(4-butoxyphenyl) 4-(4-propylphenyl)benzoate

C26H28O3 — CID 54364439

IUPAC(4-butoxyphenyl) 4-(4-propylphenyl)benzoate
SMILESCCCCOc1ccc(OC(=O)c2ccc(-c3ccc(CCC)cc3)cc2)cc1
InChIInChI=1S/C26H28O3/c1-3-5-19-28-24-15-17-25(18-16-24)29-26(27)23-13-11-22(12-14-23)21-9-7-20(6-4-2)8-10-21/h7-18H,3-6,19H2,1-2H3
InChIKeyUOUABJYMVWEOMN-UHFFFAOYSA-N
MW388.51 g/mol
LogP6.70
Rot. Bonds9

About (4-butoxyphenyl) 4-(4-propylphenyl)benzoate

(4-butoxyphenyl) 4-(4-propylphenyl)benzoate (PubChem CID 54364439) has the molecular formula C26H28O3 and a molecular weight of 388.51 g/mol. Its IUPAC name is (4-butoxyphenyl) 4-(4-propylphenyl)benzoate.

Molecular Properties

Compound Name(4-butoxyphenyl) 4-(4-propylphenyl)benzoate
PubChem CID54364439
Molecular FormulaC26H28O3
Molecular Weight388.51 g/mol
Exact Mass388.20
IUPAC Name(4-butoxyphenyl) 4-(4-propylphenyl)benzoate
SMILESCCCCOc1ccc(OC(=O)c2ccc(-c3ccc(CCC)cc3)cc2)cc1
InChIInChI=1S/C26H28O3/c1-3-5-19-28-24-15-17-25(18-16-24)29-26(27)23-13-11-22(12-14-23)21-9-7-20(6-4-2)8-10-21/h7-18H,3-6,19H2,1-2H3
InChIKeyUOUABJYMVWEOMN-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-(4-propylphenyl)phenyl] 4-propylbenzoate
CID 54214420
(4-hexylphenyl) 4-(4-pentoxyphenyl)benzoate
CID 54206041
[4-(4-hexylphenyl)phenyl] 4-hexoxybenzoate
CID 54172347
[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-(5-propyl-2-pyridinyl)phenyl] 4-butoxybenzoate
CID 5027544
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

Frequently Asked Questions

What is the IUPAC name of (4-butoxyphenyl) 4-(4-propylphenyl)benzoate?
The IUPAC name of (4-butoxyphenyl) 4-(4-propylphenyl)benzoate (CID 54364439) is (4-butoxyphenyl) 4-(4-propylphenyl)benzoate.
What is the SMILES notation for (4-butoxyphenyl) 4-(4-propylphenyl)benzoate?
The canonical SMILES for (4-butoxyphenyl) 4-(4-propylphenyl)benzoate is CCCCOc1ccc(OC(=O)c2ccc(-c3ccc(CCC)cc3)cc2)cc1.
What is the InChIKey of (4-butoxyphenyl) 4-(4-propylphenyl)benzoate?
The InChIKey is UOUABJYMVWEOMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28O3/c1-3-5-19-28-24-15-17-25(18-16-24)29-26(27)23-13-11-22(12-14-23)21-9-7-20(6-4-2)8-10-21/h7-18H,3-6,19H2,1-2H3.
What are the key properties of (4-butoxyphenyl) 4-(4-propylphenyl)benzoate?
(4-butoxyphenyl) 4-(4-propylphenyl)benzoate 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-butoxyphenyl) 4-(4-propylphenyl)benzoate is sourced from PubChem (CID 54364439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).