1-(4-pentylphenyl)propyl 4-(4-ethoxyphenyl)benzoate

C29H34O3 — CID 54440327

IUPAC1-(4-pentylphenyl)propyl 4-(4-ethoxyphenyl)benzoate
SMILESCCCCCc1ccc(C(CC)OC(=O)c2ccc(-c3ccc(OCC)cc3)cc2)cc1
InChIInChI=1S/C29H34O3/c1-4-7-8-9-22-10-12-25(13-11-22)28(5-2)32-29(30)26-16-14-23(15-17-26)24-18-20-27(21-19-24)31-6-3/h10-21,28H,4-9H2,1-3H3
InChIKeyWNQJDJMUOTVHCB-UHFFFAOYSA-N
MW430.59 g/mol
LogP7.79
Rot. Bonds11

About 1-(4-pentylphenyl)propyl 4-(4-ethoxyphenyl)benzoate

1-(4-pentylphenyl)propyl 4-(4-ethoxyphenyl)benzoate (PubChem CID 54440327) has the molecular formula C29H34O3 and a molecular weight of 430.59 g/mol. Its IUPAC name is 1-(4-pentylphenyl)propyl 4-(4-ethoxyphenyl)benzoate.

Molecular Properties

Compound Name1-(4-pentylphenyl)propyl 4-(4-ethoxyphenyl)benzoate
PubChem CID54440327
Molecular FormulaC29H34O3
Molecular Weight430.59 g/mol
Exact Mass430.25
IUPAC Name1-(4-pentylphenyl)propyl 4-(4-ethoxyphenyl)benzoate
SMILESCCCCCc1ccc(C(CC)OC(=O)c2ccc(-c3ccc(OCC)cc3)cc2)cc1
InChIInChI=1S/C29H34O3/c1-4-7-8-9-22-10-12-25(13-11-22)28(5-2)32-29(30)26-16-14-23(15-17-26)24-18-20-27(21-19-24)31-6-3/h10-21,28H,4-9H2,1-3H3
InChIKeyWNQJDJMUOTVHCB-UHFFFAOYSA-N
XLogP7.79
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.59
LogP ≤ 57.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[(1R)-1-phenylpropyl] 4-(4-pentylphenyl)benzoate
CID 70857426
[4-(4-pentylphenyl)phenyl] 4-ethoxybenzoate
CID 54186989
1-[4-(4-nonoxyphenyl)phenyl]propyl 5-octylpyridine-2-carboxylate
CID 54138721
1-phenylpropyl 4-pentoxybenzoate
CID 54114898
1-(4-decylphenyl)propyl 6-hexoxypyridine-3-carboxylate
CID 54438847
1-(4-cyanophenyl)propyl 4-pentoxybenzoate
CID 54375399
(4-hexylphenyl) 4-(4-pentylphenyl)benzoate
CID 54371034
(4-hexylphenyl) 4-(4-pentoxyphenyl)benzoate
CID 54206041
[4-(4-hexylphenyl)phenyl] 4-hexoxybenzoate
CID 54172347
1-(4-nonylphenyl)propyl 5-nonylpyrimidine-2-carboxylate
CID 54146952
[4-[(2R)-1,1,1-trifluoro-12-[4-[4-[(11S)-12,12,12-trifluoro-11-[4-[4-(4-octoxyphenyl)benzoyl]oxybenzoyl]oxydodecyl]phenyl]phenyl]dodecan-2-yl]oxycarbonylphenyl] 4-(4-octoxyphenyl)benzoate
CID 101266588
ethyl 4-(4-heptylphenyl)benzoate
CID 146004855

Frequently Asked Questions

What is the IUPAC name of 1-(4-pentylphenyl)propyl 4-(4-ethoxyphenyl)benzoate?
The IUPAC name of 1-(4-pentylphenyl)propyl 4-(4-ethoxyphenyl)benzoate (CID 54440327) is 1-(4-pentylphenyl)propyl 4-(4-ethoxyphenyl)benzoate.
What is the SMILES notation for 1-(4-pentylphenyl)propyl 4-(4-ethoxyphenyl)benzoate?
The canonical SMILES for 1-(4-pentylphenyl)propyl 4-(4-ethoxyphenyl)benzoate is CCCCCc1ccc(C(CC)OC(=O)c2ccc(-c3ccc(OCC)cc3)cc2)cc1.
What is the InChIKey of 1-(4-pentylphenyl)propyl 4-(4-ethoxyphenyl)benzoate?
The InChIKey is WNQJDJMUOTVHCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34O3/c1-4-7-8-9-22-10-12-25(13-11-22)28(5-2)32-29(30)26-16-14-23(15-17-26)24-18-20-27(21-19-24)31-6-3/h10-21,28H,4-9H2,1-3H3.
What are the key properties of 1-(4-pentylphenyl)propyl 4-(4-ethoxyphenyl)benzoate?
1-(4-pentylphenyl)propyl 4-(4-ethoxyphenyl)benzoate has a molecular weight of 430.59 g/mol, XLogP of 7.79, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-pentylphenyl)propyl 4-(4-ethoxyphenyl)benzoate is sourced from PubChem (CID 54440327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).