(Z)-N-(3-chloro-2-methylphenyl)-4-(4-fluorophenyl)-4-hydroxy-2-oxobut-3-enamide

C17H13ClFNO3 — CID 46248667

IUPAC(Z)-N-(3-chloro-2-methylphenyl)-4-(4-fluorophenyl)-4-hydroxy-2-oxobut-3-enamide
SMILESCc1c(Cl)cccc1NC(=O)C(=O)/C=C(\O)c1ccc(F)cc1
InChIInChI=1S/C17H13ClFNO3/c1-10-13(18)3-2-4-14(10)20-17(23)16(22)9-15(21)11-5-7-12(19)8-6-11/h2-9,21H,1H3,(H,20,23)/b15-9-
InChIKeyOAQLHVDKLOLIAP-DHDCSXOGSA-N
MW333.75 g/mol
LogP3.89
Rot. Bonds4

About (Z)-N-(3-chloro-2-methylphenyl)-4-(4-fluorophenyl)-4-hydroxy-2-oxobut-3-enamide

(Z)-N-(3-chloro-2-methylphenyl)-4-(4-fluorophenyl)-4-hydroxy-2-oxobut-3-enamide (PubChem CID 46248667) has the molecular formula C17H13ClFNO3 and a molecular weight of 333.75 g/mol. Its IUPAC name is (Z)-N-(3-chloro-2-methylphenyl)-4-(4-fluorophenyl)-4-hydroxy-2-oxobut-3-enamide.

Molecular Properties

Compound Name(Z)-N-(3-chloro-2-methylphenyl)-4-(4-fluorophenyl)-4-hydroxy-2-oxobut-3-enamide
PubChem CID46248667
Molecular FormulaC17H13ClFNO3
Molecular Weight333.75 g/mol
Exact Mass333.06
IUPAC Name(Z)-N-(3-chloro-2-methylphenyl)-4-(4-fluorophenyl)-4-hydroxy-2-oxobut-3-enamide
SMILESCc1c(Cl)cccc1NC(=O)C(=O)/C=C(\O)c1ccc(F)cc1
InChIInChI=1S/C17H13ClFNO3/c1-10-13(18)3-2-4-14(10)20-17(23)16(22)9-15(21)11-5-7-12(19)8-6-11/h2-9,21H,1H3,(H,20,23)/b15-9-
InChIKeyOAQLHVDKLOLIAP-DHDCSXOGSA-N
XLogP3.89
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.75
LogP ≤ 53.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (Z)-N-(3-chloro-2-methylphenyl)-4-(4-fluorophenyl)-4-hydroxy-2-oxobut-3-enamide 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

N-(2-chloro-4-methylphenyl)-4-hydroxy-2-oxo-4-phenylbut-3-enamide
CID 3437809
[2-(3-chloro-2-methylanilino)-2-oxoethyl] 4-fluorobenzoate
CID 725032
1,3-bis(3-chloro-2-methylphenyl)urea
CID 588174
N-(3-chloro-2-methylphenyl)-2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoacetamide
CID 44902560
N'-(3-chloro-2-methylphenyl)-N-prop-2-enyloxamide
CID 4185911
2-bromo-N-(3-chloro-2-methylphenyl)-4-fluorobenzamide
CID 24699585
N-(3-chloro-2-methylphenyl)-N'-(2-methoxyphenyl)oxamide
CID 45000336
(E)-4-(3-chloro-2-methylanilino)-4-oxobut-2-enoic acid
CID 2143440
N-(3-chloro-2-methylphenyl)-4-methylsulfanylbenzamide
CID 8574861
(Z)-3-(4-acetylanilino)-N-(3-chloro-2-methylphenyl)-2-cyanoprop-2-enamide
CID 108823616
N-(3-chloro-2-methylphenyl)-N'-[1-[4-[(4-fluorophenyl)methoxy]phenyl]ethylideneamino]oxamide
CID 5105677
N,N'-bis(3-chloro-2-methylphenyl)hexanediamide
CID 4050802

Frequently Asked Questions

What is the IUPAC name of (Z)-N-(3-chloro-2-methylphenyl)-4-(4-fluorophenyl)-4-hydroxy-2-oxobut-3-enamide?
The IUPAC name of (Z)-N-(3-chloro-2-methylphenyl)-4-(4-fluorophenyl)-4-hydroxy-2-oxobut-3-enamide (CID 46248667) is (Z)-N-(3-chloro-2-methylphenyl)-4-(4-fluorophenyl)-4-hydroxy-2-oxobut-3-enamide.
What is the SMILES notation for (Z)-N-(3-chloro-2-methylphenyl)-4-(4-fluorophenyl)-4-hydroxy-2-oxobut-3-enamide?
The canonical SMILES for (Z)-N-(3-chloro-2-methylphenyl)-4-(4-fluorophenyl)-4-hydroxy-2-oxobut-3-enamide is Cc1c(Cl)cccc1NC(=O)C(=O)/C=C(\O)c1ccc(F)cc1.
What is the InChIKey of (Z)-N-(3-chloro-2-methylphenyl)-4-(4-fluorophenyl)-4-hydroxy-2-oxobut-3-enamide?
The InChIKey is OAQLHVDKLOLIAP-DHDCSXOGSA-N. The full InChI is InChI=1S/C17H13ClFNO3/c1-10-13(18)3-2-4-14(10)20-17(23)16(22)9-15(21)11-5-7-12(19)8-6-11/h2-9,21H,1H3,(H,20,23)/b15-9-.
What are the key properties of (Z)-N-(3-chloro-2-methylphenyl)-4-(4-fluorophenyl)-4-hydroxy-2-oxobut-3-enamide?
(Z)-N-(3-chloro-2-methylphenyl)-4-(4-fluorophenyl)-4-hydroxy-2-oxobut-3-enamide has a molecular weight of 333.75 g/mol, XLogP of 3.89, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-N-(3-chloro-2-methylphenyl)-4-(4-fluorophenyl)-4-hydroxy-2-oxobut-3-enamide is sourced from PubChem (CID 46248667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).