[4-(4-hexylphenyl)phenyl] 4-hexoxybenzoate

C31H38O3 — CID 54172347

IUPAC[4-(4-hexylphenyl)phenyl] 4-hexoxybenzoate
SMILESCCCCCCOc1ccc(C(=O)Oc2ccc(-c3ccc(CCCCCC)cc3)cc2)cc1
InChIInChI=1S/C31H38O3/c1-3-5-7-9-11-25-12-14-26(15-13-25)27-16-22-30(23-17-27)34-31(32)28-18-20-29(21-19-28)33-24-10-8-6-4-2/h12-23H,3-11,24H2,1-2H3
InChIKeyOVXGPJCWODMWHW-UHFFFAOYSA-N
MW458.64 g/mol
LogP8.65
Rot. Bonds14

About [4-(4-hexylphenyl)phenyl] 4-hexoxybenzoate

[4-(4-hexylphenyl)phenyl] 4-hexoxybenzoate (PubChem CID 54172347) has the molecular formula C31H38O3 and a molecular weight of 458.64 g/mol. Its IUPAC name is [4-(4-hexylphenyl)phenyl] 4-hexoxybenzoate.

Molecular Properties

Compound Name[4-(4-hexylphenyl)phenyl] 4-hexoxybenzoate
PubChem CID54172347
Molecular FormulaC31H38O3
Molecular Weight458.64 g/mol
Exact Mass458.28
IUPAC Name[4-(4-hexylphenyl)phenyl] 4-hexoxybenzoate
SMILESCCCCCCOc1ccc(C(=O)Oc2ccc(-c3ccc(CCCCCC)cc3)cc2)cc1
InChIInChI=1S/C31H38O3/c1-3-5-7-9-11-25-12-14-26(15-13-25)27-16-22-30(23-17-27)34-31(32)28-18-20-29(21-19-28)33-24-10-8-6-4-2/h12-23H,3-11,24H2,1-2H3
InChIKeyOVXGPJCWODMWHW-UHFFFAOYSA-N
XLogP8.65
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.64
LogP ≤ 58.65
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-hexylphenyl) 4-(4-pentoxyphenyl)benzoate
CID 54206041
(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-(4-hexylphenyl)phenyl] 4-hexoxybenzoate?
The IUPAC name of [4-(4-hexylphenyl)phenyl] 4-hexoxybenzoate (CID 54172347) is [4-(4-hexylphenyl)phenyl] 4-hexoxybenzoate.
What is the SMILES notation for [4-(4-hexylphenyl)phenyl] 4-hexoxybenzoate?
The canonical SMILES for [4-(4-hexylphenyl)phenyl] 4-hexoxybenzoate is CCCCCCOc1ccc(C(=O)Oc2ccc(-c3ccc(CCCCCC)cc3)cc2)cc1.
What is the InChIKey of [4-(4-hexylphenyl)phenyl] 4-hexoxybenzoate?
The InChIKey is OVXGPJCWODMWHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H38O3/c1-3-5-7-9-11-25-12-14-26(15-13-25)27-16-22-30(23-17-27)34-31(32)28-18-20-29(21-19-28)33-24-10-8-6-4-2/h12-23H,3-11,24H2,1-2H3.
What are the key properties of [4-(4-hexylphenyl)phenyl] 4-hexoxybenzoate?
[4-(4-hexylphenyl)phenyl] 4-hexoxybenzoate has a molecular weight of 458.64 g/mol, XLogP of 8.65, 14 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-hexylphenyl)phenyl] 4-hexoxybenzoate is sourced from PubChem (CID 54172347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).