[2-[[4-[4-[4-(3-ethyl-4-pentylphenyl)-2-fluorophenyl]cyclohexyl]cyclohexyl]methyl]-3-hydroxypropyl] formate

C36H51FO3 — CID 145411572

IUPAC[2-[[4-[4-[4-(3-ethyl-4-pentylphenyl)-2-fluorophenyl]cyclohexyl]cyclohexyl]methyl]-3-hydroxypropyl] formate
SMILESCCCCCc1ccc(-c2ccc(C3CCC(C4CCC(CC(CO)COC=O)CC4)CC3)c(F)c2)cc1CC
InChIInChI=1S/C36H51FO3/c1-3-5-6-7-29-14-17-33(21-28(29)4-2)34-18-19-35(36(37)22-34)32-15-12-31(13-16-32)30-10-8-26(9-11-30)20-27(23-38)24-40-25-39/h14,17-19,21-22,25-27,30-32,38H,3-13,15-16,20,23-24H2,1-2H3
InChIKeyCNCOCDFOZQVWOY-UHFFFAOYSA-N
MW550.80 g/mol
LogP9.04
Rot. Bonds14

About [2-[[4-[4-[4-(3-ethyl-4-pentylphenyl)-2-fluorophenyl]cyclohexyl]cyclohexyl]methyl]-3-hydroxypropyl] formate

[2-[[4-[4-[4-(3-ethyl-4-pentylphenyl)-2-fluorophenyl]cyclohexyl]cyclohexyl]methyl]-3-hydroxypropyl] formate (PubChem CID 145411572) has the molecular formula C36H51FO3 and a molecular weight of 550.80 g/mol. Its IUPAC name is [2-[[4-[4-[4-(3-ethyl-4-pentylphenyl)-2-fluorophenyl]cyclohexyl]cyclohexyl]methyl]-3-hydroxypropyl] formate.

Molecular Properties

Compound Name[2-[[4-[4-[4-(3-ethyl-4-pentylphenyl)-2-fluorophenyl]cyclohexyl]cyclohexyl]methyl]-3-hydroxypropyl] formate
PubChem CID145411572
Molecular FormulaC36H51FO3
Molecular Weight550.80 g/mol
Exact Mass550.38
IUPAC Name[2-[[4-[4-[4-(3-ethyl-4-pentylphenyl)-2-fluorophenyl]cyclohexyl]cyclohexyl]methyl]-3-hydroxypropyl] formate
SMILESCCCCCc1ccc(-c2ccc(C3CCC(C4CCC(CC(CO)COC=O)CC4)CC3)c(F)c2)cc1CC
InChIInChI=1S/C36H51FO3/c1-3-5-6-7-29-14-17-33(21-28(29)4-2)34-18-19-35(36(37)22-34)32-15-12-31(13-16-32)30-10-8-26(9-11-30)20-27(23-38)24-40-25-39/h14,17-19,21-22,25-27,30-32,38H,3-13,15-16,20,23-24H2,1-2H3
InChIKeyCNCOCDFOZQVWOY-UHFFFAOYSA-N
XLogP9.04
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.80
LogP ≤ 59.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze [2-[[4-[4-[4-(3-ethyl-4-pentylphenyl)-2-fluorophenyl]cyclohexyl]cyclohexyl]methyl]-3-hydroxypropyl] formate with MolForge

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Related Compounds

[2-[[4-[4-[4-(2,3-difluoro-4-pentylphenyl)-2-fluorophenyl]-2-fluorophenyl]cyclohexyl]methyl]-3-hydroxypropyl] formate
CID 145411386
[2-[[4-[4-[4-(3-ethyl-4-pentylphenyl)-3-fluorophenyl]-3-fluorophenyl]cyclohexyl]methyl]-3-hydroxypropyl] 2-methylprop-2-enoate
CID 134244814
1-ethyl-2,3-difluoro-4-[4-[3-fluoro-4-[4-(4-heptylcyclohexyl)cyclohexyl]phenyl]phenyl]benzene
CID 67737924
1-[4-[4-[4-(4-but-3-enylcyclohexyl)cyclohexyl]-3-fluorophenyl]phenyl]-2,3-difluoro-4-octylbenzene
CID 67738035
[2-[[4-[3-fluoro-4-[3-fluoro-4-(4-pentylcyclohexyl)phenyl]phenyl]cyclohexyl]methyl]-3-hydroxypropyl] 2-methylprop-2-enoate
CID 134246816
1-[4-[4-[4-(4-ethenylcyclohexyl)cyclohexyl]-3-fluorophenyl]phenyl]-2,3-difluoro-4-octylbenzene
CID 67737890
2,3-difluoro-1-[4-[3-fluoro-4-[4-[4-[(E)-prop-1-enyl]cyclohexyl]cyclohexyl]phenyl]phenyl]-4-pentylbenzene
CID 67737942
2,3-difluoro-1-[4-[3-fluoro-4-(4-propylcyclohexyl)phenyl]phenyl]-4-hexylbenzene
CID 67730226
2,3-difluoro-1-[4-[3-fluoro-4-[4-(4-pentylcyclohexyl)cyclohexyl]phenyl]phenyl]-4-hex-2-enylbenzene
CID 77345512
2,3-difluoro-1-[4-[3-fluoro-4-[4-(4-pentylcyclohexyl)cyclohexyl]phenyl]phenyl]-4-[(Z)-hex-2-enyl]benzene
CID 67738094
1-[(Z)-but-2-enyl]-2,3-difluoro-4-[4-[3-fluoro-4-[4-(4-pentylcyclohexyl)cyclohexyl]phenyl]phenyl]benzene
CID 67738080
[2-[[4-[2-fluoro-4-[2-fluoro-4-(4-propylcyclohexyl)phenyl]phenyl]cyclohexyl]methyl]-3-hydroxypropyl] 2-methylprop-2-enoate
CID 134244816

Frequently Asked Questions

What is the IUPAC name of [2-[[4-[4-[4-(3-ethyl-4-pentylphenyl)-2-fluorophenyl]cyclohexyl]cyclohexyl]methyl]-3-hydroxypropyl] formate?
The IUPAC name of [2-[[4-[4-[4-(3-ethyl-4-pentylphenyl)-2-fluorophenyl]cyclohexyl]cyclohexyl]methyl]-3-hydroxypropyl] formate (CID 145411572) is [2-[[4-[4-[4-(3-ethyl-4-pentylphenyl)-2-fluorophenyl]cyclohexyl]cyclohexyl]methyl]-3-hydroxypropyl] formate.
What is the SMILES notation for [2-[[4-[4-[4-(3-ethyl-4-pentylphenyl)-2-fluorophenyl]cyclohexyl]cyclohexyl]methyl]-3-hydroxypropyl] formate?
The canonical SMILES for [2-[[4-[4-[4-(3-ethyl-4-pentylphenyl)-2-fluorophenyl]cyclohexyl]cyclohexyl]methyl]-3-hydroxypropyl] formate is CCCCCc1ccc(-c2ccc(C3CCC(C4CCC(CC(CO)COC=O)CC4)CC3)c(F)c2)cc1CC.
What is the InChIKey of [2-[[4-[4-[4-(3-ethyl-4-pentylphenyl)-2-fluorophenyl]cyclohexyl]cyclohexyl]methyl]-3-hydroxypropyl] formate?
The InChIKey is CNCOCDFOZQVWOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H51FO3/c1-3-5-6-7-29-14-17-33(21-28(29)4-2)34-18-19-35(36(37)22-34)32-15-12-31(13-16-32)30-10-8-26(9-11-30)20-27(23-38)24-40-25-39/h14,17-19,21-22,25-27,30-32,38H,3-13,15-16,20,23-24H2,1-2H3.
What are the key properties of [2-[[4-[4-[4-(3-ethyl-4-pentylphenyl)-2-fluorophenyl]cyclohexyl]cyclohexyl]methyl]-3-hydroxypropyl] formate?
[2-[[4-[4-[4-(3-ethyl-4-pentylphenyl)-2-fluorophenyl]cyclohexyl]cyclohexyl]methyl]-3-hydroxypropyl] formate has a molecular weight of 550.80 g/mol, XLogP of 9.04, 14 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[4-[4-[4-(3-ethyl-4-pentylphenyl)-2-fluorophenyl]cyclohexyl]cyclohexyl]methyl]-3-hydroxypropyl] formate is sourced from PubChem (CID 145411572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).