4-[4-(4-hexylbenzoyl)oxyphenyl]-2-octylbenzoic acid

C34H42O4 — CID 67822210

IUPAC4-[4-(4-hexylbenzoyl)oxyphenyl]-2-octylbenzoic acid
SMILESCCCCCCCCc1cc(-c2ccc(OC(=O)c3ccc(CCCCCC)cc3)cc2)ccc1C(=O)O
InChIInChI=1S/C34H42O4/c1-3-5-7-9-10-12-14-30-25-29(21-24-32(30)33(35)36)27-19-22-31(23-20-27)38-34(37)28-17-15-26(16-18-28)13-11-8-6-4-2/h15-25H,3-14H2,1-2H3,(H,35,36)
InChIKeyUZZBIWAZPDTEQW-UHFFFAOYSA-N
MW514.71 g/mol
LogP9.30
Rot. Bonds16

About 4-[4-(4-hexylbenzoyl)oxyphenyl]-2-octylbenzoic acid

4-[4-(4-hexylbenzoyl)oxyphenyl]-2-octylbenzoic acid (PubChem CID 67822210) has the molecular formula C34H42O4 and a molecular weight of 514.71 g/mol. Its IUPAC name is 4-[4-(4-hexylbenzoyl)oxyphenyl]-2-octylbenzoic acid.

Molecular Properties

Compound Name4-[4-(4-hexylbenzoyl)oxyphenyl]-2-octylbenzoic acid
PubChem CID67822210
Molecular FormulaC34H42O4
Molecular Weight514.71 g/mol
Exact Mass514.31
IUPAC Name4-[4-(4-hexylbenzoyl)oxyphenyl]-2-octylbenzoic acid
SMILESCCCCCCCCc1cc(-c2ccc(OC(=O)c3ccc(CCCCCC)cc3)cc2)ccc1C(=O)O
InChIInChI=1S/C34H42O4/c1-3-5-7-9-10-12-14-30-25-29(21-24-32(30)33(35)36)27-19-22-31(23-20-27)38-34(37)28-17-15-26(16-18-28)13-11-8-6-4-2/h15-25H,3-14H2,1-2H3,(H,35,36)
InChIKeyUZZBIWAZPDTEQW-UHFFFAOYSA-N
XLogP9.30
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds16
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.71
LogP ≤ 59.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4-[4-(4-hexylbenzoyl)oxyphenyl]-2-octylbenzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(4-hexylphenyl) 4-(4-pentylphenyl)benzoate
CID 54371034
2-chloro-4-[4-(4-hexylphenyl)benzoyl]oxybenzoic acid
CID 21285333
[4-(4-ethylphenyl)phenyl] 4-heptylbenzoate
CID 54078872
(4-hexylphenyl) 4-(4-pentoxyphenyl)benzoate
CID 54206041
[4-(4-hexylphenyl)phenyl] 4-hexoxybenzoate
CID 54172347
(4-methylphenyl) 4-(4-heptylphenyl)benzoate
CID 54205578
4-(4-nonylphenoxy)carbonyl-3-(4-nonylphenyl)benzoic acid
CID 135326379
4-[4-(4-octylbenzoyl)oxybenzoyl]oxybenzoic acid;hydrochloride
CID 67781313
[4-[4-[3-[4-(4-hexadecylbenzoyl)oxybenzoyl]oxybenzoyl]oxyphenyl]phenyl] 3-[4-(4-hexadecylbenzoyl)oxybenzoyl]oxybenzoate
CID 102582683
2-[4-(4-octylbenzoyl)oxybenzoyl]oxybenzoic acid
CID 19920818
[4-[4-[3-[4-[4-(4-butylbenzoyl)oxybenzoyl]oxyphenyl]phenyl]phenoxy]carbonylphenyl] 4-butylbenzoate
CID 58084959
[4-(4-pentylphenyl)phenyl] 4-ethoxybenzoate
CID 54186989

Frequently Asked Questions

What is the IUPAC name of 4-[4-(4-hexylbenzoyl)oxyphenyl]-2-octylbenzoic acid?
The IUPAC name of 4-[4-(4-hexylbenzoyl)oxyphenyl]-2-octylbenzoic acid (CID 67822210) is 4-[4-(4-hexylbenzoyl)oxyphenyl]-2-octylbenzoic acid.
What is the SMILES notation for 4-[4-(4-hexylbenzoyl)oxyphenyl]-2-octylbenzoic acid?
The canonical SMILES for 4-[4-(4-hexylbenzoyl)oxyphenyl]-2-octylbenzoic acid is CCCCCCCCc1cc(-c2ccc(OC(=O)c3ccc(CCCCCC)cc3)cc2)ccc1C(=O)O.
What is the InChIKey of 4-[4-(4-hexylbenzoyl)oxyphenyl]-2-octylbenzoic acid?
The InChIKey is UZZBIWAZPDTEQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H42O4/c1-3-5-7-9-10-12-14-30-25-29(21-24-32(30)33(35)36)27-19-22-31(23-20-27)38-34(37)28-17-15-26(16-18-28)13-11-8-6-4-2/h15-25H,3-14H2,1-2H3,(H,35,36).
What are the key properties of 4-[4-(4-hexylbenzoyl)oxyphenyl]-2-octylbenzoic acid?
4-[4-(4-hexylbenzoyl)oxyphenyl]-2-octylbenzoic acid has a molecular weight of 514.71 g/mol, XLogP of 9.30, 16 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(4-hexylbenzoyl)oxyphenyl]-2-octylbenzoic acid is sourced from PubChem (CID 67822210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).