(E)-3-(4-chloroanilino)-1-(2,5-dimethylphenyl)prop-2-en-1-one

C17H16ClNO — CID 51045999

IUPAC(E)-3-(4-chloroanilino)-1-(2,5-dimethylphenyl)prop-2-en-1-one
SMILESCc1ccc(C)c(C(=O)/C=C/Nc2ccc(Cl)cc2)c1
InChIInChI=1S/C17H16ClNO/c1-12-3-4-13(2)16(11-12)17(20)9-10-19-15-7-5-14(18)6-8-15/h3-11,19H,1-2H3/b10-9+
InChIKeyYZKOUPAESAHMAK-MDZDMXLPSA-N
MW285.77 g/mol
LogP4.77
Rot. Bonds4

About (E)-3-(4-chloroanilino)-1-(2,5-dimethylphenyl)prop-2-en-1-one

(E)-3-(4-chloroanilino)-1-(2,5-dimethylphenyl)prop-2-en-1-one (PubChem CID 51045999) has the molecular formula C17H16ClNO and a molecular weight of 285.77 g/mol. Its IUPAC name is (E)-3-(4-chloroanilino)-1-(2,5-dimethylphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(4-chloroanilino)-1-(2,5-dimethylphenyl)prop-2-en-1-one
PubChem CID51045999
Molecular FormulaC17H16ClNO
Molecular Weight285.77 g/mol
Exact Mass285.09
IUPAC Name(E)-3-(4-chloroanilino)-1-(2,5-dimethylphenyl)prop-2-en-1-one
SMILESCc1ccc(C)c(C(=O)/C=C/Nc2ccc(Cl)cc2)c1
InChIInChI=1S/C17H16ClNO/c1-12-3-4-13(2)16(11-12)17(20)9-10-19-15-7-5-14(18)6-8-15/h3-11,19H,1-2H3/b10-9+
InChIKeyYZKOUPAESAHMAK-MDZDMXLPSA-N
XLogP4.77
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.77
LogP ≤ 54.77
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-chlorophenyl)-3-(4-methylanilino)prop-2-en-1-one
CID 2290968
dimethyl 5-[[(E)-3-(2,5-dimethylphenyl)-3-oxoprop-1-enyl]amino]benzene-1,3-dicarboxylate
CID 51045992
(E)-3-(4-acetylanilino)-1-(4-chlorophenyl)prop-2-en-1-one
CID 5409095
(E)-3-(4-methylanilino)-1-(4-methylphenyl)prop-2-en-1-one
CID 2267437
(E)-1-(2,5-dimethylphenyl)-3-[3-(pyrrolidin-1-ylmethyl)anilino]prop-2-en-1-one
CID 51045978
methyl (E)-4-(2,5-dimethylphenyl)-4-oxobut-2-enoate
CID 82550916
(E)-1-(2,4-dichlorophenyl)-3-(4-fluoroanilino)prop-2-en-1-one
CID 6035639
3-(dimethylamino)-1-(2,5-dimethylphenyl)prop-2-en-1-one
CID 57362091
methyl 4-[[3-(4-chlorophenyl)-3-oxoprop-1-enyl]amino]benzoate
CID 3713067
1-(2,4-dichlorophenyl)-3-(2-hydroxy-5-methylanilino)prop-2-en-1-one
CID 889011
3-(3,4-difluoroanilino)-1-(4-methylphenyl)prop-2-en-1-one
CID 171146601
ethyl 4-[[3-(4-chlorophenyl)-3-oxoprop-1-enyl]amino]benzoate
CID 781815

Frequently Asked Questions

What is the IUPAC name of (E)-3-(4-chloroanilino)-1-(2,5-dimethylphenyl)prop-2-en-1-one?
The IUPAC name of (E)-3-(4-chloroanilino)-1-(2,5-dimethylphenyl)prop-2-en-1-one (CID 51045999) is (E)-3-(4-chloroanilino)-1-(2,5-dimethylphenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-3-(4-chloroanilino)-1-(2,5-dimethylphenyl)prop-2-en-1-one?
The canonical SMILES for (E)-3-(4-chloroanilino)-1-(2,5-dimethylphenyl)prop-2-en-1-one is Cc1ccc(C)c(C(=O)/C=C/Nc2ccc(Cl)cc2)c1.
What is the InChIKey of (E)-3-(4-chloroanilino)-1-(2,5-dimethylphenyl)prop-2-en-1-one?
The InChIKey is YZKOUPAESAHMAK-MDZDMXLPSA-N. The full InChI is InChI=1S/C17H16ClNO/c1-12-3-4-13(2)16(11-12)17(20)9-10-19-15-7-5-14(18)6-8-15/h3-11,19H,1-2H3/b10-9+.
What are the key properties of (E)-3-(4-chloroanilino)-1-(2,5-dimethylphenyl)prop-2-en-1-one?
(E)-3-(4-chloroanilino)-1-(2,5-dimethylphenyl)prop-2-en-1-one has a molecular weight of 285.77 g/mol, XLogP of 4.77, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(4-chloroanilino)-1-(2,5-dimethylphenyl)prop-2-en-1-one is sourced from PubChem (CID 51045999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).