1-(4-chlorophenyl)-3-(2,5-dimethoxyanilino)but-2-en-1-one

C18H18ClNO3 — CID 799459

IUPAC1-(4-chlorophenyl)-3-(2,5-dimethoxyanilino)but-2-en-1-one
SMILESCOc1ccc(OC)c(NC(C)=CC(=O)c2ccc(Cl)cc2)c1
InChIInChI=1S/C18H18ClNO3/c1-12(10-17(21)13-4-6-14(19)7-5-13)20-16-11-15(22-2)8-9-18(16)23-3/h4-11,20H,1-3H3
InChIKeyACPAGQZUBQHUPR-UHFFFAOYSA-N
MW331.80 g/mol
LogP4.56
Rot. Bonds6

About 1-(4-chlorophenyl)-3-(2,5-dimethoxyanilino)but-2-en-1-one

1-(4-chlorophenyl)-3-(2,5-dimethoxyanilino)but-2-en-1-one (PubChem CID 799459) has the molecular formula C18H18ClNO3 and a molecular weight of 331.80 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-3-(2,5-dimethoxyanilino)but-2-en-1-one.

Molecular Properties

Compound Name1-(4-chlorophenyl)-3-(2,5-dimethoxyanilino)but-2-en-1-one
PubChem CID799459
Molecular FormulaC18H18ClNO3
Molecular Weight331.80 g/mol
Exact Mass331.10
IUPAC Name1-(4-chlorophenyl)-3-(2,5-dimethoxyanilino)but-2-en-1-one
SMILESCOc1ccc(OC)c(NC(C)=CC(=O)c2ccc(Cl)cc2)c1
InChIInChI=1S/C18H18ClNO3/c1-12(10-17(21)13-4-6-14(19)7-5-13)20-16-11-15(22-2)8-9-18(16)23-3/h4-11,20H,1-3H3
InChIKeyACPAGQZUBQHUPR-UHFFFAOYSA-N
XLogP4.56
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.80
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-(2,5-dimethoxyanilino)-1-pyridin-4-ylbut-2-en-1-one
CID 5407929
3-(4-chloroanilino)-1-(4-methoxyphenyl)but-2-en-1-one
CID 799198
1-(4-chlorophenyl)-3-(4-methoxyanilino)but-2-en-1-one
CID 799452
2-(4-chlorophenoxy)-N-(2,5-dimethoxyphenyl)-2-methylpropanamide
CID 3657024
(E)-3-(3,4-dichloroanilino)-1-(4-methoxyphenyl)but-2-en-1-one
CID 5408001
2-(4-chlorophenoxy)-N-(2,5-dimethoxyphenyl)propanamide
CID 4943920
5-(4-chlorophenyl)-N-(2,5-dimethoxyphenyl)furan-2-carboxamide
CID 3393060
2-(4-chlorophenyl)sulfanyl-N-(2,5-dimethoxyphenyl)acetamide
CID 846639
(E)-1-(4-chlorophenyl)-3-[2-(4-methoxyphenyl)ethylamino]but-2-en-1-one
CID 6389116
(E)-1-(4-chlorophenyl)-3-(2,5-dimethylanilino)but-2-en-1-one
CID 39346936
(Z)-2-(4-chloroanilino)-4-(4-methoxyphenyl)-4-oxobut-2-enoate
CID 2178998
N-(5-chloro-2-methoxyphenyl)-5-(4-methoxyphenyl)-5-oxopentanamide
CID 55906615

Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-3-(2,5-dimethoxyanilino)but-2-en-1-one?
The IUPAC name of 1-(4-chlorophenyl)-3-(2,5-dimethoxyanilino)but-2-en-1-one (CID 799459) is 1-(4-chlorophenyl)-3-(2,5-dimethoxyanilino)but-2-en-1-one.
What is the SMILES notation for 1-(4-chlorophenyl)-3-(2,5-dimethoxyanilino)but-2-en-1-one?
The canonical SMILES for 1-(4-chlorophenyl)-3-(2,5-dimethoxyanilino)but-2-en-1-one is COc1ccc(OC)c(NC(C)=CC(=O)c2ccc(Cl)cc2)c1.
What is the InChIKey of 1-(4-chlorophenyl)-3-(2,5-dimethoxyanilino)but-2-en-1-one?
The InChIKey is ACPAGQZUBQHUPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClNO3/c1-12(10-17(21)13-4-6-14(19)7-5-13)20-16-11-15(22-2)8-9-18(16)23-3/h4-11,20H,1-3H3.
What are the key properties of 1-(4-chlorophenyl)-3-(2,5-dimethoxyanilino)but-2-en-1-one?
1-(4-chlorophenyl)-3-(2,5-dimethoxyanilino)but-2-en-1-one has a molecular weight of 331.80 g/mol, XLogP of 4.56, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-3-(2,5-dimethoxyanilino)but-2-en-1-one is sourced from PubChem (CID 799459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).