[2-[[4-(4-pentylcyclohexyl)phenoxy]methoxy]-2-phenylethyl] 4-(4-pentylcyclohexyl)benzoate

C44H60O4 — CID 59863396

IUPAC[2-[[4-(4-pentylcyclohexyl)phenoxy]methoxy]-2-phenylethyl] 4-(4-pentylcyclohexyl)benzoate
SMILESCCCCCC1CCC(c2ccc(OCOC(COC(=O)c3ccc(C4CCC(CCCCC)CC4)cc3)c3ccccc3)cc2)CC1
InChIInChI=1S/C44H60O4/c1-3-5-8-12-34-16-20-36(21-17-34)38-24-26-41(27-25-38)44(45)46-32-43(40-14-10-7-11-15-40)48-33-47-42-30-28-39(29-31-42)37-22-18-35(19-23-37)13-9-6-4-2/h7,10-11,14-15,24-31,34-37,43H,3-6,8-9,12-13,16-23,32-33H2,1-2H3
InChIKeyZPJKOBFEZSQKOO-UHFFFAOYSA-N
MW652.96 g/mol
LogP12.35
Rot. Bonds18

About [2-[[4-(4-pentylcyclohexyl)phenoxy]methoxy]-2-phenylethyl] 4-(4-pentylcyclohexyl)benzoate

[2-[[4-(4-pentylcyclohexyl)phenoxy]methoxy]-2-phenylethyl] 4-(4-pentylcyclohexyl)benzoate (PubChem CID 59863396) has the molecular formula C44H60O4 and a molecular weight of 652.96 g/mol. Its IUPAC name is [2-[[4-(4-pentylcyclohexyl)phenoxy]methoxy]-2-phenylethyl] 4-(4-pentylcyclohexyl)benzoate.

Molecular Properties

Compound Name[2-[[4-(4-pentylcyclohexyl)phenoxy]methoxy]-2-phenylethyl] 4-(4-pentylcyclohexyl)benzoate
PubChem CID59863396
Molecular FormulaC44H60O4
Molecular Weight652.96 g/mol
Exact Mass652.45
IUPAC Name[2-[[4-(4-pentylcyclohexyl)phenoxy]methoxy]-2-phenylethyl] 4-(4-pentylcyclohexyl)benzoate
SMILESCCCCCC1CCC(c2ccc(OCOC(COC(=O)c3ccc(C4CCC(CCCCC)CC4)cc3)c3ccccc3)cc2)CC1
InChIInChI=1S/C44H60O4/c1-3-5-8-12-34-16-20-36(21-17-34)38-24-26-41(27-25-38)44(45)46-32-43(40-14-10-7-11-15-40)48-33-47-42-30-28-39(29-31-42)37-22-18-35(19-23-37)13-9-6-4-2/h7,10-11,14-15,24-31,34-37,43H,3-6,8-9,12-13,16-23,32-33H2,1-2H3
InChIKeyZPJKOBFEZSQKOO-UHFFFAOYSA-N
XLogP12.35
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds18
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500652.96
LogP ≤ 512.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze [2-[[4-(4-pentylcyclohexyl)phenoxy]methoxy]-2-phenylethyl] 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
[(2R)-2-[4-[3-(4-heptylcyclohexyl)propoxy]benzoyl]oxy-2-phenylethyl] 4-[3-(4-heptylcyclohexyl)propoxy]benzoate
CID 54032059
[2-[4-(4-cyclohexylcyclohexyl)benzoyl]oxy-2-phenylethyl] 4-(4-pentylcyclohexyl)benzoate
CID 129226925
[4-[4-(4-methylcyclohexyl)phenyl]-4-oxo-2-phenylbutyl] 4-(4-pentylcyclohexyl)benzoate
CID 157493251
formaldehyde;molecular hydrogen;1-(4-pentylcyclohexyl)-4-[2-[[4-(4-pentylcyclohexyl)phenoxy]methoxy]-1-phenylethoxy]benzene
CID 157460105
(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
(2,2,2-trifluoro-1-phenylethyl) 4-(4-heptylcyclohexyl)benzoate
CID 19825323
(4-propoxyphenyl) 4-(4-octylcyclohexyl)benzoate
CID 23334653
(2R)-2-[4-[4-(4-heptylcyclohexyl)benzoyl]oxyphenoxy]propanoic acid
CID 70372481
[4-(4-pentylcyclohexyl)phenyl] 4-prop-2-enoxybenzoate
CID 71345427
(4-methylphenyl) 4-(4-pentylcyclohexyl)benzoate
CID 23334784
[4-(4-pentylcyclohexyl)phenyl] 4-(8-propanoyloxyoctoxy)benzoate
CID 58027848

Frequently Asked Questions

What is the IUPAC name of [2-[[4-(4-pentylcyclohexyl)phenoxy]methoxy]-2-phenylethyl] 4-(4-pentylcyclohexyl)benzoate?
The IUPAC name of [2-[[4-(4-pentylcyclohexyl)phenoxy]methoxy]-2-phenylethyl] 4-(4-pentylcyclohexyl)benzoate (CID 59863396) is [2-[[4-(4-pentylcyclohexyl)phenoxy]methoxy]-2-phenylethyl] 4-(4-pentylcyclohexyl)benzoate.
What is the SMILES notation for [2-[[4-(4-pentylcyclohexyl)phenoxy]methoxy]-2-phenylethyl] 4-(4-pentylcyclohexyl)benzoate?
The canonical SMILES for [2-[[4-(4-pentylcyclohexyl)phenoxy]methoxy]-2-phenylethyl] 4-(4-pentylcyclohexyl)benzoate is CCCCCC1CCC(c2ccc(OCOC(COC(=O)c3ccc(C4CCC(CCCCC)CC4)cc3)c3ccccc3)cc2)CC1.
What is the InChIKey of [2-[[4-(4-pentylcyclohexyl)phenoxy]methoxy]-2-phenylethyl] 4-(4-pentylcyclohexyl)benzoate?
The InChIKey is ZPJKOBFEZSQKOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H60O4/c1-3-5-8-12-34-16-20-36(21-17-34)38-24-26-41(27-25-38)44(45)46-32-43(40-14-10-7-11-15-40)48-33-47-42-30-28-39(29-31-42)37-22-18-35(19-23-37)13-9-6-4-2/h7,10-11,14-15,24-31,34-37,43H,3-6,8-9,12-13,16-23,32-33H2,1-2H3.
What are the key properties of [2-[[4-(4-pentylcyclohexyl)phenoxy]methoxy]-2-phenylethyl] 4-(4-pentylcyclohexyl)benzoate?
[2-[[4-(4-pentylcyclohexyl)phenoxy]methoxy]-2-phenylethyl] 4-(4-pentylcyclohexyl)benzoate has a molecular weight of 652.96 g/mol, XLogP of 12.35, 18 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[4-(4-pentylcyclohexyl)phenoxy]methoxy]-2-phenylethyl] 4-(4-pentylcyclohexyl)benzoate is sourced from PubChem (CID 59863396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).