(Z)-3-(3-acetylanilino)-1-(3,4-dichlorophenyl)prop-2-en-1-one

C17H13Cl2NO2 — CID 5350578

IUPAC(Z)-3-(3-acetylanilino)-1-(3,4-dichlorophenyl)prop-2-en-1-one
SMILESCC(=O)c1cccc(N/C=C\C(=O)c2ccc(Cl)c(Cl)c2)c1
InChIInChI=1S/C17H13Cl2NO2/c1-11(21)12-3-2-4-14(9-12)20-8-7-17(22)13-5-6-15(18)16(19)10-13/h2-10,20H,1H3/b8-7-
InChIKeyILLCTVTVFREUDI-FPLPWBNLSA-N
MW334.20 g/mol
LogP5.00
Rot. Bonds5

About (Z)-3-(3-acetylanilino)-1-(3,4-dichlorophenyl)prop-2-en-1-one

(Z)-3-(3-acetylanilino)-1-(3,4-dichlorophenyl)prop-2-en-1-one (PubChem CID 5350578) has the molecular formula C17H13Cl2NO2 and a molecular weight of 334.20 g/mol. Its IUPAC name is (Z)-3-(3-acetylanilino)-1-(3,4-dichlorophenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(Z)-3-(3-acetylanilino)-1-(3,4-dichlorophenyl)prop-2-en-1-one
PubChem CID5350578
Molecular FormulaC17H13Cl2NO2
Molecular Weight334.20 g/mol
Exact Mass333.03
IUPAC Name(Z)-3-(3-acetylanilino)-1-(3,4-dichlorophenyl)prop-2-en-1-one
SMILESCC(=O)c1cccc(N/C=C\C(=O)c2ccc(Cl)c(Cl)c2)c1
InChIInChI=1S/C17H13Cl2NO2/c1-11(21)12-3-2-4-14(9-12)20-8-7-17(22)13-5-6-15(18)16(19)10-13/h2-10,20H,1H3/b8-7-
InChIKeyILLCTVTVFREUDI-FPLPWBNLSA-N
XLogP5.00
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500334.20
LogP ≤ 55.00
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

(Z)-3-(3-chloroanilino)-1-(3,4-dichlorophenyl)prop-2-en-1-one
CID 20786873
(Z)-3-(3-chloroanilino)-1-(3-methylphenyl)prop-2-en-1-one
CID 18531505
N-(3-acetylphenyl)-3,4-dichlorobenzenesulfonamide
CID 3702970
(Z)-3-(3-acetylanilino)-2-cyano-N-(3,4-dichlorophenyl)prop-2-enamide
CID 108821752
(E)-3-(4-acetylanilino)-1-(4-chlorophenyl)prop-2-en-1-one
CID 5409095
N-(3-acetylphenyl)-4-[[(E)-3-(1,3-benzodioxol-5-yl)-3-oxoprop-1-enyl]amino]benzenesulfonamide
CID 1224198
(Z)-3-(3-chloroanilino)-1-(3,4-dimethoxyphenyl)prop-2-en-1-one
CID 98392202
(Z)-3-(4-acetylanilino)-1-naphthalen-2-ylprop-2-en-1-one
CID 5345610
ethane;(Z)-3-(3-hydroxyanilino)-1-phenylprop-2-en-1-one
CID 145409740
(Z)-3-(3-chloroanilino)-1-(2,5-dichlorophenyl)prop-2-en-1-one
CID 18531911
3-[[(Z)-3-(4-methoxyphenyl)-3-oxoprop-1-enyl]amino]benzoate
CID 7348792
N-[3-[(Z)-3-[4-[(Z)-3-(3-acetamidophenyl)-3-oxoprop-1-enyl]phenyl]prop-2-enoyl]phenyl]acetamide
CID 21159287

Frequently Asked Questions

What is the IUPAC name of (Z)-3-(3-acetylanilino)-1-(3,4-dichlorophenyl)prop-2-en-1-one?
The IUPAC name of (Z)-3-(3-acetylanilino)-1-(3,4-dichlorophenyl)prop-2-en-1-one (CID 5350578) is (Z)-3-(3-acetylanilino)-1-(3,4-dichlorophenyl)prop-2-en-1-one.
What is the SMILES notation for (Z)-3-(3-acetylanilino)-1-(3,4-dichlorophenyl)prop-2-en-1-one?
The canonical SMILES for (Z)-3-(3-acetylanilino)-1-(3,4-dichlorophenyl)prop-2-en-1-one is CC(=O)c1cccc(N/C=C\C(=O)c2ccc(Cl)c(Cl)c2)c1.
What is the InChIKey of (Z)-3-(3-acetylanilino)-1-(3,4-dichlorophenyl)prop-2-en-1-one?
The InChIKey is ILLCTVTVFREUDI-FPLPWBNLSA-N. The full InChI is InChI=1S/C17H13Cl2NO2/c1-11(21)12-3-2-4-14(9-12)20-8-7-17(22)13-5-6-15(18)16(19)10-13/h2-10,20H,1H3/b8-7-.
What are the key properties of (Z)-3-(3-acetylanilino)-1-(3,4-dichlorophenyl)prop-2-en-1-one?
(Z)-3-(3-acetylanilino)-1-(3,4-dichlorophenyl)prop-2-en-1-one has a molecular weight of 334.20 g/mol, XLogP of 5.00, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-(3-acetylanilino)-1-(3,4-dichlorophenyl)prop-2-en-1-one is sourced from PubChem (CID 5350578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).