[2-(4-pentylbenzoyl)oxy-2-phenylethyl] 4-pentylbenzoate

C32H38O4 — CID 19742466

IUPAC[2-(4-pentylbenzoyl)oxy-2-phenylethyl] 4-pentylbenzoate
SMILESCCCCCc1ccc(C(=O)OCC(OC(=O)c2ccc(CCCCC)cc2)c2ccccc2)cc1
InChIInChI=1S/C32H38O4/c1-3-5-8-12-25-16-20-28(21-17-25)31(33)35-24-30(27-14-10-7-11-15-27)36-32(34)29-22-18-26(19-23-29)13-9-6-4-2/h7,10-11,14-23,30H,3-6,8-9,12-13,24H2,1-2H3
InChIKeyZAIIAZFRAMZQPL-UHFFFAOYSA-N
MW486.65 g/mol
LogP7.91
Rot. Bonds14

About [2-(4-pentylbenzoyl)oxy-2-phenylethyl] 4-pentylbenzoate

[2-(4-pentylbenzoyl)oxy-2-phenylethyl] 4-pentylbenzoate (PubChem CID 19742466) has the molecular formula C32H38O4 and a molecular weight of 486.65 g/mol. Its IUPAC name is [2-(4-pentylbenzoyl)oxy-2-phenylethyl] 4-pentylbenzoate.

Molecular Properties

Compound Name[2-(4-pentylbenzoyl)oxy-2-phenylethyl] 4-pentylbenzoate
PubChem CID19742466
Molecular FormulaC32H38O4
Molecular Weight486.65 g/mol
Exact Mass486.28
IUPAC Name[2-(4-pentylbenzoyl)oxy-2-phenylethyl] 4-pentylbenzoate
SMILESCCCCCc1ccc(C(=O)OCC(OC(=O)c2ccc(CCCCC)cc2)c2ccccc2)cc1
InChIInChI=1S/C32H38O4/c1-3-5-8-12-25-16-20-28(21-17-25)31(33)35-24-30(27-14-10-7-11-15-27)36-32(34)29-22-18-26(19-23-29)13-9-6-4-2/h7,10-11,14-23,30H,3-6,8-9,12-13,24H2,1-2H3
InChIKeyZAIIAZFRAMZQPL-UHFFFAOYSA-N
XLogP7.91
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.65
LogP ≤ 57.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[2-(4-ethylbenzoyl)oxy-2-phenylethyl] 4-ethylbenzoate
CID 19742385
[(1R)-1-phenylpropyl] 4-(4-pentylphenyl)benzoate
CID 70857426
[2-(4-octoxybenzoyl)oxy-2-phenylethyl] 4-octoxybenzoate
CID 19742341
[2-(4-decoxybenzoyl)oxy-2-phenylethyl] 4-decoxybenzoate
CID 19742408
[4-[2-[4-(4-pentoxybenzoyl)oxybenzoyl]oxy-2-phenylethoxy]carbonylphenyl] 4-pentoxybenzoate
CID 19742439
[2-phenyl-2-[4-(propan-2-yloxymethyl)benzoyl]oxyethyl] 4-(propan-2-yloxymethyl)benzoate
CID 57289114
[4-[2-[4-(4-decoxybenzoyl)oxybenzoyl]oxy-2-phenylethoxy]carbonylphenyl] 4-decoxybenzoate
CID 19742372
[(2S)-2-[4-(2-methylpropoxy)benzoyl]oxy-2-phenylethyl] 4-(2-methylpropoxy)benzoate
CID 22838168
1-phenylhexyl benzoate
CID 57263824
[(2R)-2-[4-[3-(4-heptylcyclohexyl)propoxy]benzoyl]oxy-2-phenylethyl] 4-[3-(4-heptylcyclohexyl)propoxy]benzoate
CID 54032059
ethyl 4-octylbenzoate
CID 19591720
[(2S)-2-[4-(4-pentylcyclohexyl)benzoyl]oxy-2-phenylethyl] 4-(4-methylcyclohexyl)benzoate
CID 157493250

Frequently Asked Questions

What is the IUPAC name of [2-(4-pentylbenzoyl)oxy-2-phenylethyl] 4-pentylbenzoate?
The IUPAC name of [2-(4-pentylbenzoyl)oxy-2-phenylethyl] 4-pentylbenzoate (CID 19742466) is [2-(4-pentylbenzoyl)oxy-2-phenylethyl] 4-pentylbenzoate.
What is the SMILES notation for [2-(4-pentylbenzoyl)oxy-2-phenylethyl] 4-pentylbenzoate?
The canonical SMILES for [2-(4-pentylbenzoyl)oxy-2-phenylethyl] 4-pentylbenzoate is CCCCCc1ccc(C(=O)OCC(OC(=O)c2ccc(CCCCC)cc2)c2ccccc2)cc1.
What is the InChIKey of [2-(4-pentylbenzoyl)oxy-2-phenylethyl] 4-pentylbenzoate?
The InChIKey is ZAIIAZFRAMZQPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H38O4/c1-3-5-8-12-25-16-20-28(21-17-25)31(33)35-24-30(27-14-10-7-11-15-27)36-32(34)29-22-18-26(19-23-29)13-9-6-4-2/h7,10-11,14-23,30H,3-6,8-9,12-13,24H2,1-2H3.
What are the key properties of [2-(4-pentylbenzoyl)oxy-2-phenylethyl] 4-pentylbenzoate?
[2-(4-pentylbenzoyl)oxy-2-phenylethyl] 4-pentylbenzoate has a molecular weight of 486.65 g/mol, XLogP of 7.91, 14 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-pentylbenzoyl)oxy-2-phenylethyl] 4-pentylbenzoate is sourced from PubChem (CID 19742466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).