4-[2-(4-octoxyphenyl)phenyl]benzoic acid

C27H30O3 — CID 131719004

IUPAC4-[2-(4-octoxyphenyl)phenyl]benzoic acid
SMILESCCCCCCCCOc1ccc(-c2ccccc2-c2ccc(C(=O)O)cc2)cc1
InChIInChI=1S/C27H30O3/c1-2-3-4-5-6-9-20-30-24-18-16-22(17-19-24)26-11-8-7-10-25(26)21-12-14-23(15-13-21)27(28)29/h7-8,10-19H,2-6,9,20H2,1H3,(H,28,29)
InChIKeyGEIUFEOEEAPUOF-UHFFFAOYSA-N
MW402.53 g/mol
LogP7.46
Rot. Bonds11

About 4-[2-(4-octoxyphenyl)phenyl]benzoic acid

4-[2-(4-octoxyphenyl)phenyl]benzoic acid (PubChem CID 131719004) has the molecular formula C27H30O3 and a molecular weight of 402.53 g/mol. Its IUPAC name is 4-[2-(4-octoxyphenyl)phenyl]benzoic acid.

Molecular Properties

Compound Name4-[2-(4-octoxyphenyl)phenyl]benzoic acid
PubChem CID131719004
Molecular FormulaC27H30O3
Molecular Weight402.53 g/mol
Exact Mass402.22
IUPAC Name4-[2-(4-octoxyphenyl)phenyl]benzoic acid
SMILESCCCCCCCCOc1ccc(-c2ccccc2-c2ccc(C(=O)O)cc2)cc1
InChIInChI=1S/C27H30O3/c1-2-3-4-5-6-9-20-30-24-18-16-22(17-19-24)26-11-8-7-10-25(26)21-12-14-23(15-13-21)27(28)29/h7-8,10-19H,2-6,9,20H2,1H3,(H,28,29)
InChIKeyGEIUFEOEEAPUOF-UHFFFAOYSA-N
XLogP7.46
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.53
LogP ≤ 57.46
H-Bond Donors ≤ 51
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-(4-nonoxyphenyl)-4-octoxyphenyl]benzoic acid
CID 67789630
3-(4-hexoxyphenyl)-4-(4-octoxyphenyl)benzoic acid
CID 154106554
ethane;4-octoxybenzoic acid
CID 144740890
2-(4-decoxyphenyl)benzoic acid
CID 19898368
4-(4-decoxyphenyl)-3-fluorobenzoic acid
CID 15156905
4-[4-(4-decoxyphenyl)benzoyl]oxybenzoic acid
CID 15468091
4-[2-(4-hexoxyphenyl)ethynyl]benzoic acid
CID 122365436
1,1,1-trifluorodecan-2-yl 4-[2-(4-octoxyphenyl)phenyl]benzoate
CID 139607785
4-(4-octadecoxyphenoxy)carbonylbenzoic acid
CID 91941131
4-(4-heptoxybenzoyl)oxybenzoic acid
CID 14872348
4-[(4-octoxyphenyl)methoxy]benzoic acid
CID 57070929
(4-phenylphenyl) 4-nonoxybenzoate
CID 71386628

Frequently Asked Questions

What is the IUPAC name of 4-[2-(4-octoxyphenyl)phenyl]benzoic acid?
The IUPAC name of 4-[2-(4-octoxyphenyl)phenyl]benzoic acid (CID 131719004) is 4-[2-(4-octoxyphenyl)phenyl]benzoic acid.
What is the SMILES notation for 4-[2-(4-octoxyphenyl)phenyl]benzoic acid?
The canonical SMILES for 4-[2-(4-octoxyphenyl)phenyl]benzoic acid is CCCCCCCCOc1ccc(-c2ccccc2-c2ccc(C(=O)O)cc2)cc1.
What is the InChIKey of 4-[2-(4-octoxyphenyl)phenyl]benzoic acid?
The InChIKey is GEIUFEOEEAPUOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30O3/c1-2-3-4-5-6-9-20-30-24-18-16-22(17-19-24)26-11-8-7-10-25(26)21-12-14-23(15-13-21)27(28)29/h7-8,10-19H,2-6,9,20H2,1H3,(H,28,29).
What are the key properties of 4-[2-(4-octoxyphenyl)phenyl]benzoic acid?
4-[2-(4-octoxyphenyl)phenyl]benzoic acid has a molecular weight of 402.53 g/mol, XLogP of 7.46, 11 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(4-octoxyphenyl)phenyl]benzoic acid is sourced from PubChem (CID 131719004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).