5-[[4-[2-(4-butylphenyl)ethynyl]phenyl]methyl-(7-carboxyheptanoyl)amino]-2-hydroxybenzoic acid

C34H37NO6 — CID 11341912

IUPAC5-[[4-[2-(4-butylphenyl)ethynyl]phenyl]methyl-(7-carboxyheptanoyl)amino]-2-hydroxybenzoic acid
SMILESCCCCc1ccc(C#Cc2ccc(CN(C(=O)CCCCCCC(=O)O)c3ccc(O)c(C(=O)O)c3)cc2)cc1
InChIInChI=1S/C34H37NO6/c1-2-3-8-25-11-13-26(14-12-25)15-16-27-17-19-28(20-18-27)24-35(29-21-22-31(36)30(23-29)34(40)41)32(37)9-6-4-5-7-10-33(38)39/h11-14,17-23,36H,2-10,24H2,1H3,(H,38,39)(H,40,41)
InChIKeyOYBQZVDZBOOJDU-UHFFFAOYSA-N
MW555.67 g/mol
LogP6.79
Rot. Bonds14

About 5-[[4-[2-(4-butylphenyl)ethynyl]phenyl]methyl-(7-carboxyheptanoyl)amino]-2-hydroxybenzoic acid

5-[[4-[2-(4-butylphenyl)ethynyl]phenyl]methyl-(7-carboxyheptanoyl)amino]-2-hydroxybenzoic acid (PubChem CID 11341912) has the molecular formula C34H37NO6 and a molecular weight of 555.67 g/mol. Its IUPAC name is 5-[[4-[2-(4-butylphenyl)ethynyl]phenyl]methyl-(7-carboxyheptanoyl)amino]-2-hydroxybenzoic acid.

Molecular Properties

Compound Name5-[[4-[2-(4-butylphenyl)ethynyl]phenyl]methyl-(7-carboxyheptanoyl)amino]-2-hydroxybenzoic acid
PubChem CID11341912
Molecular FormulaC34H37NO6
Molecular Weight555.67 g/mol
Exact Mass555.26
IUPAC Name5-[[4-[2-(4-butylphenyl)ethynyl]phenyl]methyl-(7-carboxyheptanoyl)amino]-2-hydroxybenzoic acid
SMILESCCCCc1ccc(C#Cc2ccc(CN(C(=O)CCCCCCC(=O)O)c3ccc(O)c(C(=O)O)c3)cc2)cc1
InChIInChI=1S/C34H37NO6/c1-2-3-8-25-11-13-26(14-12-25)15-16-27-17-19-28(20-18-27)24-35(29-21-22-31(36)30(23-29)34(40)41)32(37)9-6-4-5-7-10-33(38)39/h11-14,17-23,36H,2-10,24H2,1H3,(H,38,39)(H,40,41)
InChIKeyOYBQZVDZBOOJDU-UHFFFAOYSA-N
XLogP6.79
TPSA115.14 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.67
LogP ≤ 56.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-[[4-[2-(4-butylphenyl)ethynyl]phenyl]methyl-(4-hexylbenzoyl)amino]-2-hydroxybenzoic acid
CID 11180816
5-[benzoyl-[(4-heptylphenyl)methyl]amino]-2-hydroxybenzoic acid
CID 74221914
5-[(4-dec-1-ynylphenyl)methyl-(2-phenoxyacetyl)amino]-2-hydroxybenzoic acid
CID 11318246
[5-[[4-[2-(4-butylphenyl)ethynyl]phenyl]methyl-(3-cyclopentylpropanoyl)amino]-2-hydroxyphenyl]-hydroxymethanolate
CID 142994788
4-[[4-(4-butylphenyl)phenyl]methyl-(3,3-dimethylbutanoyl)amino]-2-hydroxybenzoic acid
CID 70973651
5-[(4-dec-1-ynylphenyl)methyl-(pyridine-3-carbonyl)amino]-2-hydroxybenzoic acid
CID 11477254
5-[hexyl-[[4-[2-(4-propylphenyl)ethynyl]phenyl]methyl]amino]-2-hydroxybenzoic acid;(2R,3R,4R,5S)-6-(methylamino)hexane-1,2,3,4,5-pentol
CID 11607133
5-[1-[4-[2-(4-butylphenyl)ethynyl]phenyl]pentoxy]-2-hydroxybenzoic acid
CID 67170884
5-[[4-[2-(4-butylphenyl)ethynyl]phenyl]methyl-(3,3-dimethylbut-1-enyl)amino]-2-fluorobenzoic acid
CID 141168377
4-[1-(3-carboxypropylsulfanyl)-3-(4-hexylphenyl)prop-2-ynyl]sulfanylbutanoic acid
CID 18954428
5-[benzyl(3-cyclopentylpropanoyl)amino]-2-hydroxybenzoic acid
CID 58693694
5-[1-[4-[2-(4-butylphenyl)ethynyl]phenyl]heptan-2-ylsulfamoyl]-2-hydroxybenzoic acid
CID 69463957

Frequently Asked Questions

What is the IUPAC name of 5-[[4-[2-(4-butylphenyl)ethynyl]phenyl]methyl-(7-carboxyheptanoyl)amino]-2-hydroxybenzoic acid?
The IUPAC name of 5-[[4-[2-(4-butylphenyl)ethynyl]phenyl]methyl-(7-carboxyheptanoyl)amino]-2-hydroxybenzoic acid (CID 11341912) is 5-[[4-[2-(4-butylphenyl)ethynyl]phenyl]methyl-(7-carboxyheptanoyl)amino]-2-hydroxybenzoic acid.
What is the SMILES notation for 5-[[4-[2-(4-butylphenyl)ethynyl]phenyl]methyl-(7-carboxyheptanoyl)amino]-2-hydroxybenzoic acid?
The canonical SMILES for 5-[[4-[2-(4-butylphenyl)ethynyl]phenyl]methyl-(7-carboxyheptanoyl)amino]-2-hydroxybenzoic acid is CCCCc1ccc(C#Cc2ccc(CN(C(=O)CCCCCCC(=O)O)c3ccc(O)c(C(=O)O)c3)cc2)cc1.
What is the InChIKey of 5-[[4-[2-(4-butylphenyl)ethynyl]phenyl]methyl-(7-carboxyheptanoyl)amino]-2-hydroxybenzoic acid?
The InChIKey is OYBQZVDZBOOJDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H37NO6/c1-2-3-8-25-11-13-26(14-12-25)15-16-27-17-19-28(20-18-27)24-35(29-21-22-31(36)30(23-29)34(40)41)32(37)9-6-4-5-7-10-33(38)39/h11-14,17-23,36H,2-10,24H2,1H3,(H,38,39)(H,40,41).
What are the key properties of 5-[[4-[2-(4-butylphenyl)ethynyl]phenyl]methyl-(7-carboxyheptanoyl)amino]-2-hydroxybenzoic acid?
5-[[4-[2-(4-butylphenyl)ethynyl]phenyl]methyl-(7-carboxyheptanoyl)amino]-2-hydroxybenzoic acid has a molecular weight of 555.67 g/mol, XLogP of 6.79, 14 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-[2-(4-butylphenyl)ethynyl]phenyl]methyl-(7-carboxyheptanoyl)amino]-2-hydroxybenzoic acid is sourced from PubChem (CID 11341912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).