(4-hexylphenyl) 4-(4-pentoxyphenyl)benzoate

C30H36O3 — CID 54206041

IUPAC(4-hexylphenyl) 4-(4-pentoxyphenyl)benzoate
SMILESCCCCCCc1ccc(OC(=O)c2ccc(-c3ccc(OCCCCC)cc3)cc2)cc1
InChIInChI=1S/C30H36O3/c1-3-5-7-8-10-24-11-19-29(20-12-24)33-30(31)27-15-13-25(14-16-27)26-17-21-28(22-18-26)32-23-9-6-4-2/h11-22H,3-10,23H2,1-2H3
InChIKeyPSNJQZKYVVRNRB-UHFFFAOYSA-N
MW444.62 g/mol
LogP8.26
Rot. Bonds13

About (4-hexylphenyl) 4-(4-pentoxyphenyl)benzoate

(4-hexylphenyl) 4-(4-pentoxyphenyl)benzoate (PubChem CID 54206041) has the molecular formula C30H36O3 and a molecular weight of 444.62 g/mol. Its IUPAC name is (4-hexylphenyl) 4-(4-pentoxyphenyl)benzoate.

Molecular Properties

Compound Name(4-hexylphenyl) 4-(4-pentoxyphenyl)benzoate
PubChem CID54206041
Molecular FormulaC30H36O3
Molecular Weight444.62 g/mol
Exact Mass444.27
IUPAC Name(4-hexylphenyl) 4-(4-pentoxyphenyl)benzoate
SMILESCCCCCCc1ccc(OC(=O)c2ccc(-c3ccc(OCCCCC)cc3)cc2)cc1
InChIInChI=1S/C30H36O3/c1-3-5-7-8-10-24-11-19-29(20-12-24)33-30(31)27-15-13-25(14-16-27)26-17-21-28(22-18-26)32-23-9-6-4-2/h11-22H,3-10,23H2,1-2H3
InChIKeyPSNJQZKYVVRNRB-UHFFFAOYSA-N
XLogP8.26
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.62
LogP ≤ 58.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-hexylphenyl)phenyl] 4-hexoxybenzoate
CID 54172347
(4-heptylphenyl) 4-decoxybenzoate
CID 19992749
(4-nonoxyphenyl) 4-pentylbenzoate
CID 71335502
7-[4-[4-(4-nonylphenoxy)carbonylphenoxy]carbonylphenoxy]heptyl 4-(4-heptylphenyl)benzoate
CID 102091630
(4-pentoxyphenyl) 4-hexylbenzoate;(4-pentylphenyl) 4-methylbenzoate;(4-pentylphenyl) 4-pentylbenzoate
CID 162088804
(4-hexylphenyl) 4-(4-pentylphenyl)benzoate
CID 54371034
[4-(4-ethylphenyl)phenyl] 4-hexoxybenzoate
CID 3769000
[4-(4-hexoxyphenyl)phenyl] 4-decoxybenzoate
CID 59933307
[4-[5-[4-[4-(4-tetradecoxyphenyl)benzoyl]oxyphenoxy]pentoxy]phenyl] 4-(4-tetradecoxyphenyl)benzoate
CID 122380528
(4-nonoxyphenyl) 4-(4-octoxyphenyl)benzoate
CID 23172652
[4-(4-pentylphenyl)phenyl] 4-ethoxybenzoate
CID 54186989
[4-(4-ethylphenyl)phenyl] 4-heptylbenzoate
CID 54078872

Frequently Asked Questions

What is the IUPAC name of (4-hexylphenyl) 4-(4-pentoxyphenyl)benzoate?
The IUPAC name of (4-hexylphenyl) 4-(4-pentoxyphenyl)benzoate (CID 54206041) is (4-hexylphenyl) 4-(4-pentoxyphenyl)benzoate.
What is the SMILES notation for (4-hexylphenyl) 4-(4-pentoxyphenyl)benzoate?
The canonical SMILES for (4-hexylphenyl) 4-(4-pentoxyphenyl)benzoate is CCCCCCc1ccc(OC(=O)c2ccc(-c3ccc(OCCCCC)cc3)cc2)cc1.
What is the InChIKey of (4-hexylphenyl) 4-(4-pentoxyphenyl)benzoate?
The InChIKey is PSNJQZKYVVRNRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36O3/c1-3-5-7-8-10-24-11-19-29(20-12-24)33-30(31)27-15-13-25(14-16-27)26-17-21-28(22-18-26)32-23-9-6-4-2/h11-22H,3-10,23H2,1-2H3.
What are the key properties of (4-hexylphenyl) 4-(4-pentoxyphenyl)benzoate?
(4-hexylphenyl) 4-(4-pentoxyphenyl)benzoate has a molecular weight of 444.62 g/mol, XLogP of 8.26, 13 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-hexylphenyl) 4-(4-pentoxyphenyl)benzoate is sourced from PubChem (CID 54206041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).