(E)-4-(3-chloro-2-methylanilino)-3-phenylbut-3-en-2-one

C17H16ClNO — CID 1484483

IUPAC(E)-4-(3-chloro-2-methylanilino)-3-phenylbut-3-en-2-one
SMILESCC(=O)/C(=C/Nc1cccc(Cl)c1C)c1ccccc1
InChIInChI=1S/C17H16ClNO/c1-12-16(18)9-6-10-17(12)19-11-15(13(2)20)14-7-4-3-5-8-14/h3-11,19H,1-2H3/b15-11-
InChIKeyBJEUYZWVEAZVPT-PTNGSMBKSA-N
MW285.77 g/mol
LogP4.69
Rot. Bonds4

About (E)-4-(3-chloro-2-methylanilino)-3-phenylbut-3-en-2-one

(E)-4-(3-chloro-2-methylanilino)-3-phenylbut-3-en-2-one (PubChem CID 1484483) has the molecular formula C17H16ClNO and a molecular weight of 285.77 g/mol. Its IUPAC name is (E)-4-(3-chloro-2-methylanilino)-3-phenylbut-3-en-2-one.

Molecular Properties

Compound Name(E)-4-(3-chloro-2-methylanilino)-3-phenylbut-3-en-2-one
PubChem CID1484483
Molecular FormulaC17H16ClNO
Molecular Weight285.77 g/mol
Exact Mass285.09
IUPAC Name(E)-4-(3-chloro-2-methylanilino)-3-phenylbut-3-en-2-one
SMILESCC(=O)/C(=C/Nc1cccc(Cl)c1C)c1ccccc1
InChIInChI=1S/C17H16ClNO/c1-12-16(18)9-6-10-17(12)19-11-15(13(2)20)14-7-4-3-5-8-14/h3-11,19H,1-2H3/b15-11-
InChIKeyBJEUYZWVEAZVPT-PTNGSMBKSA-N
XLogP4.69
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 ≤ 54.69
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

3-[[(Z)-3-(3-chloro-2-methylanilino)-2-cyanoprop-2-enoyl]amino]propanoic acid
CID 108817561
(E)-N-(3-chloro-2-methylphenyl)-3-(4-methoxyphenyl)-2-phenylprop-2-enamide
CID 1321615
N-(3-chloro-2-methylphenyl)-3-phenoxybenzamide
CID 2092667
N-[2-(3-chloro-2-methylanilino)-1,1,1,3,3,3-hexafluoropropan-2-yl]benzamide
CID 3823783
1,3-bis(3-chloro-2-methylphenyl)urea
CID 588174
(E)-3-(2-chlorophenyl)-N-(2,3-dimethylphenyl)-2-phenylprop-2-enamide
CID 2175514
(Z)-N-tert-butyl-3-(3-chloro-2-methylanilino)-2-cyanoprop-2-enamide
CID 108837655
2,2,2-trichloro-N-[(Z)-3-oxo-2-phenylbut-1-enyl]acetamide
CID 11844676
2-(3-chloro-2-methylanilino)-N-[(E)-1-phenylethylideneamino]acetamide
CID 5427982
(E)-4-(3-chloro-2-methylanilino)-4-oxobut-2-enoic acid
CID 2143440
(Z)-3-(3-chloro-2-methylanilino)-2-cyano-N-(2-methoxyphenyl)prop-2-enamide
CID 108820917
1-(3-chloro-2-methylphenyl)-3-(2-methylphenyl)urea
CID 19165606

Frequently Asked Questions

What is the IUPAC name of (E)-4-(3-chloro-2-methylanilino)-3-phenylbut-3-en-2-one?
The IUPAC name of (E)-4-(3-chloro-2-methylanilino)-3-phenylbut-3-en-2-one (CID 1484483) is (E)-4-(3-chloro-2-methylanilino)-3-phenylbut-3-en-2-one.
What is the SMILES notation for (E)-4-(3-chloro-2-methylanilino)-3-phenylbut-3-en-2-one?
The canonical SMILES for (E)-4-(3-chloro-2-methylanilino)-3-phenylbut-3-en-2-one is CC(=O)/C(=C/Nc1cccc(Cl)c1C)c1ccccc1.
What is the InChIKey of (E)-4-(3-chloro-2-methylanilino)-3-phenylbut-3-en-2-one?
The InChIKey is BJEUYZWVEAZVPT-PTNGSMBKSA-N. The full InChI is InChI=1S/C17H16ClNO/c1-12-16(18)9-6-10-17(12)19-11-15(13(2)20)14-7-4-3-5-8-14/h3-11,19H,1-2H3/b15-11-.
What are the key properties of (E)-4-(3-chloro-2-methylanilino)-3-phenylbut-3-en-2-one?
(E)-4-(3-chloro-2-methylanilino)-3-phenylbut-3-en-2-one has a molecular weight of 285.77 g/mol, XLogP of 4.69, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-(3-chloro-2-methylanilino)-3-phenylbut-3-en-2-one is sourced from PubChem (CID 1484483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).