[2-[4-(4-cyclohexylcyclohexyl)benzoyl]oxy-2-phenylethyl] 4-(4-pentylcyclohexyl)benzoate

C45H58O4 — CID 129226925

IUPAC[2-[4-(4-cyclohexylcyclohexyl)benzoyl]oxy-2-phenylethyl] 4-(4-pentylcyclohexyl)benzoate
SMILESCCCCCC1CCC(c2ccc(C(=O)OCC(OC(=O)c3ccc(C4CCC(C5CCCCC5)CC4)cc3)c3ccccc3)cc2)CC1
InChIInChI=1S/C45H58O4/c1-2-3-6-11-33-16-18-35(19-17-33)38-24-28-41(29-25-38)44(46)48-32-43(40-14-9-5-10-15-40)49-45(47)42-30-26-39(27-31-42)37-22-20-36(21-23-37)34-12-7-4-8-13-34/h5,9-10,14-15,24-31,33-37,43H,2-4,6-8,11-13,16-23,32H2,1H3
InChIKeySOQWCTIAUJCULJ-UHFFFAOYSA-N
MW662.96 g/mol
LogP12.15
Rot. Bonds13

About [2-[4-(4-cyclohexylcyclohexyl)benzoyl]oxy-2-phenylethyl] 4-(4-pentylcyclohexyl)benzoate

[2-[4-(4-cyclohexylcyclohexyl)benzoyl]oxy-2-phenylethyl] 4-(4-pentylcyclohexyl)benzoate (PubChem CID 129226925) has the molecular formula C45H58O4 and a molecular weight of 662.96 g/mol. Its IUPAC name is [2-[4-(4-cyclohexylcyclohexyl)benzoyl]oxy-2-phenylethyl] 4-(4-pentylcyclohexyl)benzoate.

Molecular Properties

Compound Name[2-[4-(4-cyclohexylcyclohexyl)benzoyl]oxy-2-phenylethyl] 4-(4-pentylcyclohexyl)benzoate
PubChem CID129226925
Molecular FormulaC45H58O4
Molecular Weight662.96 g/mol
Exact Mass662.43
IUPAC Name[2-[4-(4-cyclohexylcyclohexyl)benzoyl]oxy-2-phenylethyl] 4-(4-pentylcyclohexyl)benzoate
SMILESCCCCCC1CCC(c2ccc(C(=O)OCC(OC(=O)c3ccc(C4CCC(C5CCCCC5)CC4)cc3)c3ccccc3)cc2)CC1
InChIInChI=1S/C45H58O4/c1-2-3-6-11-33-16-18-35(19-17-33)38-24-28-41(29-25-38)44(46)48-32-43(40-14-9-5-10-15-40)49-45(47)42-30-26-39(27-31-42)37-22-20-36(21-23-37)34-12-7-4-8-13-34/h5,9-10,14-15,24-31,33-37,43H,2-4,6-8,11-13,16-23,32H2,1H3
InChIKeySOQWCTIAUJCULJ-UHFFFAOYSA-N
XLogP12.15
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500662.96
LogP ≤ 512.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [2-[4-(4-cyclohexylcyclohexyl)benzoyl]oxy-2-phenylethyl] 4-(4-pentylcyclohexyl)benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(2S)-2-[4-(4-pentylcyclohexyl)benzoyl]oxy-2-phenylethyl] 4-(4-methylcyclohexyl)benzoate
CID 157493250
[2-[[4-(4-pentylcyclohexyl)phenoxy]methoxy]-2-phenylethyl] 4-(4-pentylcyclohexyl)benzoate
CID 59863396
[(2R)-2-[4-[3-(4-heptylcyclohexyl)propoxy]benzoyl]oxy-2-phenylethyl] 4-[3-(4-heptylcyclohexyl)propoxy]benzoate
CID 54032059
[4-[4-(4-methylcyclohexyl)phenyl]-4-oxo-2-phenylbutyl] 4-(4-pentylcyclohexyl)benzoate
CID 157493251
(2,2,2-trifluoro-1-phenylethyl) 4-(4-heptylcyclohexyl)benzoate
CID 19825323
1,2-difluoroethyl 4-(4-heptylcyclohexyl)benzoate
CID 67807602
1,2-difluoroethyl 4-(4-nonylcyclohexyl)benzoate
CID 67806925
1,2-difluoroethyl 4-(4-decylcyclohexyl)benzoate
CID 67807558
3-oxohex-4-yn-2-yl 4-(4-octylcyclohexyl)benzoate
CID 67825599
(10-benzoyloxy-2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluorodecyl) 4-(4-pentylcyclohexyl)benzoate
CID 59445265
1,2-difluoroethyl 4-(4-butylcyclohexyl)benzoate
CID 67808515
[2-(4-pentylbenzoyl)oxy-2-phenylethyl] 4-pentylbenzoate
CID 19742466

Frequently Asked Questions

What is the IUPAC name of [2-[4-(4-cyclohexylcyclohexyl)benzoyl]oxy-2-phenylethyl] 4-(4-pentylcyclohexyl)benzoate?
The IUPAC name of [2-[4-(4-cyclohexylcyclohexyl)benzoyl]oxy-2-phenylethyl] 4-(4-pentylcyclohexyl)benzoate (CID 129226925) is [2-[4-(4-cyclohexylcyclohexyl)benzoyl]oxy-2-phenylethyl] 4-(4-pentylcyclohexyl)benzoate.
What is the SMILES notation for [2-[4-(4-cyclohexylcyclohexyl)benzoyl]oxy-2-phenylethyl] 4-(4-pentylcyclohexyl)benzoate?
The canonical SMILES for [2-[4-(4-cyclohexylcyclohexyl)benzoyl]oxy-2-phenylethyl] 4-(4-pentylcyclohexyl)benzoate is CCCCCC1CCC(c2ccc(C(=O)OCC(OC(=O)c3ccc(C4CCC(C5CCCCC5)CC4)cc3)c3ccccc3)cc2)CC1.
What is the InChIKey of [2-[4-(4-cyclohexylcyclohexyl)benzoyl]oxy-2-phenylethyl] 4-(4-pentylcyclohexyl)benzoate?
The InChIKey is SOQWCTIAUJCULJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H58O4/c1-2-3-6-11-33-16-18-35(19-17-33)38-24-28-41(29-25-38)44(46)48-32-43(40-14-9-5-10-15-40)49-45(47)42-30-26-39(27-31-42)37-22-20-36(21-23-37)34-12-7-4-8-13-34/h5,9-10,14-15,24-31,33-37,43H,2-4,6-8,11-13,16-23,32H2,1H3.
What are the key properties of [2-[4-(4-cyclohexylcyclohexyl)benzoyl]oxy-2-phenylethyl] 4-(4-pentylcyclohexyl)benzoate?
[2-[4-(4-cyclohexylcyclohexyl)benzoyl]oxy-2-phenylethyl] 4-(4-pentylcyclohexyl)benzoate has a molecular weight of 662.96 g/mol, XLogP of 12.15, 13 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-(4-cyclohexylcyclohexyl)benzoyl]oxy-2-phenylethyl] 4-(4-pentylcyclohexyl)benzoate is sourced from PubChem (CID 129226925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).