3-(3,4-dichloroanilino)-1-phenylbut-2-en-1-one

C16H13Cl2NO — CID 867749

IUPAC3-(3,4-dichloroanilino)-1-phenylbut-2-en-1-one
SMILESCC(=CC(=O)c1ccccc1)Nc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C16H13Cl2NO/c1-11(9-16(20)12-5-3-2-4-6-12)19-13-7-8-14(17)15(18)10-13/h2-10,19H,1H3
InChIKeyGAINXKLXTLABTA-UHFFFAOYSA-N
MW306.19 g/mol
LogP5.19
Rot. Bonds4

About 3-(3,4-dichloroanilino)-1-phenylbut-2-en-1-one

3-(3,4-dichloroanilino)-1-phenylbut-2-en-1-one (PubChem CID 867749) has the molecular formula C16H13Cl2NO and a molecular weight of 306.19 g/mol. Its IUPAC name is 3-(3,4-dichloroanilino)-1-phenylbut-2-en-1-one.

Molecular Properties

Compound Name3-(3,4-dichloroanilino)-1-phenylbut-2-en-1-one
PubChem CID867749
Molecular FormulaC16H13Cl2NO
Molecular Weight306.19 g/mol
Exact Mass305.04
IUPAC Name3-(3,4-dichloroanilino)-1-phenylbut-2-en-1-one
SMILESCC(=CC(=O)c1ccccc1)Nc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C16H13Cl2NO/c1-11(9-16(20)12-5-3-2-4-6-12)19-13-7-8-14(17)15(18)10-13/h2-10,19H,1H3
InChIKeyGAINXKLXTLABTA-UHFFFAOYSA-N
XLogP5.19
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500306.19
LogP ≤ 55.19
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

(Z)-3-(4-chloroanilino)-1-phenylbut-2-en-1-one
CID 5408006
(E)-3-(3,4-dichloroanilino)-1-(4-methoxyphenyl)but-2-en-1-one
CID 5408001
(E)-3-(4-fluoro-3-methylanilino)-1-phenylbut-2-en-1-one
CID 6311790
3-(4-fluoro-3-methylanilino)-1-phenylbut-2-en-1-one
CID 5244716
methyl (Z)-3-(3,4-dichloroanilino)but-2-enoate
CID 139239204
3-(1,3-benzodioxol-5-ylamino)-1-phenylbut-2-en-1-one
CID 896427
(E)-3-(3-bromo-4-chloroanilino)-1-(4-bromophenyl)but-2-en-1-one
CID 39346904
3-chloro-N-(3,4-dichlorophenyl)but-2-enamide
CID 54340500
ethyl 3-[[(E)-4-(4-chlorophenyl)-4-oxobut-2-en-2-yl]amino]benzoate
CID 39346920
(E)-3-(3-methylanilino)-1-(4-methylphenyl)but-2-en-1-one
CID 39346765
(E)-3-(3-bromoanilino)-1-(4-bromophenyl)but-2-en-1-one
CID 39346840
(Z)-3-[(3-hydroxy-2-pyridinyl)amino]-1-phenylbut-2-en-1-one
CID 56970838

Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dichloroanilino)-1-phenylbut-2-en-1-one?
The IUPAC name of 3-(3,4-dichloroanilino)-1-phenylbut-2-en-1-one (CID 867749) is 3-(3,4-dichloroanilino)-1-phenylbut-2-en-1-one.
What is the SMILES notation for 3-(3,4-dichloroanilino)-1-phenylbut-2-en-1-one?
The canonical SMILES for 3-(3,4-dichloroanilino)-1-phenylbut-2-en-1-one is CC(=CC(=O)c1ccccc1)Nc1ccc(Cl)c(Cl)c1.
What is the InChIKey of 3-(3,4-dichloroanilino)-1-phenylbut-2-en-1-one?
The InChIKey is GAINXKLXTLABTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13Cl2NO/c1-11(9-16(20)12-5-3-2-4-6-12)19-13-7-8-14(17)15(18)10-13/h2-10,19H,1H3.
What are the key properties of 3-(3,4-dichloroanilino)-1-phenylbut-2-en-1-one?
3-(3,4-dichloroanilino)-1-phenylbut-2-en-1-one has a molecular weight of 306.19 g/mol, XLogP of 5.19, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dichloroanilino)-1-phenylbut-2-en-1-one is sourced from PubChem (CID 867749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).