2-hydroxy-5-[(2-octylcyclopropanecarbonyl)amino]benzoic acid

C19H27NO4 — CID 46500949

IUPAC2-hydroxy-5-[(2-octylcyclopropanecarbonyl)amino]benzoic acid
SMILESCCCCCCCCC1CC1C(=O)Nc1ccc(O)c(C(=O)O)c1
InChIInChI=1S/C19H27NO4/c1-2-3-4-5-6-7-8-13-11-15(13)18(22)20-14-9-10-17(21)16(12-14)19(23)24/h9-10,12-13,15,21H,2-8,11H2,1H3,(H,20,22)(H,23,24)
InChIKeyKSDANBKPLBRJCD-UHFFFAOYSA-N
MW333.43 g/mol
LogP4.42
Rot. Bonds10

About 2-hydroxy-5-[(2-octylcyclopropanecarbonyl)amino]benzoic acid

2-hydroxy-5-[(2-octylcyclopropanecarbonyl)amino]benzoic acid (PubChem CID 46500949) has the molecular formula C19H27NO4 and a molecular weight of 333.43 g/mol. Its IUPAC name is 2-hydroxy-5-[(2-octylcyclopropanecarbonyl)amino]benzoic acid.

Molecular Properties

Compound Name2-hydroxy-5-[(2-octylcyclopropanecarbonyl)amino]benzoic acid
PubChem CID46500949
Molecular FormulaC19H27NO4
Molecular Weight333.43 g/mol
Exact Mass333.19
IUPAC Name2-hydroxy-5-[(2-octylcyclopropanecarbonyl)amino]benzoic acid
SMILESCCCCCCCCC1CC1C(=O)Nc1ccc(O)c(C(=O)O)c1
InChIInChI=1S/C19H27NO4/c1-2-3-4-5-6-7-8-13-11-15(13)18(22)20-14-9-10-17(21)16(12-14)19(23)24/h9-10,12-13,15,21H,2-8,11H2,1H3,(H,20,22)(H,23,24)
InChIKeyKSDANBKPLBRJCD-UHFFFAOYSA-N
XLogP4.42
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.43
LogP ≤ 54.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(4-bromophenyl)-2-octylcyclopropane-1-carboxamide
CID 171978642
trans-(1S,2R)-N-(3-ethylphenyl)-2-octylcyclopropane-1-carboxamide
CID 98156017
N-octyl-4-[[(1R,2R)-2-octylcyclopropanecarbonyl]amino]benzamide
CID 98044630
5-(dodecoxycarbonylamino)-2-hydroxybenzoic acid
CID 19000995
2-hydroxy-5-[(5-methyloxolane-3-carbonyl)amino]benzoic acid
CID 114824292
5-(bicyclo[2.2.1]hept-5-ene-2-carbonylamino)-2-hydroxybenzoic acid
CID 24704021
cis-(1R,2R)-N-benzyl-2-octylcyclopropane-1-carboxamide
CID 98220206
2-hydroxy-5-[(3-methylcyclobutyl)carbamoylamino]benzoic acid
CID 113467378
2-hydroxy-5-[[(2R)-oxolane-2-carbonyl]amino]benzoic acid
CID 7268809
5-[(1-acetylpiperidine-4-carbonyl)amino]-2-hydroxybenzoic acid
CID 108804438
2-hydroxy-5-(thiane-2-carbonylamino)benzoic acid
CID 80593678
cis-(1R,2R)-2-butyl-N-[5-[[(1R,2S)-2-butylcyclopropanecarbonyl]amino]naphthalen-1-yl]cyclopropane-1-carboxamide
CID 7430895

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-5-[(2-octylcyclopropanecarbonyl)amino]benzoic acid?
The IUPAC name of 2-hydroxy-5-[(2-octylcyclopropanecarbonyl)amino]benzoic acid (CID 46500949) is 2-hydroxy-5-[(2-octylcyclopropanecarbonyl)amino]benzoic acid.
What is the SMILES notation for 2-hydroxy-5-[(2-octylcyclopropanecarbonyl)amino]benzoic acid?
The canonical SMILES for 2-hydroxy-5-[(2-octylcyclopropanecarbonyl)amino]benzoic acid is CCCCCCCCC1CC1C(=O)Nc1ccc(O)c(C(=O)O)c1.
What is the InChIKey of 2-hydroxy-5-[(2-octylcyclopropanecarbonyl)amino]benzoic acid?
The InChIKey is KSDANBKPLBRJCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27NO4/c1-2-3-4-5-6-7-8-13-11-15(13)18(22)20-14-9-10-17(21)16(12-14)19(23)24/h9-10,12-13,15,21H,2-8,11H2,1H3,(H,20,22)(H,23,24).
What are the key properties of 2-hydroxy-5-[(2-octylcyclopropanecarbonyl)amino]benzoic acid?
2-hydroxy-5-[(2-octylcyclopropanecarbonyl)amino]benzoic acid has a molecular weight of 333.43 g/mol, XLogP of 4.42, 10 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-5-[(2-octylcyclopropanecarbonyl)amino]benzoic acid is sourced from PubChem (CID 46500949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).