[2-(4-decoxybenzoyl)oxy-2-phenylethyl] 4-decoxybenzoate

C42H58O6 — CID 19742408

IUPAC[2-(4-decoxybenzoyl)oxy-2-phenylethyl] 4-decoxybenzoate
SMILESCCCCCCCCCCOc1ccc(C(=O)OCC(OC(=O)c2ccc(OCCCCCCCCCC)cc2)c2ccccc2)cc1
InChIInChI=1S/C42H58O6/c1-3-5-7-9-11-13-15-20-32-45-38-28-24-36(25-29-38)41(43)47-34-40(35-22-18-17-19-23-35)48-42(44)37-26-30-39(31-27-37)46-33-21-16-14-12-10-8-6-4-2/h17-19,22-31,40H,3-16,20-21,32-34H2,1-2H3
InChIKeyDSBNJLOFGPOUBU-UHFFFAOYSA-N
MW658.92 g/mol
LogP11.48
Rot. Bonds26

About [2-(4-decoxybenzoyl)oxy-2-phenylethyl] 4-decoxybenzoate

[2-(4-decoxybenzoyl)oxy-2-phenylethyl] 4-decoxybenzoate (PubChem CID 19742408) has the molecular formula C42H58O6 and a molecular weight of 658.92 g/mol. Its IUPAC name is [2-(4-decoxybenzoyl)oxy-2-phenylethyl] 4-decoxybenzoate.

Molecular Properties

Compound Name[2-(4-decoxybenzoyl)oxy-2-phenylethyl] 4-decoxybenzoate
PubChem CID19742408
Molecular FormulaC42H58O6
Molecular Weight658.92 g/mol
Exact Mass658.42
IUPAC Name[2-(4-decoxybenzoyl)oxy-2-phenylethyl] 4-decoxybenzoate
SMILESCCCCCCCCCCOc1ccc(C(=O)OCC(OC(=O)c2ccc(OCCCCCCCCCC)cc2)c2ccccc2)cc1
InChIInChI=1S/C42H58O6/c1-3-5-7-9-11-13-15-20-32-45-38-28-24-36(25-29-38)41(43)47-34-40(35-22-18-17-19-23-35)48-42(44)37-26-30-39(31-27-37)46-33-21-16-14-12-10-8-6-4-2/h17-19,22-31,40H,3-16,20-21,32-34H2,1-2H3
InChIKeyDSBNJLOFGPOUBU-UHFFFAOYSA-N
XLogP11.48
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds26
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500658.92
LogP ≤ 511.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[2-(4-octoxybenzoyl)oxy-2-phenylethyl] 4-octoxybenzoate
CID 19742341
[4-[2-[4-(4-decoxybenzoyl)oxybenzoyl]oxy-2-phenylethoxy]carbonylphenyl] 4-decoxybenzoate
CID 19742372
[4-[2-[4-(4-pentoxybenzoyl)oxybenzoyl]oxy-2-phenylethoxy]carbonylphenyl] 4-pentoxybenzoate
CID 19742439
[(2R)-2-[4-[3-(4-heptylcyclohexyl)propoxy]benzoyl]oxy-2-phenylethyl] 4-[3-(4-heptylcyclohexyl)propoxy]benzoate
CID 54032059
1-phenylpropyl 4-pentoxybenzoate
CID 54114898
[(2S)-2-[4-(2-methylpropoxy)benzoyl]oxy-2-phenylethyl] 4-(2-methylpropoxy)benzoate
CID 22838168
[2-(4-pentylbenzoyl)oxy-2-phenylethyl] 4-pentylbenzoate
CID 19742466
bis[2-(4-hexoxybenzoyl)oxypropyl] benzene-1,4-dicarboxylate
CID 101497690
[2-(4-ethylbenzoyl)oxy-2-phenylethyl] 4-ethylbenzoate
CID 19742385
1-O-octyl 4-O-(2-phenoxyethyl) benzene-1,4-dicarboxylate
CID 91741815
ethyl 4-octoxybenzoate
CID 18955745
ethyl 4-decoxybenzoate
CID 3706251

Frequently Asked Questions

What is the IUPAC name of [2-(4-decoxybenzoyl)oxy-2-phenylethyl] 4-decoxybenzoate?
The IUPAC name of [2-(4-decoxybenzoyl)oxy-2-phenylethyl] 4-decoxybenzoate (CID 19742408) is [2-(4-decoxybenzoyl)oxy-2-phenylethyl] 4-decoxybenzoate.
What is the SMILES notation for [2-(4-decoxybenzoyl)oxy-2-phenylethyl] 4-decoxybenzoate?
The canonical SMILES for [2-(4-decoxybenzoyl)oxy-2-phenylethyl] 4-decoxybenzoate is CCCCCCCCCCOc1ccc(C(=O)OCC(OC(=O)c2ccc(OCCCCCCCCCC)cc2)c2ccccc2)cc1.
What is the InChIKey of [2-(4-decoxybenzoyl)oxy-2-phenylethyl] 4-decoxybenzoate?
The InChIKey is DSBNJLOFGPOUBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H58O6/c1-3-5-7-9-11-13-15-20-32-45-38-28-24-36(25-29-38)41(43)47-34-40(35-22-18-17-19-23-35)48-42(44)37-26-30-39(31-27-37)46-33-21-16-14-12-10-8-6-4-2/h17-19,22-31,40H,3-16,20-21,32-34H2,1-2H3.
What are the key properties of [2-(4-decoxybenzoyl)oxy-2-phenylethyl] 4-decoxybenzoate?
[2-(4-decoxybenzoyl)oxy-2-phenylethyl] 4-decoxybenzoate has a molecular weight of 658.92 g/mol, XLogP of 11.48, 26 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-decoxybenzoyl)oxy-2-phenylethyl] 4-decoxybenzoate is sourced from PubChem (CID 19742408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).