N-[4-(4-chlorobenzoyl)phenyl]-2-cyano-3-oxopentanamide

C19H15ClN2O3 — CID 54133519

IUPACN-[4-(4-chlorobenzoyl)phenyl]-2-cyano-3-oxopentanamide
SMILESCCC(=O)C(C#N)C(=O)Nc1ccc(C(=O)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C19H15ClN2O3/c1-2-17(23)16(11-21)19(25)22-15-9-5-13(6-10-15)18(24)12-3-7-14(20)8-4-12/h3-10,16H,2H2,1H3,(H,22,25)
InChIKeyNWAPFYZRACIVKJ-UHFFFAOYSA-N
MW354.79 g/mol
LogP3.63
Rot. Bonds6

About N-[4-(4-chlorobenzoyl)phenyl]-2-cyano-3-oxopentanamide

N-[4-(4-chlorobenzoyl)phenyl]-2-cyano-3-oxopentanamide (PubChem CID 54133519) has the molecular formula C19H15ClN2O3 and a molecular weight of 354.79 g/mol. Its IUPAC name is N-[4-(4-chlorobenzoyl)phenyl]-2-cyano-3-oxopentanamide.

Molecular Properties

Compound NameN-[4-(4-chlorobenzoyl)phenyl]-2-cyano-3-oxopentanamide
PubChem CID54133519
Molecular FormulaC19H15ClN2O3
Molecular Weight354.79 g/mol
Exact Mass354.08
IUPAC NameN-[4-(4-chlorobenzoyl)phenyl]-2-cyano-3-oxopentanamide
SMILESCCC(=O)C(C#N)C(=O)Nc1ccc(C(=O)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C19H15ClN2O3/c1-2-17(23)16(11-21)19(25)22-15-9-5-13(6-10-15)18(24)12-3-7-14(20)8-4-12/h3-10,16H,2H2,1H3,(H,22,25)
InChIKeyNWAPFYZRACIVKJ-UHFFFAOYSA-N
XLogP3.63
TPSA87.03 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.79
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[4-(4-chlorobenzoyl)phenyl]-2-cyano-3-cyclopropyl-3-oxopropanamide
CID 54399848
2-cyano-N-(4-fluorophenyl)-3-oxopentanamide
CID 54427068
3-(4-chlorophenyl)-2-cyano-N-(4-fluorophenyl)-3-oxopropanamide
CID 7100268
(2S)-N-(4-chlorophenyl)-2-cyano-4,4-dimethyl-3-oxopentanamide
CID 6929529
3-(4-bromophenyl)-N-(4-chlorophenyl)-2-cyano-3-oxopropanamide
CID 15181250
ethyl N-[4-(4-chlorobenzoyl)phenyl]carbamate
CID 13021625
(2S)-2-cyano-N-(4-ethylphenyl)-3-(4-fluorophenyl)-3-oxopropanamide
CID 98450272
3-(4-chlorophenyl)-2-cyano-N-(2-ethoxyphenyl)-3-oxopropanamide
CID 51086465
N-(4-tert-butylphenyl)-2-cyano-3-oxobutanamide
CID 54416588
2-cyano-3-cyclopropyl-N-(4-methylphenyl)-3-oxopropanamide
CID 47275544
2-cyano-5-hydroxy-3-oxo-N-phenylhexanamide
CID 54024914
2-cyano-5,5-dimethyl-3-oxo-N-phenylhexanamide
CID 47275627

Frequently Asked Questions

What is the IUPAC name of N-[4-(4-chlorobenzoyl)phenyl]-2-cyano-3-oxopentanamide?
The IUPAC name of N-[4-(4-chlorobenzoyl)phenyl]-2-cyano-3-oxopentanamide (CID 54133519) is N-[4-(4-chlorobenzoyl)phenyl]-2-cyano-3-oxopentanamide.
What is the SMILES notation for N-[4-(4-chlorobenzoyl)phenyl]-2-cyano-3-oxopentanamide?
The canonical SMILES for N-[4-(4-chlorobenzoyl)phenyl]-2-cyano-3-oxopentanamide is CCC(=O)C(C#N)C(=O)Nc1ccc(C(=O)c2ccc(Cl)cc2)cc1.
What is the InChIKey of N-[4-(4-chlorobenzoyl)phenyl]-2-cyano-3-oxopentanamide?
The InChIKey is NWAPFYZRACIVKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15ClN2O3/c1-2-17(23)16(11-21)19(25)22-15-9-5-13(6-10-15)18(24)12-3-7-14(20)8-4-12/h3-10,16H,2H2,1H3,(H,22,25).
What are the key properties of N-[4-(4-chlorobenzoyl)phenyl]-2-cyano-3-oxopentanamide?
N-[4-(4-chlorobenzoyl)phenyl]-2-cyano-3-oxopentanamide has a molecular weight of 354.79 g/mol, XLogP of 3.63, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(4-chlorobenzoyl)phenyl]-2-cyano-3-oxopentanamide is sourced from PubChem (CID 54133519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).