[4-(4-pentylphenyl)phenyl] 4-ethoxybenzoate

C26H28O3 — CID 54186989

IUPAC[4-(4-pentylphenyl)phenyl] 4-ethoxybenzoate
SMILESCCCCCc1ccc(-c2ccc(OC(=O)c3ccc(OCC)cc3)cc2)cc1
InChIInChI=1S/C26H28O3/c1-3-5-6-7-20-8-10-21(11-9-20)22-12-18-25(19-13-22)29-26(27)23-14-16-24(17-15-23)28-4-2/h8-19H,3-7H2,1-2H3
InChIKeyPFTXXVCCYVTQSG-UHFFFAOYSA-N
MW388.51 g/mol
LogP6.70
Rot. Bonds9

About [4-(4-pentylphenyl)phenyl] 4-ethoxybenzoate

[4-(4-pentylphenyl)phenyl] 4-ethoxybenzoate (PubChem CID 54186989) has the molecular formula C26H28O3 and a molecular weight of 388.51 g/mol. Its IUPAC name is [4-(4-pentylphenyl)phenyl] 4-ethoxybenzoate.

Molecular Properties

Compound Name[4-(4-pentylphenyl)phenyl] 4-ethoxybenzoate
PubChem CID54186989
Molecular FormulaC26H28O3
Molecular Weight388.51 g/mol
Exact Mass388.20
IUPAC Name[4-(4-pentylphenyl)phenyl] 4-ethoxybenzoate
SMILESCCCCCc1ccc(-c2ccc(OC(=O)c3ccc(OCC)cc3)cc2)cc1
InChIInChI=1S/C26H28O3/c1-3-5-6-7-20-8-10-21(11-9-20)22-12-18-25(19-13-22)29-26(27)23-14-16-24(17-15-23)28-4-2/h8-19H,3-7H2,1-2H3
InChIKeyPFTXXVCCYVTQSG-UHFFFAOYSA-N
XLogP6.70
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.51
LogP ≤ 56.70
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-pentylphenyl)benzoate
CID 54371034
(4-hexylphenyl) 4-(4-pentoxyphenyl)benzoate
CID 54206041
[4-(4-hexylphenyl)phenyl] 4-hexoxybenzoate
CID 54172347
[4-(4-ethylphenyl)phenyl] 4-heptylbenzoate
CID 54078872
(4-methylphenyl) 4-(4-heptylphenyl)benzoate
CID 54205578
7-[4-[4-(4-nonylphenoxy)carbonylphenoxy]carbonylphenoxy]heptyl 4-(4-heptylphenyl)benzoate
CID 102091630
(4-heptylphenyl) 4-decoxybenzoate
CID 19992749
(4-nonoxyphenyl) 4-pentylbenzoate
CID 71335502
(4-butoxyphenyl) 4-(4-propylphenyl)benzoate
CID 54364439
(4-methylphenyl) 4-pentylbenzoate
CID 22089472
(4-pentoxyphenyl) 4-hexylbenzoate;(4-pentylphenyl) 4-methylbenzoate;(4-pentylphenyl) 4-pentylbenzoate
CID 162088804
bis(4-butylphenyl) benzene-1,4-dicarboxylate
CID 624550

Frequently Asked Questions

What is the IUPAC name of [4-(4-pentylphenyl)phenyl] 4-ethoxybenzoate?
The IUPAC name of [4-(4-pentylphenyl)phenyl] 4-ethoxybenzoate (CID 54186989) is [4-(4-pentylphenyl)phenyl] 4-ethoxybenzoate.
What is the SMILES notation for [4-(4-pentylphenyl)phenyl] 4-ethoxybenzoate?
The canonical SMILES for [4-(4-pentylphenyl)phenyl] 4-ethoxybenzoate is CCCCCc1ccc(-c2ccc(OC(=O)c3ccc(OCC)cc3)cc2)cc1.
What is the InChIKey of [4-(4-pentylphenyl)phenyl] 4-ethoxybenzoate?
The InChIKey is PFTXXVCCYVTQSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28O3/c1-3-5-6-7-20-8-10-21(11-9-20)22-12-18-25(19-13-22)29-26(27)23-14-16-24(17-15-23)28-4-2/h8-19H,3-7H2,1-2H3.
What are the key properties of [4-(4-pentylphenyl)phenyl] 4-ethoxybenzoate?
[4-(4-pentylphenyl)phenyl] 4-ethoxybenzoate has a molecular weight of 388.51 g/mol, XLogP of 6.70, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-pentylphenyl)phenyl] 4-ethoxybenzoate is sourced from PubChem (CID 54186989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).