(4-hexylphenyl) 4-(4-pentylphenyl)benzoate

C30H36O2 — CID 54371034

IUPAC(4-hexylphenyl) 4-(4-pentylphenyl)benzoate
SMILESCCCCCCc1ccc(OC(=O)c2ccc(-c3ccc(CCCCC)cc3)cc2)cc1
InChIInChI=1S/C30H36O2/c1-3-5-7-9-11-25-14-22-29(23-15-25)32-30(31)28-20-18-27(19-21-28)26-16-12-24(13-17-26)10-8-6-4-2/h12-23H,3-11H2,1-2H3
InChIKeyUTFGWFCGHRMRRQ-UHFFFAOYSA-N
MW428.62 g/mol
LogP8.43
Rot. Bonds12

About (4-hexylphenyl) 4-(4-pentylphenyl)benzoate

(4-hexylphenyl) 4-(4-pentylphenyl)benzoate (PubChem CID 54371034) has the molecular formula C30H36O2 and a molecular weight of 428.62 g/mol. Its IUPAC name is (4-hexylphenyl) 4-(4-pentylphenyl)benzoate.

Molecular Properties

Compound Name(4-hexylphenyl) 4-(4-pentylphenyl)benzoate
PubChem CID54371034
Molecular FormulaC30H36O2
Molecular Weight428.62 g/mol
Exact Mass428.27
IUPAC Name(4-hexylphenyl) 4-(4-pentylphenyl)benzoate
SMILESCCCCCCc1ccc(OC(=O)c2ccc(-c3ccc(CCCCC)cc3)cc2)cc1
InChIInChI=1S/C30H36O2/c1-3-5-7-9-11-25-14-22-29(23-15-25)32-30(31)28-20-18-27(19-21-28)26-16-12-24(13-17-26)10-8-6-4-2/h12-23H,3-11H2,1-2H3
InChIKeyUTFGWFCGHRMRRQ-UHFFFAOYSA-N
XLogP8.43
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.62
LogP ≤ 58.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

[4-(4-ethylphenyl)phenyl] 4-heptylbenzoate
CID 54078872
(4-methylphenyl) 4-(4-heptylphenyl)benzoate
CID 54205578
(4-hexylphenyl) 4-(4-pentoxyphenyl)benzoate
CID 54206041
[4-(4-hexylphenyl)phenyl] 4-hexoxybenzoate
CID 54172347
[4-(4-pentylphenyl)phenyl] 4-ethoxybenzoate
CID 54186989
(4-methylphenyl) 4-pentylbenzoate
CID 22089472
[4-[4-[3-[4-(4-hexadecylbenzoyl)oxybenzoyl]oxybenzoyl]oxyphenyl]phenyl] 3-[4-(4-hexadecylbenzoyl)oxybenzoyl]oxybenzoate
CID 102582683
bis(4-butylphenyl) benzene-1,4-dicarboxylate
CID 624550
[4-[4-(2-methylbutoxycarbonyl)phenyl]phenyl] 4-heptadecylbenzoate
CID 54088014
7-[4-[4-(4-nonylphenoxy)carbonylphenoxy]carbonylphenoxy]heptyl 4-(4-heptylphenyl)benzoate
CID 102091630
(4-heptylphenyl) 4-decoxybenzoate
CID 19992749
(4-sulfanylphenyl) 4-hexylbenzoate
CID 173376216

Frequently Asked Questions

What is the IUPAC name of (4-hexylphenyl) 4-(4-pentylphenyl)benzoate?
The IUPAC name of (4-hexylphenyl) 4-(4-pentylphenyl)benzoate (CID 54371034) is (4-hexylphenyl) 4-(4-pentylphenyl)benzoate.
What is the SMILES notation for (4-hexylphenyl) 4-(4-pentylphenyl)benzoate?
The canonical SMILES for (4-hexylphenyl) 4-(4-pentylphenyl)benzoate is CCCCCCc1ccc(OC(=O)c2ccc(-c3ccc(CCCCC)cc3)cc2)cc1.
What is the InChIKey of (4-hexylphenyl) 4-(4-pentylphenyl)benzoate?
The InChIKey is UTFGWFCGHRMRRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36O2/c1-3-5-7-9-11-25-14-22-29(23-15-25)32-30(31)28-20-18-27(19-21-28)26-16-12-24(13-17-26)10-8-6-4-2/h12-23H,3-11H2,1-2H3.
What are the key properties of (4-hexylphenyl) 4-(4-pentylphenyl)benzoate?
(4-hexylphenyl) 4-(4-pentylphenyl)benzoate has a molecular weight of 428.62 g/mol, XLogP of 8.43, 12 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4-hexylphenyl) 4-(4-pentylphenyl)benzoate is sourced from PubChem (CID 54371034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).