2-(hexacosanoylamino)benzoic acid

C33H57NO3 — CID 123304158

IUPAC2-(hexacosanoylamino)benzoic acid
SMILESCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)Nc1ccccc1C(=O)O
InChIInChI=1S/C33H57NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-29-32(35)34-31-28-26-25-27-30(31)33(36)37/h25-28H,2-24,29H2,1H3,(H,34,35)(H,36,37)
InChIKeyMCKLJXHYBOGJSU-UHFFFAOYSA-N
MW515.82 g/mol
LogP10.71
Rot. Bonds26

About 2-(hexacosanoylamino)benzoic acid

2-(hexacosanoylamino)benzoic acid (PubChem CID 123304158) has the molecular formula C33H57NO3 and a molecular weight of 515.82 g/mol. Its IUPAC name is 2-(hexacosanoylamino)benzoic acid.

Molecular Properties

Compound Name2-(hexacosanoylamino)benzoic acid
PubChem CID123304158
Molecular FormulaC33H57NO3
Molecular Weight515.82 g/mol
Exact Mass515.43
IUPAC Name2-(hexacosanoylamino)benzoic acid
SMILESCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)Nc1ccccc1C(=O)O
InChIInChI=1S/C33H57NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-29-32(35)34-31-28-26-25-27-30(31)33(36)37/h25-28H,2-24,29H2,1H3,(H,34,35)(H,36,37)
InChIKeyMCKLJXHYBOGJSU-UHFFFAOYSA-N
XLogP10.71
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds26
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.82
LogP ≤ 510.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-(octadec-9-enoylamino)benzoic acid
CID 54292093
2-[[3-(2-heptadecanoylhydrazinyl)-3-oxopropanoyl]amino]benzoic acid
CID 25113731
2,3-bis(tetradecanoylamino)benzoic acid
CID 154111832
2-hydroxy-3-(nonanoylamino)benzoic acid
CID 104832987
2-[[4-(hexanoylamino)benzoyl]amino]benzoic acid
CID 3756720
2-chloro-3-(hexanoylamino)benzoic acid
CID 58066004
4-[[2-(tetradecanoylamino)benzoyl]amino]benzoic acid
CID 155548580
2-(5-chloropentanoylamino)benzoic acid
CID 61251047
N-benzyl-2-(heptanoylamino)benzamide
CID 54789241
N-[2-(azepane-1-carbonyl)phenyl]octanamide
CID 4958626
N-(2-ethylphenyl)heptanamide
CID 4582103
N-(2-ethylphenyl)undecanamide
CID 5078439

Frequently Asked Questions

What is the IUPAC name of 2-(hexacosanoylamino)benzoic acid?
The IUPAC name of 2-(hexacosanoylamino)benzoic acid (CID 123304158) is 2-(hexacosanoylamino)benzoic acid.
What is the SMILES notation for 2-(hexacosanoylamino)benzoic acid?
The canonical SMILES for 2-(hexacosanoylamino)benzoic acid is CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)Nc1ccccc1C(=O)O.
What is the InChIKey of 2-(hexacosanoylamino)benzoic acid?
The InChIKey is MCKLJXHYBOGJSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H57NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-29-32(35)34-31-28-26-25-27-30(31)33(36)37/h25-28H,2-24,29H2,1H3,(H,34,35)(H,36,37).
What are the key properties of 2-(hexacosanoylamino)benzoic acid?
2-(hexacosanoylamino)benzoic acid has a molecular weight of 515.82 g/mol, XLogP of 10.71, 26 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(hexacosanoylamino)benzoic acid is sourced from PubChem (CID 123304158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).