N-[3-chloro-4-(3-oxobutanoylamino)phenyl]-3-oxobutanamide

C14H15ClN2O4 — CID 793871

IUPACN-[3-chloro-4-(3-oxobutanoylamino)phenyl]-3-oxobutanamide
SMILESCC(=O)CC(=O)Nc1ccc(NC(=O)CC(C)=O)c(Cl)c1
InChIInChI=1S/C14H15ClN2O4/c1-8(18)5-13(20)16-10-3-4-12(11(15)7-10)17-14(21)6-9(2)19/h3-4,7H,5-6H2,1-2H3,(H,16,20)(H,17,21)
InChIKeyRDHJAUVESAEJQX-UHFFFAOYSA-N
MW310.74 g/mol
LogP2.18
Rot. Bonds6

About N-[3-chloro-4-(3-oxobutanoylamino)phenyl]-3-oxobutanamide

N-[3-chloro-4-(3-oxobutanoylamino)phenyl]-3-oxobutanamide (PubChem CID 793871) has the molecular formula C14H15ClN2O4 and a molecular weight of 310.74 g/mol. Its IUPAC name is N-[3-chloro-4-(3-oxobutanoylamino)phenyl]-3-oxobutanamide.

Molecular Properties

Compound NameN-[3-chloro-4-(3-oxobutanoylamino)phenyl]-3-oxobutanamide
PubChem CID793871
Molecular FormulaC14H15ClN2O4
Molecular Weight310.74 g/mol
Exact Mass310.07
IUPAC NameN-[3-chloro-4-(3-oxobutanoylamino)phenyl]-3-oxobutanamide
SMILESCC(=O)CC(=O)Nc1ccc(NC(=O)CC(C)=O)c(Cl)c1
InChIInChI=1S/C14H15ClN2O4/c1-8(18)5-13(20)16-10-3-4-12(11(15)7-10)17-14(21)6-9(2)19/h3-4,7H,5-6H2,1-2H3,(H,16,20)(H,17,21)
InChIKeyRDHJAUVESAEJQX-UHFFFAOYSA-N
XLogP2.18
TPSA92.34 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.74
LogP ≤ 52.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(3-Chlorophenyl)acetamide
CID 11493
p-Chloroacetoacetanilide
CID 7587
2-Chloroacetoacetanilide
CID 160212
Acetoacetyl-2-chloroanilide
CID 7156
Acetamide, N-(2,5-dichlorophenyl)-
CID 17494
o-Chloroacetanilide
CID 10777
Butanamide, N,N'-1,4-phenylenebis(3-oxo-
CID 90595
Butanamide, N-(2,5-dichlorophenyl)-3-oxo-
CID 74890
N-(3-chlorophenyl)pivalamide
CID 532035
N-(3-Chlorophenyl)-3-oxobutanamide
CID 75487
N-(3-chloro-4-pyrrolidin-1-ylphenyl)-2-methylpropanamide
CID 772860
N~1~,N~3~-Bis(2,5-dichlorophenyl)propanediamide
CID 2388897

Frequently Asked Questions

What is the IUPAC name of N-[3-chloro-4-(3-oxobutanoylamino)phenyl]-3-oxobutanamide?
The IUPAC name of N-[3-chloro-4-(3-oxobutanoylamino)phenyl]-3-oxobutanamide (CID 793871) is N-[3-chloro-4-(3-oxobutanoylamino)phenyl]-3-oxobutanamide.
What is the SMILES notation for N-[3-chloro-4-(3-oxobutanoylamino)phenyl]-3-oxobutanamide?
The canonical SMILES for N-[3-chloro-4-(3-oxobutanoylamino)phenyl]-3-oxobutanamide is CC(=O)CC(=O)Nc1ccc(NC(=O)CC(C)=O)c(Cl)c1.
What is the InChIKey of N-[3-chloro-4-(3-oxobutanoylamino)phenyl]-3-oxobutanamide?
The InChIKey is RDHJAUVESAEJQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15ClN2O4/c1-8(18)5-13(20)16-10-3-4-12(11(15)7-10)17-14(21)6-9(2)19/h3-4,7H,5-6H2,1-2H3,(H,16,20)(H,17,21).
What are the key properties of N-[3-chloro-4-(3-oxobutanoylamino)phenyl]-3-oxobutanamide?
N-[3-chloro-4-(3-oxobutanoylamino)phenyl]-3-oxobutanamide has a molecular weight of 310.74 g/mol, XLogP of 2.18, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-chloro-4-(3-oxobutanoylamino)phenyl]-3-oxobutanamide is sourced from PubChem (CID 793871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).