2-en-1-one?
The IUPAC name of 1-(4-chlorophenyl)-3-(2,3-dimethylanilino)but-2-en-1-one (CID 798918) is 1-(4-chlorophenyl)-3-(2,3-dimethylanilino)but-2-en-1-one.
What is the SMILES notation for 1-(4-chlorophenyl)-3-(2,3-dimethylanilino)but-2-en-1-one?
The canonical SMILES for 1-(4-chlorophenyl)-3-(2,3-dimethylanilino)but-2-en-1-one is CC(=CC(=O)c1ccc(Cl)cc1)Nc1cccc(C)c1C.
What is the InChIKey of 1-(4-chlorophenyl)-3-(2,3-dimethylanilino)but-2-en-1-one?
The InChIKey is IJNBXHIQGXLIAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClNO/c1-12-5-4-6-17(14(12)3)20-13(2)11-18(21)15-7-9-16(19)10-8-15/h4-11,20H,1-3H3.
What are the key properties of 1-(4-chlorophenyl)-3-(2,3-dimethylanilino)but-2-en-1-one?
1-(4-chlorophenyl)-3-(2,3-dimethylanilino)but-2-en-1-one has a molecular weight of 299.80 g/mol, XLogP of 5.16, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-3-(2,3-dimethylanilino)but-2-en-1-one is sourced from PubChem (CID 798918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).