(E)-3-(3,4-dichloroanilino)-1-(4-methoxyphenyl)but-2-en-1-one

C17H15Cl2NO2 — CID 5408001

IUPAC(E)-3-(3,4-dichloroanilino)-1-(4-methoxyphenyl)but-2-en-1-one
SMILESCOc1ccc(C(=O)/C=C(\C)Nc2ccc(Cl)c(Cl)c2)cc1
InChIInChI=1S/C17H15Cl2NO2/c1-11(20-13-5-8-15(18)16(19)10-13)9-17(21)12-3-6-14(22-2)7-4-12/h3-10,20H,1-2H3/b11-9+
InChIKeyZWUPHNXEHFOYRP-PKNBQFBNSA-N
MW336.22 g/mol
LogP5.20
Rot. Bonds5

About (E)-3-(3,4-dichloroanilino)-1-(4-methoxyphenyl)but-2-en-1-one

(E)-3-(3,4-dichloroanilino)-1-(4-methoxyphenyl)but-2-en-1-one (PubChem CID 5408001) has the molecular formula C17H15Cl2NO2 and a molecular weight of 336.22 g/mol. Its IUPAC name is (E)-3-(3,4-dichloroanilino)-1-(4-methoxyphenyl)but-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(3,4-dichloroanilino)-1-(4-methoxyphenyl)but-2-en-1-one
PubChem CID5408001
Molecular FormulaC17H15Cl2NO2
Molecular Weight336.22 g/mol
Exact Mass335.05
IUPAC Name(E)-3-(3,4-dichloroanilino)-1-(4-methoxyphenyl)but-2-en-1-one
SMILESCOc1ccc(C(=O)/C=C(\C)Nc2ccc(Cl)c(Cl)c2)cc1
InChIInChI=1S/C17H15Cl2NO2/c1-11(20-13-5-8-15(18)16(19)10-13)9-17(21)12-3-6-14(22-2)7-4-12/h3-10,20H,1-2H3/b11-9+
InChIKeyZWUPHNXEHFOYRP-PKNBQFBNSA-N
XLogP5.20
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500336.22
LogP ≤ 55.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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
3-(3,4-dichloroanilino)-1-phenylbut-2-en-1-one
CID 867749
(Z)-1-(4-bromophenyl)-3-(4-methoxyanilino)but-2-en-1-one
CID 5408042
methyl (Z)-3-(3,4-dichloroanilino)but-2-enoate
CID 139239204
3-(4-ethoxyanilino)-1-(4-methoxyphenyl)but-2-en-1-one
CID 2917325
(E)-3-(3-bromo-4-chloroanilino)-1-(4-bromophenyl)but-2-en-1-one
CID 39346904
1-(4-chlorophenyl)-3-(2,5-dimethoxyanilino)but-2-en-1-one
CID 799459
(E)-N-(3,4-dichlorophenyl)-3-(4-methoxyphenyl)prop-2-enamide
CID 5404828
1-(4-chlorophenyl)-3-(4-ethoxyanilino)but-2-en-1-one
CID 799424
1-(4-methoxyphenyl)-3-[(4-methyl-2-pyridinyl)amino]but-2-en-1-one
CID 23738501
(Z)-2-(4-chloroanilino)-4-(4-methoxyphenyl)-4-oxobut-2-enoate
CID 2178998

Frequently Asked Questions

What is the IUPAC name of (E)-3-(3,4-dichloroanilino)-1-(4-methoxyphenyl)but-2-en-1-one?
The IUPAC name of (E)-3-(3,4-dichloroanilino)-1-(4-methoxyphenyl)but-2-en-1-one (CID 5408001) is (E)-3-(3,4-dichloroanilino)-1-(4-methoxyphenyl)but-2-en-1-one.
What is the SMILES notation for (E)-3-(3,4-dichloroanilino)-1-(4-methoxyphenyl)but-2-en-1-one?
The canonical SMILES for (E)-3-(3,4-dichloroanilino)-1-(4-methoxyphenyl)but-2-en-1-one is COc1ccc(C(=O)/C=C(\C)Nc2ccc(Cl)c(Cl)c2)cc1.
What is the InChIKey of (E)-3-(3,4-dichloroanilino)-1-(4-methoxyphenyl)but-2-en-1-one?
The InChIKey is ZWUPHNXEHFOYRP-PKNBQFBNSA-N. The full InChI is InChI=1S/C17H15Cl2NO2/c1-11(20-13-5-8-15(18)16(19)10-13)9-17(21)12-3-6-14(22-2)7-4-12/h3-10,20H,1-2H3/b11-9+.
What are the key properties of (E)-3-(3,4-dichloroanilino)-1-(4-methoxyphenyl)but-2-en-1-one?
(E)-3-(3,4-dichloroanilino)-1-(4-methoxyphenyl)but-2-en-1-one has a molecular weight of 336.22 g/mol, XLogP of 5.20, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3,4-dichloroanilino)-1-(4-methoxyphenyl)but-2-en-1-one is sourced from PubChem (CID 5408001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).