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

C39H41NO4 — CID 11180816

IUPAC5-[[4-[2-(4-butylphenyl)ethynyl]phenyl]methyl-(4-hexylbenzoyl)amino]-2-hydroxybenzoic acid
SMILESCCCCCCc1ccc(C(=O)N(Cc2ccc(C#Cc3ccc(CCCC)cc3)cc2)c2ccc(O)c(C(=O)O)c2)cc1
InChIInChI=1S/C39H41NO4/c1-3-5-7-8-10-30-21-23-34(24-22-30)38(42)40(35-25-26-37(41)36(27-35)39(43)44)28-33-19-17-32(18-20-33)16-15-31-13-11-29(12-14-31)9-6-4-2/h11-14,17-27,41H,3-10,28H2,1-2H3,(H,43,44)
InChIKeyNCTZDIJHLFIIDR-UHFFFAOYSA-N
MW587.76 g/mol
LogP8.80
Rot. Bonds13

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

5-[[4-[2-(4-butylphenyl)ethynyl]phenyl]methyl-(4-hexylbenzoyl)amino]-2-hydroxybenzoic acid (PubChem CID 11180816) has the molecular formula C39H41NO4 and a molecular weight of 587.76 g/mol. Its IUPAC name is 5-[[4-[2-(4-butylphenyl)ethynyl]phenyl]methyl-(4-hexylbenzoyl)amino]-2-hydroxybenzoic acid.

Molecular Properties

Compound Name5-[[4-[2-(4-butylphenyl)ethynyl]phenyl]methyl-(4-hexylbenzoyl)amino]-2-hydroxybenzoic acid
PubChem CID11180816
Molecular FormulaC39H41NO4
Molecular Weight587.76 g/mol
Exact Mass587.30
IUPAC Name5-[[4-[2-(4-butylphenyl)ethynyl]phenyl]methyl-(4-hexylbenzoyl)amino]-2-hydroxybenzoic acid
SMILESCCCCCCc1ccc(C(=O)N(Cc2ccc(C#Cc3ccc(CCCC)cc3)cc2)c2ccc(O)c(C(=O)O)c2)cc1
InChIInChI=1S/C39H41NO4/c1-3-5-7-8-10-30-21-23-34(24-22-30)38(42)40(35-25-26-37(41)36(27-35)39(43)44)28-33-19-17-32(18-20-33)16-15-31-13-11-29(12-14-31)9-6-4-2/h11-14,17-27,41H,3-10,28H2,1-2H3,(H,43,44)
InChIKeyNCTZDIJHLFIIDR-UHFFFAOYSA-N
XLogP8.80
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500587.76
LogP ≤ 58.80
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'}

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Related Compounds

5-[benzoyl-[(4-heptylphenyl)methyl]amino]-2-hydroxybenzoic acid
CID 74221914
5-[[4-[2-(4-butylphenyl)ethynyl]phenyl]methyl-(7-carboxyheptanoyl)amino]-2-hydroxybenzoic acid
CID 11341912
5-[(4-dec-1-ynylphenyl)methyl-(pyridine-3-carbonyl)amino]-2-hydroxybenzoic acid
CID 11477254
N-(3-formyl-4-hydroxyphenyl)-N-[(4-heptylphenyl)methyl]benzamide
CID 144619615
5-[(4-dec-1-ynylphenyl)methyl-(2-phenoxyacetyl)amino]-2-hydroxybenzoic acid
CID 11318246
N-(3-formyl-4-hydroxyphenyl)-N-[(4-heptylphenyl)methyl]-4-phenoxybenzamide
CID 144619655
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
1-[2-(4-decylphenyl)ethynyl]-4-[2-(4-hexylphenyl)ethynyl]benzene
CID 19790521
2-hydroxy-5-[(Z)-octadec-9-enyl]benzoic acid
CID 67602117
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-(4-hexylbenzoyl)amino]-2-hydroxybenzoic acid?
The IUPAC name of 5-[[4-[2-(4-butylphenyl)ethynyl]phenyl]methyl-(4-hexylbenzoyl)amino]-2-hydroxybenzoic acid (CID 11180816) is 5-[[4-[2-(4-butylphenyl)ethynyl]phenyl]methyl-(4-hexylbenzoyl)amino]-2-hydroxybenzoic acid.
What is the SMILES notation for 5-[[4-[2-(4-butylphenyl)ethynyl]phenyl]methyl-(4-hexylbenzoyl)amino]-2-hydroxybenzoic acid?
The canonical SMILES for 5-[[4-[2-(4-butylphenyl)ethynyl]phenyl]methyl-(4-hexylbenzoyl)amino]-2-hydroxybenzoic acid is CCCCCCc1ccc(C(=O)N(Cc2ccc(C#Cc3ccc(CCCC)cc3)cc2)c2ccc(O)c(C(=O)O)c2)cc1.
What is the InChIKey of 5-[[4-[2-(4-butylphenyl)ethynyl]phenyl]methyl-(4-hexylbenzoyl)amino]-2-hydroxybenzoic acid?
The InChIKey is NCTZDIJHLFIIDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H41NO4/c1-3-5-7-8-10-30-21-23-34(24-22-30)38(42)40(35-25-26-37(41)36(27-35)39(43)44)28-33-19-17-32(18-20-33)16-15-31-13-11-29(12-14-31)9-6-4-2/h11-14,17-27,41H,3-10,28H2,1-2H3,(H,43,44).
What are the key properties of 5-[[4-[2-(4-butylphenyl)ethynyl]phenyl]methyl-(4-hexylbenzoyl)amino]-2-hydroxybenzoic acid?
5-[[4-[2-(4-butylphenyl)ethynyl]phenyl]methyl-(4-hexylbenzoyl)amino]-2-hydroxybenzoic acid has a molecular weight of 587.76 g/mol, XLogP of 8.80, 13 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-(4-hexylbenzoyl)amino]-2-hydroxybenzoic acid is sourced from PubChem (CID 11180816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).