(Z)-4-(4-chlorophenyl)-2-(4-methylanilino)-4-oxobut-2-enoic acid

C17H14ClNO3 — CID 24835990

IUPAC(Z)-4-(4-chlorophenyl)-2-(4-methylanilino)-4-oxobut-2-enoic acid
SMILESCc1ccc(N/C(=C\C(=O)c2ccc(Cl)cc2)C(=O)O)cc1
InChIInChI=1S/C17H14ClNO3/c1-11-2-8-14(9-3-11)19-15(17(21)22)10-16(20)12-4-6-13(18)7-5-12/h2-10,19H,1H3,(H,21,22)/b15-10-
InChIKeyYTPBNFAJYJTXKG-GDNBJRDFSA-N
MW315.76 g/mol
LogP3.91
Rot. Bonds5

About (Z)-4-(4-chlorophenyl)-2-(4-methylanilino)-4-oxobut-2-enoic acid

(Z)-4-(4-chlorophenyl)-2-(4-methylanilino)-4-oxobut-2-enoic acid (PubChem CID 24835990) has the molecular formula C17H14ClNO3 and a molecular weight of 315.76 g/mol. Its IUPAC name is (Z)-4-(4-chlorophenyl)-2-(4-methylanilino)-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name(Z)-4-(4-chlorophenyl)-2-(4-methylanilino)-4-oxobut-2-enoic acid
PubChem CID24835990
Molecular FormulaC17H14ClNO3
Molecular Weight315.76 g/mol
Exact Mass315.07
IUPAC Name(Z)-4-(4-chlorophenyl)-2-(4-methylanilino)-4-oxobut-2-enoic acid
SMILESCc1ccc(N/C(=C\C(=O)c2ccc(Cl)cc2)C(=O)O)cc1
InChIInChI=1S/C17H14ClNO3/c1-11-2-8-14(9-3-11)19-15(17(21)22)10-16(20)12-4-6-13(18)7-5-12/h2-10,19H,1H3,(H,21,22)/b15-10-
InChIKeyYTPBNFAJYJTXKG-GDNBJRDFSA-N
XLogP3.91
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.76
LogP ≤ 53.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (Z)-4-(4-chlorophenyl)-2-(4-methylanilino)-4-oxobut-2-enoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(4-methylanilino)-4-(4-methylphenyl)-4-oxobut-2-enoic acid
CID 2933446
(Z)-4-(4-bromophenyl)-2-(4-methylanilino)-4-oxobut-2-enoic acid
CID 7256449
(Z)-1,4-bis(4-bromophenyl)-2-(4-methylanilino)but-2-ene-1,4-dione
CID 11237338
(Z)-2-(4-chloroanilino)-4-(4-methoxyphenyl)-4-oxobut-2-enoate
CID 2178998
(Z)-3-(4-chloroanilino)-1-phenylbut-2-en-1-one
CID 5408006
2-(4-methoxyanilino)-1,4-bis(4-methylphenyl)but-2-ene-1,4-dione
CID 3726588
(E)-1-(4-chlorophenyl)-3-(4-methylanilino)prop-2-en-1-one
CID 2290968
(Z)-3-anilino-1-(4-chlorophenyl)-3-methylsulfanylprop-2-en-1-one
CID 12884917
(E)-3-anilino-1-(4-methylphenyl)-3-phenylprop-2-en-1-one
CID 22305442
1-(4-chlorophenyl)-3-(4-methoxyanilino)but-2-en-1-one
CID 799452
3-(4-chloroanilino)-1-(4-methoxyphenyl)but-2-en-1-one
CID 799198
N-[3-(4-chloroanilino)-3-oxo-1-phenylprop-1-en-2-yl]-4-methylbenzamide
CID 4553025

Frequently Asked Questions

What is the IUPAC name of (Z)-4-(4-chlorophenyl)-2-(4-methylanilino)-4-oxobut-2-enoic acid?
The IUPAC name of (Z)-4-(4-chlorophenyl)-2-(4-methylanilino)-4-oxobut-2-enoic acid (CID 24835990) is (Z)-4-(4-chlorophenyl)-2-(4-methylanilino)-4-oxobut-2-enoic acid.
What is the SMILES notation for (Z)-4-(4-chlorophenyl)-2-(4-methylanilino)-4-oxobut-2-enoic acid?
The canonical SMILES for (Z)-4-(4-chlorophenyl)-2-(4-methylanilino)-4-oxobut-2-enoic acid is Cc1ccc(N/C(=C\C(=O)c2ccc(Cl)cc2)C(=O)O)cc1.
What is the InChIKey of (Z)-4-(4-chlorophenyl)-2-(4-methylanilino)-4-oxobut-2-enoic acid?
The InChIKey is YTPBNFAJYJTXKG-GDNBJRDFSA-N. The full InChI is InChI=1S/C17H14ClNO3/c1-11-2-8-14(9-3-11)19-15(17(21)22)10-16(20)12-4-6-13(18)7-5-12/h2-10,19H,1H3,(H,21,22)/b15-10-.
What are the key properties of (Z)-4-(4-chlorophenyl)-2-(4-methylanilino)-4-oxobut-2-enoic acid?
(Z)-4-(4-chlorophenyl)-2-(4-methylanilino)-4-oxobut-2-enoic acid has a molecular weight of 315.76 g/mol, XLogP of 3.91, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-4-(4-chlorophenyl)-2-(4-methylanilino)-4-oxobut-2-enoic acid is sourced from PubChem (CID 24835990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).