N-(2-chloro-4-methylphenyl)-4-hydroxy-2-oxo-4-phenylbut-3-enamide

C17H14ClNO3 — CID 3437809

IUPACN-(2-chloro-4-methylphenyl)-4-hydroxy-2-oxo-4-phenylbut-3-enamide
SMILESCc1ccc(NC(=O)C(=O)C=C(O)c2ccccc2)c(Cl)c1
InChIInChI=1S/C17H14ClNO3/c1-11-7-8-14(13(18)9-11)19-17(22)16(21)10-15(20)12-5-3-2-4-6-12/h2-10,20H,1H3,(H,19,22)
InChIKeyIEPVFHPZFSDFKQ-UHFFFAOYSA-N
MW315.76 g/mol
LogP3.76
Rot. Bonds4

About N-(2-chloro-4-methylphenyl)-4-hydroxy-2-oxo-4-phenylbut-3-enamide

N-(2-chloro-4-methylphenyl)-4-hydroxy-2-oxo-4-phenylbut-3-enamide (PubChem CID 3437809) has the molecular formula C17H14ClNO3 and a molecular weight of 315.76 g/mol. Its IUPAC name is N-(2-chloro-4-methylphenyl)-4-hydroxy-2-oxo-4-phenylbut-3-enamide.

Molecular Properties

Compound NameN-(2-chloro-4-methylphenyl)-4-hydroxy-2-oxo-4-phenylbut-3-enamide
PubChem CID3437809
Molecular FormulaC17H14ClNO3
Molecular Weight315.76 g/mol
Exact Mass315.07
IUPAC NameN-(2-chloro-4-methylphenyl)-4-hydroxy-2-oxo-4-phenylbut-3-enamide
SMILESCc1ccc(NC(=O)C(=O)C=C(O)c2ccccc2)c(Cl)c1
InChIInChI=1S/C17H14ClNO3/c1-11-7-8-14(13(18)9-11)19-17(22)16(21)10-15(20)12-5-3-2-4-6-12/h2-10,20H,1H3,(H,19,22)
InChIKeyIEPVFHPZFSDFKQ-UHFFFAOYSA-N
XLogP3.76
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.76
LogP ≤ 53.76
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'}

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Related Compounds

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N-(2-chloro-4-methylphenyl)-2-[[(S)-(4-methylphenyl)-phenylmethyl]amino]acetamide
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N-(2-chloro-4-methylphenyl)-2-iodobenzamide
CID 8886012
2-amino-N-(2-chloro-4-methylphenyl)-2-phenylpropanamide
CID 62488219
3-(2-chlorophenyl)-N-(2,5-dimethylphenyl)-2-phenylprop-2-enamide
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[(E)-3-phenylprop-2-enyl] N-(2-chloro-4-methylphenyl)carbamate
CID 6115688
1-(2-chloro-4-methylphenyl)-3-(4-methylphenyl)urea
CID 46860275
2-bromo-N-(2-chloro-4-methylphenyl)acetamide
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(2S)-2-chloro-N-(2-chloro-4-methylphenyl)propanamide
CID 28881797

Frequently Asked Questions

What is the IUPAC name of N-(2-chloro-4-methylphenyl)-4-hydroxy-2-oxo-4-phenylbut-3-enamide?
The IUPAC name of N-(2-chloro-4-methylphenyl)-4-hydroxy-2-oxo-4-phenylbut-3-enamide (CID 3437809) is N-(2-chloro-4-methylphenyl)-4-hydroxy-2-oxo-4-phenylbut-3-enamide.
What is the SMILES notation for N-(2-chloro-4-methylphenyl)-4-hydroxy-2-oxo-4-phenylbut-3-enamide?
The canonical SMILES for N-(2-chloro-4-methylphenyl)-4-hydroxy-2-oxo-4-phenylbut-3-enamide is Cc1ccc(NC(=O)C(=O)C=C(O)c2ccccc2)c(Cl)c1.
What is the InChIKey of N-(2-chloro-4-methylphenyl)-4-hydroxy-2-oxo-4-phenylbut-3-enamide?
The InChIKey is IEPVFHPZFSDFKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14ClNO3/c1-11-7-8-14(13(18)9-11)19-17(22)16(21)10-15(20)12-5-3-2-4-6-12/h2-10,20H,1H3,(H,19,22).
What are the key properties of N-(2-chloro-4-methylphenyl)-4-hydroxy-2-oxo-4-phenylbut-3-enamide?
N-(2-chloro-4-methylphenyl)-4-hydroxy-2-oxo-4-phenylbut-3-enamide has a molecular weight of 315.76 g/mol, XLogP of 3.76, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chloro-4-methylphenyl)-4-hydroxy-2-oxo-4-phenylbut-3-enamide is sourced from PubChem (CID 3437809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).