N-(2,4-dioxocyclohexyl)-2-[4-(2-oxotridecyl)phenyl]acetamide

C27H39NO4 — CID 164975307

IUPACN-(2,4-dioxocyclohexyl)-2-[4-(2-oxotridecyl)phenyl]acetamide
SMILESCCCCCCCCCCCC(=O)Cc1ccc(CC(=O)NC2CCC(=O)CC2=O)cc1
InChIInChI=1S/C27H39NO4/c1-2-3-4-5-6-7-8-9-10-11-23(29)18-21-12-14-22(15-13-21)19-27(32)28-25-17-16-24(30)20-26(25)31/h12-15,25H,2-11,16-20H2,1H3,(H,28,32)
InChIKeyALUWOIJANRNFLX-UHFFFAOYSA-N
MW441.61 g/mol
LogP5.07
Rot. Bonds15

About N-(2,4-dioxocyclohexyl)-2-[4-(2-oxotridecyl)phenyl]acetamide

N-(2,4-dioxocyclohexyl)-2-[4-(2-oxotridecyl)phenyl]acetamide (PubChem CID 164975307) has the molecular formula C27H39NO4 and a molecular weight of 441.61 g/mol. Its IUPAC name is N-(2,4-dioxocyclohexyl)-2-[4-(2-oxotridecyl)phenyl]acetamide.

Molecular Properties

Compound NameN-(2,4-dioxocyclohexyl)-2-[4-(2-oxotridecyl)phenyl]acetamide
PubChem CID164975307
Molecular FormulaC27H39NO4
Molecular Weight441.61 g/mol
Exact Mass441.29
IUPAC NameN-(2,4-dioxocyclohexyl)-2-[4-(2-oxotridecyl)phenyl]acetamide
SMILESCCCCCCCCCCCC(=O)Cc1ccc(CC(=O)NC2CCC(=O)CC2=O)cc1
InChIInChI=1S/C27H39NO4/c1-2-3-4-5-6-7-8-9-10-11-23(29)18-21-12-14-22(15-13-21)19-27(32)28-25-17-16-24(30)20-26(25)31/h12-15,25H,2-11,16-20H2,1H3,(H,28,32)
InChIKeyALUWOIJANRNFLX-UHFFFAOYSA-N
XLogP5.07
TPSA80.31 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.61
LogP ≤ 55.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze N-(2,4-dioxocyclohexyl)-2-[4-(2-oxotridecyl)phenyl]acetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-oxo-N-(2-oxocyclopentyl)dodecanamide
CID 23396790
1-[4-(hydroxymethyl)phenyl]henicosan-2-one
CID 156644119
2-[4-(2-oxoundecyl)phenyl]acetic acid
CID 157258088
1-(4-methylphenyl)undecan-2-one
CID 63409898
1-phenylheptadecan-2-one
CID 12920609
N-(4-oxocyclohexyl)octanamide
CID 43652747
N-[(1S)-2,3-dihydro-1H-inden-1-yl]dodecanamide
CID 23624796
hydroxy-oxo-[2-[4-(2-oxopentadecyl)phenyl]ethyl]phosphanium
CID 157484241
2-(4-methylphenyl)-N-[(1R)-2-oxocyclopentyl]acetamide
CID 58413553
N-[(3S)-2,6-dioxooxan-3-yl]tetradecanamide
CID 87395765
octyl N-[(1S)-2-oxocyclobutyl]carbamate
CID 147728041
3-oxo-N-[(3S)-2-oxooxolan-3-yl]pentadecanamide
CID 87606219

Frequently Asked Questions

What is the IUPAC name of N-(2,4-dioxocyclohexyl)-2-[4-(2-oxotridecyl)phenyl]acetamide?
The IUPAC name of N-(2,4-dioxocyclohexyl)-2-[4-(2-oxotridecyl)phenyl]acetamide (CID 164975307) is N-(2,4-dioxocyclohexyl)-2-[4-(2-oxotridecyl)phenyl]acetamide.
What is the SMILES notation for N-(2,4-dioxocyclohexyl)-2-[4-(2-oxotridecyl)phenyl]acetamide?
The canonical SMILES for N-(2,4-dioxocyclohexyl)-2-[4-(2-oxotridecyl)phenyl]acetamide is CCCCCCCCCCCC(=O)Cc1ccc(CC(=O)NC2CCC(=O)CC2=O)cc1.
What is the InChIKey of N-(2,4-dioxocyclohexyl)-2-[4-(2-oxotridecyl)phenyl]acetamide?
The InChIKey is ALUWOIJANRNFLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H39NO4/c1-2-3-4-5-6-7-8-9-10-11-23(29)18-21-12-14-22(15-13-21)19-27(32)28-25-17-16-24(30)20-26(25)31/h12-15,25H,2-11,16-20H2,1H3,(H,28,32).
What are the key properties of N-(2,4-dioxocyclohexyl)-2-[4-(2-oxotridecyl)phenyl]acetamide?
N-(2,4-dioxocyclohexyl)-2-[4-(2-oxotridecyl)phenyl]acetamide has a molecular weight of 441.61 g/mol, XLogP of 5.07, 15 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,4-dioxocyclohexyl)-2-[4-(2-oxotridecyl)phenyl]acetamide is sourced from PubChem (CID 164975307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).