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

C20H15ClN2O3 — CID 54399848

IUPACN-[4-(4-chlorobenzoyl)phenyl]-2-cyano-3-cyclopropyl-3-oxopropanamide
SMILESN#CC(C(=O)Nc1ccc(C(=O)c2ccc(Cl)cc2)cc1)C(=O)C1CC1
InChIInChI=1S/C20H15ClN2O3/c21-15-7-3-12(4-8-15)18(24)13-5-9-16(10-6-13)23-20(26)17(11-22)19(25)14-1-2-14/h3-10,14,17H,1-2H2,(H,23,26)
InChIKeyVMPYCTXJHYSIRH-UHFFFAOYSA-N
MW366.80 g/mol
LogP3.63
Rot. Bonds6

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

N-[4-(4-chlorobenzoyl)phenyl]-2-cyano-3-cyclopropyl-3-oxopropanamide (PubChem CID 54399848) has the molecular formula C20H15ClN2O3 and a molecular weight of 366.80 g/mol. Its IUPAC name is N-[4-(4-chlorobenzoyl)phenyl]-2-cyano-3-cyclopropyl-3-oxopropanamide.

Molecular Properties

Compound NameN-[4-(4-chlorobenzoyl)phenyl]-2-cyano-3-cyclopropyl-3-oxopropanamide
PubChem CID54399848
Molecular FormulaC20H15ClN2O3
Molecular Weight366.80 g/mol
Exact Mass366.08
IUPAC NameN-[4-(4-chlorobenzoyl)phenyl]-2-cyano-3-cyclopropyl-3-oxopropanamide
SMILESN#CC(C(=O)Nc1ccc(C(=O)c2ccc(Cl)cc2)cc1)C(=O)C1CC1
InChIInChI=1S/C20H15ClN2O3/c21-15-7-3-12(4-8-15)18(24)13-5-9-16(10-6-13)23-20(26)17(11-22)19(25)14-1-2-14/h3-10,14,17H,1-2H2,(H,23,26)
InChIKeyVMPYCTXJHYSIRH-UHFFFAOYSA-N
XLogP3.63
TPSA87.03 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.80
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-oxopentanamide
CID 54133519
2-cyano-3-cyclopropyl-N-(4-methylphenyl)-3-oxopropanamide
CID 47275544
3-(4-chlorophenyl)-2-cyano-N-(4-fluorophenyl)-3-oxopropanamide
CID 7100268
3-(4-bromophenyl)-N-(4-chlorophenyl)-2-cyano-3-oxopropanamide
CID 15181250
(2S)-N-(4-chlorophenyl)-2-cyano-4,4-dimethyl-3-oxopentanamide
CID 6929529
(2S)-2-cyano-3-cyclopentyl-N-[4-(difluoromethylsulfanyl)phenyl]-3-oxopropanamide
CID 98431547
2-cyano-3-cyclopentyl-N-(3-methylphenyl)-3-oxopropanamide
CID 47275634
2-cyano-3-(2,2-dichlorocyclopropyl)-N-(4-methoxyphenyl)-3-oxopropanamide
CID 78895490
(2R)-N-[2-(4-chloroanilino)-2-oxoethyl]-2-cyano-3-cyclopropylpropanamide
CID 99783871
4-chloro-N-[1-[4-(cyclopropanecarbonylamino)anilino]-3-methyl-1-oxobutan-2-yl]benzamide
CID 24601515
(Z,2S)-5-(4-chlorophenyl)-2-cyano-3-oxo-N-phenylpent-4-enamide
CID 98548775
(2R)-2-cyano-3-(3,4-dichlorophenyl)-3-oxo-N-phenylpropanamide
CID 98450152

Frequently Asked Questions

What is the IUPAC name of N-[4-(4-chlorobenzoyl)phenyl]-2-cyano-3-cyclopropyl-3-oxopropanamide?
The IUPAC name of N-[4-(4-chlorobenzoyl)phenyl]-2-cyano-3-cyclopropyl-3-oxopropanamide (CID 54399848) is N-[4-(4-chlorobenzoyl)phenyl]-2-cyano-3-cyclopropyl-3-oxopropanamide.
What is the SMILES notation for N-[4-(4-chlorobenzoyl)phenyl]-2-cyano-3-cyclopropyl-3-oxopropanamide?
The canonical SMILES for N-[4-(4-chlorobenzoyl)phenyl]-2-cyano-3-cyclopropyl-3-oxopropanamide is N#CC(C(=O)Nc1ccc(C(=O)c2ccc(Cl)cc2)cc1)C(=O)C1CC1.
What is the InChIKey of N-[4-(4-chlorobenzoyl)phenyl]-2-cyano-3-cyclopropyl-3-oxopropanamide?
The InChIKey is VMPYCTXJHYSIRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15ClN2O3/c21-15-7-3-12(4-8-15)18(24)13-5-9-16(10-6-13)23-20(26)17(11-22)19(25)14-1-2-14/h3-10,14,17H,1-2H2,(H,23,26).
What are the key properties of N-[4-(4-chlorobenzoyl)phenyl]-2-cyano-3-cyclopropyl-3-oxopropanamide?
N-[4-(4-chlorobenzoyl)phenyl]-2-cyano-3-cyclopropyl-3-oxopropanamide has a molecular weight of 366.80 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-cyclopropyl-3-oxopropanamide is sourced from PubChem (CID 54399848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).