5-[[4-[2-(4-butylphenyl)ethynyl]-2-fluorophenyl]methyl-(3-cyclopentylpropanoyl)amino]-2-hydroxybenzoic acid

C34H36FNO4 — CID 11285601

IUPAC5-[[4-[2-(4-butylphenyl)ethynyl]-2-fluorophenyl]methyl-(3-cyclopentylpropanoyl)amino]-2-hydroxybenzoic acid
SMILESCCCCc1ccc(C#Cc2ccc(CN(C(=O)CCC3CCCC3)c3ccc(O)c(C(=O)O)c3)c(F)c2)cc1
InChIInChI=1S/C34H36FNO4/c1-2-3-6-25-9-11-26(12-10-25)13-14-27-15-17-28(31(35)21-27)23-36(33(38)20-16-24-7-4-5-8-24)29-18-19-32(37)30(22-29)34(39)40/h9-12,15,17-19,21-22,24,37H,2-8,16,20,23H2,1H3,(H,39,40)
InChIKeyWSOUCYOOTOZHAF-UHFFFAOYSA-N
MW541.66 g/mol
LogP7.48
Rot. Bonds10

About 5-[[4-[2-(4-butylphenyl)ethynyl]-2-fluorophenyl]methyl-(3-cyclopentylpropanoyl)amino]-2-hydroxybenzoic acid

5-[[4-[2-(4-butylphenyl)ethynyl]-2-fluorophenyl]methyl-(3-cyclopentylpropanoyl)amino]-2-hydroxybenzoic acid (PubChem CID 11285601) has the molecular formula C34H36FNO4 and a molecular weight of 541.66 g/mol. Its IUPAC name is 5-[[4-[2-(4-butylphenyl)ethynyl]-2-fluorophenyl]methyl-(3-cyclopentylpropanoyl)amino]-2-hydroxybenzoic acid.

Molecular Properties

Compound Name5-[[4-[2-(4-butylphenyl)ethynyl]-2-fluorophenyl]methyl-(3-cyclopentylpropanoyl)amino]-2-hydroxybenzoic acid
PubChem CID11285601
Molecular FormulaC34H36FNO4
Molecular Weight541.66 g/mol
Exact Mass541.26
IUPAC Name5-[[4-[2-(4-butylphenyl)ethynyl]-2-fluorophenyl]methyl-(3-cyclopentylpropanoyl)amino]-2-hydroxybenzoic acid
SMILESCCCCc1ccc(C#Cc2ccc(CN(C(=O)CCC3CCCC3)c3ccc(O)c(C(=O)O)c3)c(F)c2)cc1
InChIInChI=1S/C34H36FNO4/c1-2-3-6-25-9-11-26(12-10-25)13-14-27-15-17-28(31(35)21-27)23-36(33(38)20-16-24-7-4-5-8-24)29-18-19-32(37)30(22-29)34(39)40/h9-12,15,17-19,21-22,24,37H,2-8,16,20,23H2,1H3,(H,39,40)
InChIKeyWSOUCYOOTOZHAF-UHFFFAOYSA-N
XLogP7.48
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.66
LogP ≤ 57.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[[4-[2-(4-butylphenyl)ethynyl]-2-fluorophenyl]methyl-(3-cyclopentylpropanoyl)amino]-2-hydroxybenzoic acid?
The IUPAC name of 5-[[4-[2-(4-butylphenyl)ethynyl]-2-fluorophenyl]methyl-(3-cyclopentylpropanoyl)amino]-2-hydroxybenzoic acid (CID 11285601) is 5-[[4-[2-(4-butylphenyl)ethynyl]-2-fluorophenyl]methyl-(3-cyclopentylpropanoyl)amino]-2-hydroxybenzoic acid.
What is the SMILES notation for 5-[[4-[2-(4-butylphenyl)ethynyl]-2-fluorophenyl]methyl-(3-cyclopentylpropanoyl)amino]-2-hydroxybenzoic acid?
The canonical SMILES for 5-[[4-[2-(4-butylphenyl)ethynyl]-2-fluorophenyl]methyl-(3-cyclopentylpropanoyl)amino]-2-hydroxybenzoic acid is CCCCc1ccc(C#Cc2ccc(CN(C(=O)CCC3CCCC3)c3ccc(O)c(C(=O)O)c3)c(F)c2)cc1.
What is the InChIKey of 5-[[4-[2-(4-butylphenyl)ethynyl]-2-fluorophenyl]methyl-(3-cyclopentylpropanoyl)amino]-2-hydroxybenzoic acid?
The InChIKey is WSOUCYOOTOZHAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H36FNO4/c1-2-3-6-25-9-11-26(12-10-25)13-14-27-15-17-28(31(35)21-27)23-36(33(38)20-16-24-7-4-5-8-24)29-18-19-32(37)30(22-29)34(39)40/h9-12,15,17-19,21-22,24,37H,2-8,16,20,23H2,1H3,(H,39,40).
What are the key properties of 5-[[4-[2-(4-butylphenyl)ethynyl]-2-fluorophenyl]methyl-(3-cyclopentylpropanoyl)amino]-2-hydroxybenzoic acid?
5-[[4-[2-(4-butylphenyl)ethynyl]-2-fluorophenyl]methyl-(3-cyclopentylpropanoyl)amino]-2-hydroxybenzoic acid has a molecular weight of 541.66 g/mol, XLogP of 7.48, 10 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]-2-fluorophenyl]methyl-(3-cyclopentylpropanoyl)amino]-2-hydroxybenzoic acid is sourced from PubChem (CID 11285601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).