N-(5-benzoyl-2-chlorophenyl)-3-oxobutanamide

C17H14ClNO3 — CID 154130409

IUPACN-(5-benzoyl-2-chlorophenyl)-3-oxobutanamide
SMILESCC(=O)CC(=O)Nc1cc(C(=O)c2ccccc2)ccc1Cl
InChIInChI=1S/C17H14ClNO3/c1-11(20)9-16(21)19-15-10-13(7-8-14(15)18)17(22)12-5-3-2-4-6-12/h2-8,10H,9H2,1H3,(H,19,21)
InChIKeyMBKVOPYOVLMNRK-UHFFFAOYSA-N
MW315.76 g/mol
LogP3.49
Rot. Bonds5

About N-(5-benzoyl-2-chlorophenyl)-3-oxobutanamide

N-(5-benzoyl-2-chlorophenyl)-3-oxobutanamide (PubChem CID 154130409) has the molecular formula C17H14ClNO3 and a molecular weight of 315.76 g/mol. Its IUPAC name is N-(5-benzoyl-2-chlorophenyl)-3-oxobutanamide.

Molecular Properties

Compound NameN-(5-benzoyl-2-chlorophenyl)-3-oxobutanamide
PubChem CID154130409
Molecular FormulaC17H14ClNO3
Molecular Weight315.76 g/mol
Exact Mass315.07
IUPAC NameN-(5-benzoyl-2-chlorophenyl)-3-oxobutanamide
SMILESCC(=O)CC(=O)Nc1cc(C(=O)c2ccccc2)ccc1Cl
InChIInChI=1S/C17H14ClNO3/c1-11(20)9-16(21)19-15-10-13(7-8-14(15)18)17(22)12-5-3-2-4-6-12/h2-8,10H,9H2,1H3,(H,19,21)
InChIKeyMBKVOPYOVLMNRK-UHFFFAOYSA-N
XLogP3.49
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.76
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

N-(5-acetyl-2-chlorophenyl)-5-oxo-5-phenylpentanamide
CID 108807598
methyl 4-chloro-3-[(5-oxo-5-phenylpentanoyl)amino]benzoate
CID 110356123
3-methylbutyl 4-chloro-3-[(3-oxo-3-phenylpropanoyl)amino]benzoate
CID 5258804
methyl 4-chloro-3-[(2-phenylacetyl)amino]benzoate
CID 956278
methyl 3-[(2-benzamidoacetyl)amino]-4-chlorobenzoate
CID 110666935
4-chloro-N-(2-methylphenyl)-3-[(2-phenylacetyl)amino]benzamide
CID 7312019
N-[2-chloro-5-(dimethylsulfamoyl)phenyl]-3-oxo-3-phenylpropanamide
CID 21339599
(3-benzoyl-4-chlorophenyl)-(4-chlorophenyl)methanone
CID 18951954
[3-chloro-4-(2-chloroanilino)phenyl]-phenylmethanone
CID 14243390
3-oxo-N-(7-oxocyclohepta-1,3,5-trien-1-yl)butanamide
CID 121217123
N-(5-benzoyl-2-chlorophenyl)-3-bromo-5-chloro-2-hydroxybenzamide
CID 71343570
methyl 3-[(2-anilinoacetyl)amino]-4-chlorobenzoate
CID 109007110

Frequently Asked Questions

What is the IUPAC name of N-(5-benzoyl-2-chlorophenyl)-3-oxobutanamide?
The IUPAC name of N-(5-benzoyl-2-chlorophenyl)-3-oxobutanamide (CID 154130409) is N-(5-benzoyl-2-chlorophenyl)-3-oxobutanamide.
What is the SMILES notation for N-(5-benzoyl-2-chlorophenyl)-3-oxobutanamide?
The canonical SMILES for N-(5-benzoyl-2-chlorophenyl)-3-oxobutanamide is CC(=O)CC(=O)Nc1cc(C(=O)c2ccccc2)ccc1Cl.
What is the InChIKey of N-(5-benzoyl-2-chlorophenyl)-3-oxobutanamide?
The InChIKey is MBKVOPYOVLMNRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14ClNO3/c1-11(20)9-16(21)19-15-10-13(7-8-14(15)18)17(22)12-5-3-2-4-6-12/h2-8,10H,9H2,1H3,(H,19,21).
What are the key properties of N-(5-benzoyl-2-chlorophenyl)-3-oxobutanamide?
N-(5-benzoyl-2-chlorophenyl)-3-oxobutanamide has a molecular weight of 315.76 g/mol, XLogP of 3.49, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-benzoyl-2-chlorophenyl)-3-oxobutanamide is sourced from PubChem (CID 154130409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).