(E)-N-benzyl-4-(4-chlorophenyl)-4-hydroxy-2-oxobut-3-enamide

C17H14ClNO3 — CID 6995762

IUPAC(E)-N-benzyl-4-(4-chlorophenyl)-4-hydroxy-2-oxobut-3-enamide
SMILESO=C(/C=C(/O)c1ccc(Cl)cc1)C(=O)NCc1ccccc1
InChIInChI=1S/C17H14ClNO3/c18-14-8-6-13(7-9-14)15(20)10-16(21)17(22)19-11-12-4-2-1-3-5-12/h1-10,20H,11H2,(H,19,22)/b15-10+
InChIKeyLPMALURGKRATDC-XNTDXEJSSA-N
MW315.76 g/mol
LogP3.12
Rot. Bonds5

About (E)-N-benzyl-4-(4-chlorophenyl)-4-hydroxy-2-oxobut-3-enamide

(E)-N-benzyl-4-(4-chlorophenyl)-4-hydroxy-2-oxobut-3-enamide (PubChem CID 6995762) has the molecular formula C17H14ClNO3 and a molecular weight of 315.76 g/mol. Its IUPAC name is (E)-N-benzyl-4-(4-chlorophenyl)-4-hydroxy-2-oxobut-3-enamide.

Molecular Properties

Compound Name(E)-N-benzyl-4-(4-chlorophenyl)-4-hydroxy-2-oxobut-3-enamide
PubChem CID6995762
Molecular FormulaC17H14ClNO3
Molecular Weight315.76 g/mol
Exact Mass315.07
IUPAC Name(E)-N-benzyl-4-(4-chlorophenyl)-4-hydroxy-2-oxobut-3-enamide
SMILESO=C(/C=C(/O)c1ccc(Cl)cc1)C(=O)NCc1ccccc1
InChIInChI=1S/C17H14ClNO3/c18-14-8-6-13(7-9-14)15(20)10-16(21)17(22)19-11-12-4-2-1-3-5-12/h1-10,20H,11H2,(H,19,22)/b15-10+
InChIKeyLPMALURGKRATDC-XNTDXEJSSA-N
XLogP3.12
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 ≤ 53.12
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

(E)-N-[(4-chlorophenyl)methyl]-2,3-diphenylprop-2-enamide
CID 6523064
N-[(Z)-3-(benzylamino)-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]-4-chlorobenzamide
CID 35794715
N-[3-(benzylamino)-1-(4-chlorophenyl)-3-oxoprop-1-en-2-yl]-4-bromobenzamide
CID 2910041
N-benzyl-3-(4-chlorophenyl)prop-2-enamide
CID 682148
N-[(4-chlorophenyl)methyl]-N'-(1-phenylethyl)oxamide
CID 2844386
N-benzyl-2,2-bis(4-chlorophenyl)acetamide
CID 1144143
(E)-3-(benzylamino)-N-(4-chlorophenyl)but-2-enamide
CID 6346285
N'-(benzylideneamino)-N-[(4-chlorophenyl)methyl]oxamide
CID 2244358
[4-[(E)-[[2-(benzylamino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 4-chlorobenzoate
CID 19659564
N'-benzyloxamide
CID 561416
N-benzyl-3-[(4-chlorophenyl)methylamino]propanamide
CID 109018753
N-benzyl-N'-[1-(4-chlorophenyl)ethylideneamino]butanediamide
CID 3144325

Frequently Asked Questions

What is the IUPAC name of (E)-N-benzyl-4-(4-chlorophenyl)-4-hydroxy-2-oxobut-3-enamide?
The IUPAC name of (E)-N-benzyl-4-(4-chlorophenyl)-4-hydroxy-2-oxobut-3-enamide (CID 6995762) is (E)-N-benzyl-4-(4-chlorophenyl)-4-hydroxy-2-oxobut-3-enamide.
What is the SMILES notation for (E)-N-benzyl-4-(4-chlorophenyl)-4-hydroxy-2-oxobut-3-enamide?
The canonical SMILES for (E)-N-benzyl-4-(4-chlorophenyl)-4-hydroxy-2-oxobut-3-enamide is O=C(/C=C(/O)c1ccc(Cl)cc1)C(=O)NCc1ccccc1.
What is the InChIKey of (E)-N-benzyl-4-(4-chlorophenyl)-4-hydroxy-2-oxobut-3-enamide?
The InChIKey is LPMALURGKRATDC-XNTDXEJSSA-N. The full InChI is InChI=1S/C17H14ClNO3/c18-14-8-6-13(7-9-14)15(20)10-16(21)17(22)19-11-12-4-2-1-3-5-12/h1-10,20H,11H2,(H,19,22)/b15-10+.
What are the key properties of (E)-N-benzyl-4-(4-chlorophenyl)-4-hydroxy-2-oxobut-3-enamide?
(E)-N-benzyl-4-(4-chlorophenyl)-4-hydroxy-2-oxobut-3-enamide has a molecular weight of 315.76 g/mol, XLogP of 3.12, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-benzyl-4-(4-chlorophenyl)-4-hydroxy-2-oxobut-3-enamide is sourced from PubChem (CID 6995762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).