[4-[4-(4-methylcyclohexyl)phenyl]-4-oxo-2-phenylbutyl] 4-(4-pentylcyclohexyl)benzoate

C41H52O3 — CID 157493251

IUPAC[4-[4-(4-methylcyclohexyl)phenyl]-4-oxo-2-phenylbutyl] 4-(4-pentylcyclohexyl)benzoate
SMILESCCCCCC1CCC(c2ccc(C(=O)OCC(CC(=O)c3ccc(C4CCC(C)CC4)cc3)c3ccccc3)cc2)CC1
InChIInChI=1S/C41H52O3/c1-3-4-6-9-31-14-18-34(19-15-31)36-22-26-38(27-23-36)41(43)44-29-39(32-10-7-5-8-11-32)28-40(42)37-24-20-35(21-25-37)33-16-12-30(2)13-17-33/h5,7-8,10-11,20-27,30-31,33-34,39H,3-4,6,9,12-19,28-29H2,1-2H3
InChIKeyJUSCRDQFRPNHJZ-UHFFFAOYSA-N
MW592.86 g/mol
LogP11.05
Rot. Bonds13

About [4-[4-(4-methylcyclohexyl)phenyl]-4-oxo-2-phenylbutyl] 4-(4-pentylcyclohexyl)benzoate

[4-[4-(4-methylcyclohexyl)phenyl]-4-oxo-2-phenylbutyl] 4-(4-pentylcyclohexyl)benzoate (PubChem CID 157493251) has the molecular formula C41H52O3 and a molecular weight of 592.86 g/mol. Its IUPAC name is [4-[4-(4-methylcyclohexyl)phenyl]-4-oxo-2-phenylbutyl] 4-(4-pentylcyclohexyl)benzoate.

Molecular Properties

Compound Name[4-[4-(4-methylcyclohexyl)phenyl]-4-oxo-2-phenylbutyl] 4-(4-pentylcyclohexyl)benzoate
PubChem CID157493251
Molecular FormulaC41H52O3
Molecular Weight592.86 g/mol
Exact Mass592.39
IUPAC Name[4-[4-(4-methylcyclohexyl)phenyl]-4-oxo-2-phenylbutyl] 4-(4-pentylcyclohexyl)benzoate
SMILESCCCCCC1CCC(c2ccc(C(=O)OCC(CC(=O)c3ccc(C4CCC(C)CC4)cc3)c3ccccc3)cc2)CC1
InChIInChI=1S/C41H52O3/c1-3-4-6-9-31-14-18-34(19-15-31)36-22-26-38(27-23-36)41(43)44-29-39(32-10-7-5-8-11-32)28-40(42)37-24-20-35(21-25-37)33-16-12-30(2)13-17-33/h5,7-8,10-11,20-27,30-31,33-34,39H,3-4,6,9,12-19,28-29H2,1-2H3
InChIKeyJUSCRDQFRPNHJZ-UHFFFAOYSA-N
XLogP11.05
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500592.86
LogP ≤ 511.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze [4-[4-(4-methylcyclohexyl)phenyl]-4-oxo-2-phenylbutyl] 4-(4-pentylcyclohexyl)benzoate with MolForge

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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
[2-[4-(4-cyclohexylcyclohexyl)benzoyl]oxy-2-phenylethyl] 4-(4-pentylcyclohexyl)benzoate
CID 129226925
(4-methylcyclohexyl) 4-(4-octylcyclohexyl)benzoate
CID 23334882
(2,2,2-trifluoro-1-phenylethyl) 4-(4-heptylcyclohexyl)benzoate
CID 19825323
[2-[4-(4-bromophenyl)phenyl]-2-oxoethyl] 4-(4-pentylcyclohexyl)benzoate
CID 4209946
(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
4-(4-heptylcyclohexyl)benzoic acid
CID 12700035
1-(4-methylcyclohexyl)-4-(4-pentylcyclohexyl)benzene
CID 20538217
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

Frequently Asked Questions

What is the IUPAC name of [4-[4-(4-methylcyclohexyl)phenyl]-4-oxo-2-phenylbutyl] 4-(4-pentylcyclohexyl)benzoate?
The IUPAC name of [4-[4-(4-methylcyclohexyl)phenyl]-4-oxo-2-phenylbutyl] 4-(4-pentylcyclohexyl)benzoate (CID 157493251) is [4-[4-(4-methylcyclohexyl)phenyl]-4-oxo-2-phenylbutyl] 4-(4-pentylcyclohexyl)benzoate.
What is the SMILES notation for [4-[4-(4-methylcyclohexyl)phenyl]-4-oxo-2-phenylbutyl] 4-(4-pentylcyclohexyl)benzoate?
The canonical SMILES for [4-[4-(4-methylcyclohexyl)phenyl]-4-oxo-2-phenylbutyl] 4-(4-pentylcyclohexyl)benzoate is CCCCCC1CCC(c2ccc(C(=O)OCC(CC(=O)c3ccc(C4CCC(C)CC4)cc3)c3ccccc3)cc2)CC1.
What is the InChIKey of [4-[4-(4-methylcyclohexyl)phenyl]-4-oxo-2-phenylbutyl] 4-(4-pentylcyclohexyl)benzoate?
The InChIKey is JUSCRDQFRPNHJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H52O3/c1-3-4-6-9-31-14-18-34(19-15-31)36-22-26-38(27-23-36)41(43)44-29-39(32-10-7-5-8-11-32)28-40(42)37-24-20-35(21-25-37)33-16-12-30(2)13-17-33/h5,7-8,10-11,20-27,30-31,33-34,39H,3-4,6,9,12-19,28-29H2,1-2H3.
What are the key properties of [4-[4-(4-methylcyclohexyl)phenyl]-4-oxo-2-phenylbutyl] 4-(4-pentylcyclohexyl)benzoate?
[4-[4-(4-methylcyclohexyl)phenyl]-4-oxo-2-phenylbutyl] 4-(4-pentylcyclohexyl)benzoate has a molecular weight of 592.86 g/mol, XLogP of 11.05, 13 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-(4-methylcyclohexyl)phenyl]-4-oxo-2-phenylbutyl] 4-(4-pentylcyclohexyl)benzoate is sourced from PubChem (CID 157493251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).