5-[1-[4-[2-(4-butylphenyl)ethynyl]phenyl]pentoxy]-2-hydroxybenzoic acid

C30H32O4 — CID 67170884

IUPAC5-[1-[4-[2-(4-butylphenyl)ethynyl]phenyl]pentoxy]-2-hydroxybenzoic acid
SMILESCCCCc1ccc(C#Cc2ccc(C(CCCC)Oc3ccc(O)c(C(=O)O)c3)cc2)cc1
InChIInChI=1S/C30H32O4/c1-3-5-7-22-9-11-23(12-10-22)13-14-24-15-17-25(18-16-24)29(8-6-4-2)34-26-19-20-28(31)27(21-26)30(32)33/h9-12,15-21,29,31H,3-8H2,1-2H3,(H,32,33)
InChIKeyXHAZXASTOHUVEX-UHFFFAOYSA-N
MW456.58 g/mol
LogP7.14
Rot. Bonds10

About 5-[1-[4-[2-(4-butylphenyl)ethynyl]phenyl]pentoxy]-2-hydroxybenzoic acid

5-[1-[4-[2-(4-butylphenyl)ethynyl]phenyl]pentoxy]-2-hydroxybenzoic acid (PubChem CID 67170884) has the molecular formula C30H32O4 and a molecular weight of 456.58 g/mol. Its IUPAC name is 5-[1-[4-[2-(4-butylphenyl)ethynyl]phenyl]pentoxy]-2-hydroxybenzoic acid.

Molecular Properties

Compound Name5-[1-[4-[2-(4-butylphenyl)ethynyl]phenyl]pentoxy]-2-hydroxybenzoic acid
PubChem CID67170884
Molecular FormulaC30H32O4
Molecular Weight456.58 g/mol
Exact Mass456.23
IUPAC Name5-[1-[4-[2-(4-butylphenyl)ethynyl]phenyl]pentoxy]-2-hydroxybenzoic acid
SMILESCCCCc1ccc(C#Cc2ccc(C(CCCC)Oc3ccc(O)c(C(=O)O)c3)cc2)cc1
InChIInChI=1S/C30H32O4/c1-3-5-7-22-9-11-23(12-10-22)13-14-24-15-17-25(18-16-24)29(8-6-4-2)34-26-19-20-28(31)27(21-26)30(32)33/h9-12,15-21,29,31H,3-8H2,1-2H3,(H,32,33)
InChIKeyXHAZXASTOHUVEX-UHFFFAOYSA-N
XLogP7.14
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.58
LogP ≤ 57.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 5-[1-[4-[2-(4-butylphenyl)ethynyl]phenyl]pentoxy]-2-hydroxybenzoic acid with MolForge

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Related Compounds

5-[1-[4-[2-(4-butylphenyl)ethynyl]phenyl]pentoxy]-2-carboxyphenolate;methyl-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]azanium
CID 160690259
5-[1-[4-[2-(4-butylphenyl)ethynyl]phenyl]heptan-2-ylsulfamoyl]-2-hydroxybenzoic acid
CID 69463957
5-[[4-[2-(4-butylphenyl)ethynyl]phenyl]methyl-(4-hexylbenzoyl)amino]-2-hydroxybenzoic acid
CID 11180816
5-[(1R)-1-aminopentyl]-2-hydroxybenzoic acid
CID 171211681
5-[[4-[2-(4-butylphenyl)ethynyl]phenyl]methyl-(7-carboxyheptanoyl)amino]-2-hydroxybenzoic acid
CID 11341912
2-hydroxy-5-[2-(6-pentoxynaphthalen-2-yl)ethynyl]benzoic acid
CID 167443077
[4-[2-(4-butylphenyl)ethynyl]phenyl] (2S)-2-phenylpropanoate
CID 177385008
5-hexoxy-2-hydroxybenzoic acid
CID 19036724
5-hexadecoxy-2-hydroxybenzoic acid
CID 21495003
5-[[4-[2-(4-butylphenyl)ethynyl]phenyl]methylamino]-2-fluorobenzoic acid
CID 67171770
4-butyl-2-hydroxybenzoic acid
CID 14895249
5-[[4-[2-(4-butylphenyl)ethynyl]phenyl]methyl-(3,3-dimethylbut-1-enyl)amino]-2-fluorobenzoic acid
CID 141168377

Frequently Asked Questions

What is the IUPAC name of 5-[1-[4-[2-(4-butylphenyl)ethynyl]phenyl]pentoxy]-2-hydroxybenzoic acid?
The IUPAC name of 5-[1-[4-[2-(4-butylphenyl)ethynyl]phenyl]pentoxy]-2-hydroxybenzoic acid (CID 67170884) is 5-[1-[4-[2-(4-butylphenyl)ethynyl]phenyl]pentoxy]-2-hydroxybenzoic acid.
What is the SMILES notation for 5-[1-[4-[2-(4-butylphenyl)ethynyl]phenyl]pentoxy]-2-hydroxybenzoic acid?
The canonical SMILES for 5-[1-[4-[2-(4-butylphenyl)ethynyl]phenyl]pentoxy]-2-hydroxybenzoic acid is CCCCc1ccc(C#Cc2ccc(C(CCCC)Oc3ccc(O)c(C(=O)O)c3)cc2)cc1.
What is the InChIKey of 5-[1-[4-[2-(4-butylphenyl)ethynyl]phenyl]pentoxy]-2-hydroxybenzoic acid?
The InChIKey is XHAZXASTOHUVEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32O4/c1-3-5-7-22-9-11-23(12-10-22)13-14-24-15-17-25(18-16-24)29(8-6-4-2)34-26-19-20-28(31)27(21-26)30(32)33/h9-12,15-21,29,31H,3-8H2,1-2H3,(H,32,33).
What are the key properties of 5-[1-[4-[2-(4-butylphenyl)ethynyl]phenyl]pentoxy]-2-hydroxybenzoic acid?
5-[1-[4-[2-(4-butylphenyl)ethynyl]phenyl]pentoxy]-2-hydroxybenzoic acid has a molecular weight of 456.58 g/mol, XLogP of 7.14, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-[4-[2-(4-butylphenyl)ethynyl]phenyl]pentoxy]-2-hydroxybenzoic acid is sourced from PubChem (CID 67170884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).