5-[[4-[2-(4-butylphenyl)ethynyl]phenyl]methyl-hexylamino]-2-hydroxybenzoic acid

C32H37NO3 — CID 11497282

IUPAC5-[[4-[2-(4-butylphenyl)ethynyl]phenyl]methyl-hexylamino]-2-hydroxybenzoic acid
SMILESCCCCCCN(Cc1ccc(C#Cc2ccc(CCCC)cc2)cc1)c1ccc(O)c(C(=O)O)c1
InChIInChI=1S/C32H37NO3/c1-3-5-7-8-22-33(29-20-21-31(34)30(23-29)32(35)36)24-28-18-16-27(17-19-28)15-14-26-12-10-25(11-13-26)9-6-4-2/h10-13,16-21,23,34H,3-9,22,24H2,1-2H3,(H,35,36)
InChIKeyFQMKKDYJAKJVRO-UHFFFAOYSA-N
MW483.65 g/mol
LogP7.42
Rot. Bonds12

About 5-[[4-[2-(4-butylphenyl)ethynyl]phenyl]methyl-hexylamino]-2-hydroxybenzoic acid

5-[[4-[2-(4-butylphenyl)ethynyl]phenyl]methyl-hexylamino]-2-hydroxybenzoic acid (PubChem CID 11497282) has the molecular formula C32H37NO3 and a molecular weight of 483.65 g/mol. Its IUPAC name is 5-[[4-[2-(4-butylphenyl)ethynyl]phenyl]methyl-hexylamino]-2-hydroxybenzoic acid.

Molecular Properties

Compound Name5-[[4-[2-(4-butylphenyl)ethynyl]phenyl]methyl-hexylamino]-2-hydroxybenzoic acid
PubChem CID11497282
Molecular FormulaC32H37NO3
Molecular Weight483.65 g/mol
Exact Mass483.28
IUPAC Name5-[[4-[2-(4-butylphenyl)ethynyl]phenyl]methyl-hexylamino]-2-hydroxybenzoic acid
SMILESCCCCCCN(Cc1ccc(C#Cc2ccc(CCCC)cc2)cc1)c1ccc(O)c(C(=O)O)c1
InChIInChI=1S/C32H37NO3/c1-3-5-7-8-22-33(29-20-21-31(34)30(23-29)32(35)36)24-28-18-16-27(17-19-28)15-14-26-12-10-25(11-13-26)9-6-4-2/h10-13,16-21,23,34H,3-9,22,24H2,1-2H3,(H,35,36)
InChIKeyFQMKKDYJAKJVRO-UHFFFAOYSA-N
XLogP7.42
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.65
LogP ≤ 57.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 5-[[4-[2-(4-butylphenyl)ethynyl]phenyl]methyl-hexylamino]-2-hydroxybenzoic acid with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-[[4-[2-(4-butylphenyl)ethynyl]phenyl]methyl-hexylamino]-2-hydroxybenzoic acid?
The IUPAC name of 5-[[4-[2-(4-butylphenyl)ethynyl]phenyl]methyl-hexylamino]-2-hydroxybenzoic acid (CID 11497282) is 5-[[4-[2-(4-butylphenyl)ethynyl]phenyl]methyl-hexylamino]-2-hydroxybenzoic acid.
What is the SMILES notation for 5-[[4-[2-(4-butylphenyl)ethynyl]phenyl]methyl-hexylamino]-2-hydroxybenzoic acid?
The canonical SMILES for 5-[[4-[2-(4-butylphenyl)ethynyl]phenyl]methyl-hexylamino]-2-hydroxybenzoic acid is CCCCCCN(Cc1ccc(C#Cc2ccc(CCCC)cc2)cc1)c1ccc(O)c(C(=O)O)c1.
What is the InChIKey of 5-[[4-[2-(4-butylphenyl)ethynyl]phenyl]methyl-hexylamino]-2-hydroxybenzoic acid?
The InChIKey is FQMKKDYJAKJVRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H37NO3/c1-3-5-7-8-22-33(29-20-21-31(34)30(23-29)32(35)36)24-28-18-16-27(17-19-28)15-14-26-12-10-25(11-13-26)9-6-4-2/h10-13,16-21,23,34H,3-9,22,24H2,1-2H3,(H,35,36).
What are the key properties of 5-[[4-[2-(4-butylphenyl)ethynyl]phenyl]methyl-hexylamino]-2-hydroxybenzoic acid?
5-[[4-[2-(4-butylphenyl)ethynyl]phenyl]methyl-hexylamino]-2-hydroxybenzoic acid has a molecular weight of 483.65 g/mol, XLogP of 7.42, 12 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-[2-(4-butylphenyl)ethynyl]phenyl]methyl-hexylamino]-2-hydroxybenzoic acid is sourced from PubChem (CID 11497282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).