(Z)-3-(4-chloroanilino)-1-phenylbut-2-en-1-one

C16H14ClNO — CID 5408006

IUPAC(Z)-3-(4-chloroanilino)-1-phenylbut-2-en-1-one
SMILESC/C(=C/C(=O)c1ccccc1)Nc1ccc(Cl)cc1
InChIInChI=1S/C16H14ClNO/c1-12(18-15-9-7-14(17)8-10-15)11-16(19)13-5-3-2-4-6-13/h2-11,18H,1H3/b12-11-
InChIKeyRIGYGWYSSSQKKL-QXMHVHEDSA-N
MW271.75 g/mol
LogP4.54
Rot. Bonds4

About (Z)-3-(4-chloroanilino)-1-phenylbut-2-en-1-one

(Z)-3-(4-chloroanilino)-1-phenylbut-2-en-1-one (PubChem CID 5408006) has the molecular formula C16H14ClNO and a molecular weight of 271.75 g/mol. Its IUPAC name is (Z)-3-(4-chloroanilino)-1-phenylbut-2-en-1-one.

Molecular Properties

Compound Name(Z)-3-(4-chloroanilino)-1-phenylbut-2-en-1-one
PubChem CID5408006
Molecular FormulaC16H14ClNO
Molecular Weight271.75 g/mol
Exact Mass271.08
IUPAC Name(Z)-3-(4-chloroanilino)-1-phenylbut-2-en-1-one
SMILESC/C(=C/C(=O)c1ccccc1)Nc1ccc(Cl)cc1
InChIInChI=1S/C16H14ClNO/c1-12(18-15-9-7-14(17)8-10-15)11-16(19)13-5-3-2-4-6-13/h2-11,18H,1H3/b12-11-
InChIKeyRIGYGWYSSSQKKL-QXMHVHEDSA-N
XLogP4.54
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.75
LogP ≤ 54.54
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-(3,4-dichloroanilino)-1-phenylbut-2-en-1-one
CID 867749
(E)-1-phenyl-3-(4-phenyldiazenylanilino)but-2-en-1-one
CID 39428563
3-(4-chloroanilino)-1-(4-methoxyphenyl)but-2-en-1-one
CID 799198
1-(4-chlorophenyl)-3-(4-methoxyanilino)but-2-en-1-one
CID 799452
(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
1-(4-chlorophenyl)-3-(4-ethoxyanilino)but-2-en-1-one
CID 799424
(Z)-3-anilino-1-(4-chlorophenyl)-3-methylsulfanylprop-2-en-1-one
CID 12884917
1-(4-chlorophenyl)-3-(4-morpholin-4-ylanilino)but-2-en-1-one
CID 2953290
4-[[4-(4-bromophenyl)-4-oxobut-2-en-2-yl]amino]benzoic acid
CID 1276376
(E)-1-(4-chlorophenyl)-3-(1-phenylethylamino)but-2-en-1-one
CID 6240831
N-[2-[[3-(4-chlorophenyl)-3-oxo-1-phenylprop-1-enyl]amino]phenyl]acetamide
CID 175155233

Frequently Asked Questions

What is the IUPAC name of (Z)-3-(4-chloroanilino)-1-phenylbut-2-en-1-one?
The IUPAC name of (Z)-3-(4-chloroanilino)-1-phenylbut-2-en-1-one (CID 5408006) is (Z)-3-(4-chloroanilino)-1-phenylbut-2-en-1-one.
What is the SMILES notation for (Z)-3-(4-chloroanilino)-1-phenylbut-2-en-1-one?
The canonical SMILES for (Z)-3-(4-chloroanilino)-1-phenylbut-2-en-1-one is C/C(=C/C(=O)c1ccccc1)Nc1ccc(Cl)cc1.
What is the InChIKey of (Z)-3-(4-chloroanilino)-1-phenylbut-2-en-1-one?
The InChIKey is RIGYGWYSSSQKKL-QXMHVHEDSA-N. The full InChI is InChI=1S/C16H14ClNO/c1-12(18-15-9-7-14(17)8-10-15)11-16(19)13-5-3-2-4-6-13/h2-11,18H,1H3/b12-11-.
What are the key properties of (Z)-3-(4-chloroanilino)-1-phenylbut-2-en-1-one?
(Z)-3-(4-chloroanilino)-1-phenylbut-2-en-1-one has a molecular weight of 271.75 g/mol, XLogP of 4.54, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-(4-chloroanilino)-1-phenylbut-2-en-1-one is sourced from PubChem (CID 5408006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).