4-[4-hydroxy-2-(4-octylphenyl)phenyl]benzoic acid

C27H30O3 — CID 67864428

IUPAC4-[4-hydroxy-2-(4-octylphenyl)phenyl]benzoic acid
SMILESCCCCCCCCc1ccc(-c2cc(O)ccc2-c2ccc(C(=O)O)cc2)cc1
InChIInChI=1S/C27H30O3/c1-2-3-4-5-6-7-8-20-9-11-22(12-10-20)26-19-24(28)17-18-25(26)21-13-15-23(16-14-21)27(29)30/h9-19,28H,2-8H2,1H3,(H,29,30)
InChIKeyJSKXFOIUMMDGPJ-UHFFFAOYSA-N
MW402.53 g/mol
LogP7.33
Rot. Bonds10

About 4-[4-hydroxy-2-(4-octylphenyl)phenyl]benzoic acid

4-[4-hydroxy-2-(4-octylphenyl)phenyl]benzoic acid (PubChem CID 67864428) has the molecular formula C27H30O3 and a molecular weight of 402.53 g/mol. Its IUPAC name is 4-[4-hydroxy-2-(4-octylphenyl)phenyl]benzoic acid.

Molecular Properties

Compound Name4-[4-hydroxy-2-(4-octylphenyl)phenyl]benzoic acid
PubChem CID67864428
Molecular FormulaC27H30O3
Molecular Weight402.53 g/mol
Exact Mass402.22
IUPAC Name4-[4-hydroxy-2-(4-octylphenyl)phenyl]benzoic acid
SMILESCCCCCCCCc1ccc(-c2cc(O)ccc2-c2ccc(C(=O)O)cc2)cc1
InChIInChI=1S/C27H30O3/c1-2-3-4-5-6-7-8-20-9-11-22(12-10-20)26-19-24(28)17-18-25(26)21-13-15-23(16-14-21)27(29)30/h9-19,28H,2-8H2,1H3,(H,29,30)
InChIKeyJSKXFOIUMMDGPJ-UHFFFAOYSA-N
XLogP7.33
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.53
LogP ≤ 57.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-(2-decyl-4-hydroxyphenyl)benzoic acid
CID 70357774
4-[2-(4-pentylphenyl)phenyl]benzoic acid
CID 139608159
4-(4-dodecylphenyl)benzoic acid
CID 3092136
4-[2-(2-fluoro-4-pentylphenyl)-4-octylphenyl]benzoic acid
CID 67897290
4-[5-hydroxy-2-(4-hydroxyphenyl)phenyl]benzoic acid
CID 175428259
4-(4-butylphenyl)benzoic acid;ethane
CID 144633228
4-(4-octylphenyl)-3-[4-(1,1,1-trifluorooctan-2-yloxycarbonyl)phenyl]benzoic acid
CID 154479957
hexadecane;4-hydroxybenzoic acid
CID 66671223
4-hydroxybenzoic acid;4-methoxybenzoic acid;4-pentylphenol
CID 70601165
3-ethyl-4-[4-[2-ethyl-4-(4-pentylphenyl)phenyl]phenyl]phenol
CID 139457480
4-butylbenzoic acid;zinc
CID 175174767
CID 69445910
CID 69445910

Frequently Asked Questions

What is the IUPAC name of 4-[4-hydroxy-2-(4-octylphenyl)phenyl]benzoic acid?
The IUPAC name of 4-[4-hydroxy-2-(4-octylphenyl)phenyl]benzoic acid (CID 67864428) is 4-[4-hydroxy-2-(4-octylphenyl)phenyl]benzoic acid.
What is the SMILES notation for 4-[4-hydroxy-2-(4-octylphenyl)phenyl]benzoic acid?
The canonical SMILES for 4-[4-hydroxy-2-(4-octylphenyl)phenyl]benzoic acid is CCCCCCCCc1ccc(-c2cc(O)ccc2-c2ccc(C(=O)O)cc2)cc1.
What is the InChIKey of 4-[4-hydroxy-2-(4-octylphenyl)phenyl]benzoic acid?
The InChIKey is JSKXFOIUMMDGPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30O3/c1-2-3-4-5-6-7-8-20-9-11-22(12-10-20)26-19-24(28)17-18-25(26)21-13-15-23(16-14-21)27(29)30/h9-19,28H,2-8H2,1H3,(H,29,30).
What are the key properties of 4-[4-hydroxy-2-(4-octylphenyl)phenyl]benzoic acid?
4-[4-hydroxy-2-(4-octylphenyl)phenyl]benzoic acid has a molecular weight of 402.53 g/mol, XLogP of 7.33, 10 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-hydroxy-2-(4-octylphenyl)phenyl]benzoic acid is sourced from PubChem (CID 67864428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).