4-[butyl(heptoxycarbonyl)amino]-2-hydroxybenzoic acid

C19H29NO5 — CID 19000887

IUPAC4-[butyl(heptoxycarbonyl)amino]-2-hydroxybenzoic acid
SMILESCCCCCCCOC(=O)N(CCCC)c1ccc(C(=O)O)c(O)c1
InChIInChI=1S/C19H29NO5/c1-3-5-7-8-9-13-25-19(24)20(12-6-4-2)15-10-11-16(18(22)23)17(21)14-15/h10-11,14,21H,3-9,12-13H2,1-2H3,(H,22,23)
InChIKeyGTICYUICEWAIOS-UHFFFAOYSA-N
MW351.44 g/mol
LogP4.80
Rot. Bonds11

About 4-[butyl(heptoxycarbonyl)amino]-2-hydroxybenzoic acid

4-[butyl(heptoxycarbonyl)amino]-2-hydroxybenzoic acid (PubChem CID 19000887) has the molecular formula C19H29NO5 and a molecular weight of 351.44 g/mol. Its IUPAC name is 4-[butyl(heptoxycarbonyl)amino]-2-hydroxybenzoic acid.

Molecular Properties

Compound Name4-[butyl(heptoxycarbonyl)amino]-2-hydroxybenzoic acid
PubChem CID19000887
Molecular FormulaC19H29NO5
Molecular Weight351.44 g/mol
Exact Mass351.20
IUPAC Name4-[butyl(heptoxycarbonyl)amino]-2-hydroxybenzoic acid
SMILESCCCCCCCOC(=O)N(CCCC)c1ccc(C(=O)O)c(O)c1
InChIInChI=1S/C19H29NO5/c1-3-5-7-8-9-13-25-19(24)20(12-6-4-2)15-10-11-16(18(22)23)17(21)14-15/h10-11,14,21H,3-9,12-13H2,1-2H3,(H,22,23)
InChIKeyGTICYUICEWAIOS-UHFFFAOYSA-N
XLogP4.80
TPSA87.07 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.44
LogP ≤ 54.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

hexyl N-[(N-hexoxycarbonylanilino)methyl]-N-phenylcarbamate
CID 91468455
docosyl 2-hydroxybenzoate;2-hydroxybenzoic acid
CID 67727649
ethyl N-butyl-N-[3-[butyl(ethoxycarbonyl)amino]-4-methylphenyl]carbamate
CID 66871570
N-(3,4-dihydroxyphenyl)-N-octadecylpropanamide
CID 54000913
N-(3,4-dihydroxyphenyl)-N-hexylpropanamide
CID 54572400
4-decoxycarbonylphthalic acid
CID 22757980
10-tridecoxycarbonylperylene-3,4,9-tricarboxylic acid
CID 174876879
4-decoxycarbonylbenzene-1,3-dicarboxylic acid
CID 22598132
octyl N-amino-N-phenylcarbamate
CID 174873425
4-(dioctylamino)phthalic acid
CID 20818058
4-octadecoxycarbonylbenzene-1,2,3-tricarboxylic acid
CID 141143977
5-amino-2-octoxycarbonylbenzoic acid
CID 141472571

Frequently Asked Questions

What is the IUPAC name of 4-[butyl(heptoxycarbonyl)amino]-2-hydroxybenzoic acid?
The IUPAC name of 4-[butyl(heptoxycarbonyl)amino]-2-hydroxybenzoic acid (CID 19000887) is 4-[butyl(heptoxycarbonyl)amino]-2-hydroxybenzoic acid.
What is the SMILES notation for 4-[butyl(heptoxycarbonyl)amino]-2-hydroxybenzoic acid?
The canonical SMILES for 4-[butyl(heptoxycarbonyl)amino]-2-hydroxybenzoic acid is CCCCCCCOC(=O)N(CCCC)c1ccc(C(=O)O)c(O)c1.
What is the InChIKey of 4-[butyl(heptoxycarbonyl)amino]-2-hydroxybenzoic acid?
The InChIKey is GTICYUICEWAIOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29NO5/c1-3-5-7-8-9-13-25-19(24)20(12-6-4-2)15-10-11-16(18(22)23)17(21)14-15/h10-11,14,21H,3-9,12-13H2,1-2H3,(H,22,23).
What are the key properties of 4-[butyl(heptoxycarbonyl)amino]-2-hydroxybenzoic acid?
4-[butyl(heptoxycarbonyl)amino]-2-hydroxybenzoic acid has a molecular weight of 351.44 g/mol, XLogP of 4.80, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[butyl(heptoxycarbonyl)amino]-2-hydroxybenzoic acid is sourced from PubChem (CID 19000887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).