[2-(4-octoxybenzoyl)oxy-2-phenylethyl] 4-octoxybenzoate

C38H50O6 — CID 19742341

IUPAC[2-(4-octoxybenzoyl)oxy-2-phenylethyl] 4-octoxybenzoate
SMILESCCCCCCCCOc1ccc(C(=O)OCC(OC(=O)c2ccc(OCCCCCCCC)cc2)c2ccccc2)cc1
InChIInChI=1S/C38H50O6/c1-3-5-7-9-11-16-28-41-34-24-20-32(21-25-34)37(39)43-30-36(31-18-14-13-15-19-31)44-38(40)33-22-26-35(27-23-33)42-29-17-12-10-8-6-4-2/h13-15,18-27,36H,3-12,16-17,28-30H2,1-2H3
InChIKeyDCGJPEZMHCCPFY-UHFFFAOYSA-N
MW602.81 g/mol
LogP9.92
Rot. Bonds22

About [2-(4-octoxybenzoyl)oxy-2-phenylethyl] 4-octoxybenzoate

[2-(4-octoxybenzoyl)oxy-2-phenylethyl] 4-octoxybenzoate (PubChem CID 19742341) has the molecular formula C38H50O6 and a molecular weight of 602.81 g/mol. Its IUPAC name is [2-(4-octoxybenzoyl)oxy-2-phenylethyl] 4-octoxybenzoate.

Molecular Properties

Compound Name[2-(4-octoxybenzoyl)oxy-2-phenylethyl] 4-octoxybenzoate
PubChem CID19742341
Molecular FormulaC38H50O6
Molecular Weight602.81 g/mol
Exact Mass602.36
IUPAC Name[2-(4-octoxybenzoyl)oxy-2-phenylethyl] 4-octoxybenzoate
SMILESCCCCCCCCOc1ccc(C(=O)OCC(OC(=O)c2ccc(OCCCCCCCC)cc2)c2ccccc2)cc1
InChIInChI=1S/C38H50O6/c1-3-5-7-9-11-16-28-41-34-24-20-32(21-25-34)37(39)43-30-36(31-18-14-13-15-19-31)44-38(40)33-22-26-35(27-23-33)42-29-17-12-10-8-6-4-2/h13-15,18-27,36H,3-12,16-17,28-30H2,1-2H3
InChIKeyDCGJPEZMHCCPFY-UHFFFAOYSA-N
XLogP9.92
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds22
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500602.81
LogP ≤ 59.92
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-decoxybenzoyl)oxy-2-phenylethyl] 4-decoxybenzoate
CID 19742408
[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-octoxybenzoyl)oxy-2-phenylethyl] 4-octoxybenzoate?
The IUPAC name of [2-(4-octoxybenzoyl)oxy-2-phenylethyl] 4-octoxybenzoate (CID 19742341) is [2-(4-octoxybenzoyl)oxy-2-phenylethyl] 4-octoxybenzoate.
What is the SMILES notation for [2-(4-octoxybenzoyl)oxy-2-phenylethyl] 4-octoxybenzoate?
The canonical SMILES for [2-(4-octoxybenzoyl)oxy-2-phenylethyl] 4-octoxybenzoate is CCCCCCCCOc1ccc(C(=O)OCC(OC(=O)c2ccc(OCCCCCCCC)cc2)c2ccccc2)cc1.
What is the InChIKey of [2-(4-octoxybenzoyl)oxy-2-phenylethyl] 4-octoxybenzoate?
The InChIKey is DCGJPEZMHCCPFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H50O6/c1-3-5-7-9-11-16-28-41-34-24-20-32(21-25-34)37(39)43-30-36(31-18-14-13-15-19-31)44-38(40)33-22-26-35(27-23-33)42-29-17-12-10-8-6-4-2/h13-15,18-27,36H,3-12,16-17,28-30H2,1-2H3.
What are the key properties of [2-(4-octoxybenzoyl)oxy-2-phenylethyl] 4-octoxybenzoate?
[2-(4-octoxybenzoyl)oxy-2-phenylethyl] 4-octoxybenzoate has a molecular weight of 602.81 g/mol, XLogP of 9.92, 22 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-octoxybenzoyl)oxy-2-phenylethyl] 4-octoxybenzoate is sourced from PubChem (CID 19742341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).