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

C18H18ClNO — CID 39346936

IUPAC(E)-1-(4-chlorophenyl)-3-(2,5-dimethylanilino)but-2-en-1-one
SMILESC/C(=C\C(=O)c1ccc(Cl)cc1)Nc1cc(C)ccc1C
InChIInChI=1S/C18H18ClNO/c1-12-4-5-13(2)17(10-12)20-14(3)11-18(21)15-6-8-16(19)9-7-15/h4-11,20H,1-3H3/b14-11+
InChIKeyRBQLJEVBKYMYJK-SDNWHVSQSA-N
MW299.80 g/mol
LogP5.16
Rot. Bonds4

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

(E)-1-(4-chlorophenyl)-3-(2,5-dimethylanilino)but-2-en-1-one (PubChem CID 39346936) has the molecular formula C18H18ClNO and a molecular weight of 299.80 g/mol. Its IUPAC name is (E)-1-(4-chlorophenyl)-3-(2,5-dimethylanilino)but-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(4-chlorophenyl)-3-(2,5-dimethylanilino)but-2-en-1-one
PubChem CID39346936
Molecular FormulaC18H18ClNO
Molecular Weight299.80 g/mol
Exact Mass299.11
IUPAC Name(E)-1-(4-chlorophenyl)-3-(2,5-dimethylanilino)but-2-en-1-one
SMILESC/C(=C\C(=O)c1ccc(Cl)cc1)Nc1cc(C)ccc1C
InChIInChI=1S/C18H18ClNO/c1-12-4-5-13(2)17(10-12)20-14(3)11-18(21)15-6-8-16(19)9-7-15/h4-11,20H,1-3H3/b14-11+
InChIKeyRBQLJEVBKYMYJK-SDNWHVSQSA-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)-1-(4-bromophenyl)-3-(5-chloro-2-methylanilino)but-2-en-1-one
CID 39388474
(E)-3-(2-bromo-4-chloroanilino)-1-(4-methylphenyl)but-2-en-1-one
CID 39346824
1-(4-chlorophenyl)-3-(2,3-dimethylanilino)but-2-en-1-one
CID 798918
(E)-3-(2,3-dichloroanilino)-1-(4-methylphenyl)but-2-en-1-one
CID 39346819
4-chloro-N-[(2,5-dimethylphenyl)carbamothioyl]benzamide
CID 875189
(E)-3-(3-methylanilino)-1-(4-methylphenyl)but-2-en-1-one
CID 39346765
1-(4-chlorophenyl)-3-methylbut-2-en-1-one
CID 15164203
2-(2-chloro-5-methylanilino)-N-(5-chloro-2-methylphenyl)acetamide
CID 107634645
3-(4-chloroanilino)-N-(2,5-dimethylphenyl)propanamide
CID 109035266
(Z)-4-(4-chlorophenyl)-2-(4-methylanilino)-4-oxobut-2-enoic acid
CID 24835990
3-(4-chloroanilino)-1-(4-methoxyphenyl)but-2-en-1-one
CID 799198
2-N-(4-chlorophenyl)-1-N-(2,5-dimethylphenyl)cyclopropane-1,2-dicarboxamide
CID 109141594

Frequently Asked Questions

What is the IUPAC name of (E)-1-(4-chlorophenyl)-3-(2,5-dimethylanilino)but-2-en-1-one?
The IUPAC name of (E)-1-(4-chlorophenyl)-3-(2,5-dimethylanilino)but-2-en-1-one (CID 39346936) is (E)-1-(4-chlorophenyl)-3-(2,5-dimethylanilino)but-2-en-1-one.
What is the SMILES notation for (E)-1-(4-chlorophenyl)-3-(2,5-dimethylanilino)but-2-en-1-one?
The canonical SMILES for (E)-1-(4-chlorophenyl)-3-(2,5-dimethylanilino)but-2-en-1-one is C/C(=C\C(=O)c1ccc(Cl)cc1)Nc1cc(C)ccc1C.
What is the InChIKey of (E)-1-(4-chlorophenyl)-3-(2,5-dimethylanilino)but-2-en-1-one?
The InChIKey is RBQLJEVBKYMYJK-SDNWHVSQSA-N. The full InChI is InChI=1S/C18H18ClNO/c1-12-4-5-13(2)17(10-12)20-14(3)11-18(21)15-6-8-16(19)9-7-15/h4-11,20H,1-3H3/b14-11+.
What are the key properties of (E)-1-(4-chlorophenyl)-3-(2,5-dimethylanilino)but-2-en-1-one?
(E)-1-(4-chlorophenyl)-3-(2,5-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 (E)-1-(4-chlorophenyl)-3-(2,5-dimethylanilino)but-2-en-1-one is sourced from PubChem (CID 39346936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).