2-(octacosylcarbamoyl)benzoic acid

C36H63NO3 — CID 175036056

IUPAC2-(octacosylcarbamoyl)benzoic acid
SMILESCCCCCCCCCCCCCCCCCCCCCCCCCCCCNC(=O)c1ccccc1C(=O)O
InChIInChI=1S/C36H63NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-29-32-37-35(38)33-30-27-28-31-34(33)36(39)40/h27-28,30-31H,2-26,29,32H2,1H3,(H,37,38)(H,39,40)
InChIKeyWSUTVKMRJZTCSH-UHFFFAOYSA-N
MW557.90 g/mol
LogP11.28
Rot. Bonds29

About 2-(octacosylcarbamoyl)benzoic acid

2-(octacosylcarbamoyl)benzoic acid (PubChem CID 175036056) has the molecular formula C36H63NO3 and a molecular weight of 557.90 g/mol. Its IUPAC name is 2-(octacosylcarbamoyl)benzoic acid.

Molecular Properties

Compound Name2-(octacosylcarbamoyl)benzoic acid
PubChem CID175036056
Molecular FormulaC36H63NO3
Molecular Weight557.90 g/mol
Exact Mass557.48
IUPAC Name2-(octacosylcarbamoyl)benzoic acid
SMILESCCCCCCCCCCCCCCCCCCCCCCCCCCCCNC(=O)c1ccccc1C(=O)O
InChIInChI=1S/C36H63NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-29-32-37-35(38)33-30-27-28-31-34(33)36(39)40/h27-28,30-31H,2-26,29,32H2,1H3,(H,37,38)(H,39,40)
InChIKeyWSUTVKMRJZTCSH-UHFFFAOYSA-N
XLogP11.28
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds29
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.90
LogP ≤ 511.28
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-(nonylcarbamoyl)benzoic acid
CID 177437719
2-[6-[(2-carboxybenzoyl)amino]hexylcarbamoyl]benzoic acid
CID 3829688
4,6-bis(hexylcarbamoyl)benzene-1,3-dicarboxylic acid
CID 156689040
2-N-benzyl-1-N-pentylbenzene-1,2-dicarboxamide
CID 164886020
decane;phthalic acid
CID 158763790
2-(pentylcarbamoyl)benzoate
CID 7429981
N-hexyl-2-methylbenzamide
CID 3017102
4,8-bis(dodecylcarbamoyl)naphthalene-1,5-dicarboxylic acid
CID 58489306
2-chloro-N-undecylbenzamide
CID 3373978
5,8-bis(hexylcarbamoyl)naphthalene-1,4-dicarboxylic acid
CID 69296098
2-[2-(octylamino)-2-oxoethyl]benzoic acid
CID 104601721
2-amino-N-dodecylbenzamide
CID 54099396

Frequently Asked Questions

What is the IUPAC name of 2-(octacosylcarbamoyl)benzoic acid?
The IUPAC name of 2-(octacosylcarbamoyl)benzoic acid (CID 175036056) is 2-(octacosylcarbamoyl)benzoic acid.
What is the SMILES notation for 2-(octacosylcarbamoyl)benzoic acid?
The canonical SMILES for 2-(octacosylcarbamoyl)benzoic acid is CCCCCCCCCCCCCCCCCCCCCCCCCCCCNC(=O)c1ccccc1C(=O)O.
What is the InChIKey of 2-(octacosylcarbamoyl)benzoic acid?
The InChIKey is WSUTVKMRJZTCSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H63NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-29-32-37-35(38)33-30-27-28-31-34(33)36(39)40/h27-28,30-31H,2-26,29,32H2,1H3,(H,37,38)(H,39,40).
What are the key properties of 2-(octacosylcarbamoyl)benzoic acid?
2-(octacosylcarbamoyl)benzoic acid has a molecular weight of 557.90 g/mol, XLogP of 11.28, 29 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(octacosylcarbamoyl)benzoic acid is sourced from PubChem (CID 175036056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).