(E)-3-(4-acetylanilino)-1-(4-chlorophenyl)prop-2-en-1-one

C17H14ClNO2 — CID 5409095

IUPAC(E)-3-(4-acetylanilino)-1-(4-chlorophenyl)prop-2-en-1-one
SMILESCC(=O)c1ccc(N/C=C/C(=O)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C17H14ClNO2/c1-12(20)13-4-8-16(9-5-13)19-11-10-17(21)14-2-6-15(18)7-3-14/h2-11,19H,1H3/b11-10+
InChIKeyADNXMNFPJFRXQQ-ZHACJKMWSA-N
MW299.76 g/mol
LogP4.35
Rot. Bonds5

About (E)-3-(4-acetylanilino)-1-(4-chlorophenyl)prop-2-en-1-one

(E)-3-(4-acetylanilino)-1-(4-chlorophenyl)prop-2-en-1-one (PubChem CID 5409095) has the molecular formula C17H14ClNO2 and a molecular weight of 299.76 g/mol. Its IUPAC name is (E)-3-(4-acetylanilino)-1-(4-chlorophenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(4-acetylanilino)-1-(4-chlorophenyl)prop-2-en-1-one
PubChem CID5409095
Molecular FormulaC17H14ClNO2
Molecular Weight299.76 g/mol
Exact Mass299.07
IUPAC Name(E)-3-(4-acetylanilino)-1-(4-chlorophenyl)prop-2-en-1-one
SMILESCC(=O)c1ccc(N/C=C/C(=O)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C17H14ClNO2/c1-12(20)13-4-8-16(9-5-13)19-11-10-17(21)14-2-6-15(18)7-3-14/h2-11,19H,1H3/b11-10+
InChIKeyADNXMNFPJFRXQQ-ZHACJKMWSA-N
XLogP4.35
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.76
LogP ≤ 54.35
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

(E)-1-(4-chlorophenyl)-3-(4-methylanilino)prop-2-en-1-one
CID 2290968
methyl 4-[[3-(4-chlorophenyl)-3-oxoprop-1-enyl]amino]benzoate
CID 3713067
ethyl 4-[[3-(4-chlorophenyl)-3-oxoprop-1-enyl]amino]benzoate
CID 781815
(E)-1-(4-chlorophenyl)-3-(4-phenoxyanilino)prop-2-en-1-one
CID 39346442
(E)-3-(4-methylanilino)-1-(4-methylphenyl)prop-2-en-1-one
CID 2267437
(Z)-3-(4-acetylanilino)-1-naphthalen-2-ylprop-2-en-1-one
CID 5345610
(E)-1-(4-chlorophenyl)-3-[4-(3-methoxyphenoxy)anilino]prop-2-en-1-one
CID 6306090
(E)-3-(1,3-benzodioxol-5-ylamino)-1-(4-chlorophenyl)prop-2-en-1-one
CID 126068137
N-[4-[[(E)-3-(4-fluorophenyl)-3-oxoprop-1-enyl]amino]phenyl]acetamide
CID 19580690
N-(4-acetylphenyl)-N'-(4-chlorophenyl)oxamide
CID 108514724
(E)-3-(3-chloro-4-fluoroanilino)-1-(4-propan-2-ylphenyl)prop-2-en-1-one
CID 46858517
(E)-3-(tert-butylamino)-1-(4-chlorophenyl)prop-2-en-1-one
CID 171978697

Frequently Asked Questions

What is the IUPAC name of (E)-3-(4-acetylanilino)-1-(4-chlorophenyl)prop-2-en-1-one?
The IUPAC name of (E)-3-(4-acetylanilino)-1-(4-chlorophenyl)prop-2-en-1-one (CID 5409095) is (E)-3-(4-acetylanilino)-1-(4-chlorophenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-3-(4-acetylanilino)-1-(4-chlorophenyl)prop-2-en-1-one?
The canonical SMILES for (E)-3-(4-acetylanilino)-1-(4-chlorophenyl)prop-2-en-1-one is CC(=O)c1ccc(N/C=C/C(=O)c2ccc(Cl)cc2)cc1.
What is the InChIKey of (E)-3-(4-acetylanilino)-1-(4-chlorophenyl)prop-2-en-1-one?
The InChIKey is ADNXMNFPJFRXQQ-ZHACJKMWSA-N. The full InChI is InChI=1S/C17H14ClNO2/c1-12(20)13-4-8-16(9-5-13)19-11-10-17(21)14-2-6-15(18)7-3-14/h2-11,19H,1H3/b11-10+.
What are the key properties of (E)-3-(4-acetylanilino)-1-(4-chlorophenyl)prop-2-en-1-one?
(E)-3-(4-acetylanilino)-1-(4-chlorophenyl)prop-2-en-1-one has a molecular weight of 299.76 g/mol, XLogP of 4.35, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(4-acetylanilino)-1-(4-chlorophenyl)prop-2-en-1-one is sourced from PubChem (CID 5409095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).