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

C34H38F4O3 — CID 145411386

IUPAC[2-[[4-[4-[4-(2,3-difluoro-4-pentylphenyl)-2-fluorophenyl]-2-fluorophenyl]cyclohexyl]methyl]-3-hydroxypropyl] formate
SMILESCCCCCc1ccc(-c2ccc(-c3ccc(C4CCC(CC(CO)COC=O)CC4)c(F)c3)c(F)c2)c(F)c1F
InChIInChI=1S/C34H38F4O3/c1-2-3-4-5-25-10-15-30(34(38)33(25)37)27-12-14-29(32(36)18-27)26-11-13-28(31(35)17-26)24-8-6-22(7-9-24)16-23(19-39)20-41-21-40/h10-15,17-18,21-24,39H,2-9,16,19-20H2,1H3
InChIKeyYBZKRXUZNNPZNW-UHFFFAOYSA-N
MW570.67 g/mol
LogP8.76
Rot. Bonds13

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

[2-[[4-[4-[4-(2,3-difluoro-4-pentylphenyl)-2-fluorophenyl]-2-fluorophenyl]cyclohexyl]methyl]-3-hydroxypropyl] formate (PubChem CID 145411386) has the molecular formula C34H38F4O3 and a molecular weight of 570.67 g/mol. Its IUPAC name is [2-[[4-[4-[4-(2,3-difluoro-4-pentylphenyl)-2-fluorophenyl]-2-fluorophenyl]cyclohexyl]methyl]-3-hydroxypropyl] formate.

Molecular Properties

Compound Name[2-[[4-[4-[4-(2,3-difluoro-4-pentylphenyl)-2-fluorophenyl]-2-fluorophenyl]cyclohexyl]methyl]-3-hydroxypropyl] formate
PubChem CID145411386
Molecular FormulaC34H38F4O3
Molecular Weight570.67 g/mol
Exact Mass570.28
IUPAC Name[2-[[4-[4-[4-(2,3-difluoro-4-pentylphenyl)-2-fluorophenyl]-2-fluorophenyl]cyclohexyl]methyl]-3-hydroxypropyl] formate
SMILESCCCCCc1ccc(-c2ccc(-c3ccc(C4CCC(CC(CO)COC=O)CC4)c(F)c3)c(F)c2)c(F)c1F
InChIInChI=1S/C34H38F4O3/c1-2-3-4-5-25-10-15-30(34(38)33(25)37)27-12-14-29(32(36)18-27)26-11-13-28(31(35)17-26)24-8-6-22(7-9-24)16-23(19-39)20-41-21-40/h10-15,17-18,21-24,39H,2-9,16,19-20H2,1H3
InChIKeyYBZKRXUZNNPZNW-UHFFFAOYSA-N
XLogP8.76
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.67
LogP ≤ 58.76
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'}

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Related Compounds

[2-[[4-[4-[4-(3-ethyl-4-pentylphenyl)-2-fluorophenyl]cyclohexyl]cyclohexyl]methyl]-3-hydroxypropyl] formate
CID 145411572
2,3-difluoro-1-[4-[3-fluoro-4-(4-propylcyclohexyl)phenyl]phenyl]-4-hexylbenzene
CID 67730226
[2-[[4-[4-[4-(3-ethyl-4-pentylphenyl)-3-fluorophenyl]-3-fluorophenyl]cyclohexyl]methyl]-3-hydroxypropyl] 2-methylprop-2-enoate
CID 134244814
[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-but-3-enylcyclohexyl)cyclohexyl]-3-fluorophenyl]phenyl]-2,3-difluoro-4-octylbenzene
CID 67738035
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
1-[4-(2,3-difluoro-4-octylphenyl)phenyl]-2,3-difluoro-4-(4-propylcyclohexyl)benzene
CID 67730642
2,3-difluoro-1-[4-[3-fluoro-4-(4-pentylcyclohexyl)phenyl]phenyl]-4-pent-3-enylbenzene
CID 77343545
[2-[[4-[2-fluoro-4-[2-fluoro-4-(4-propylcyclohexyl)phenyl]phenyl]cyclohexyl]methyl]-3-hydroxypropyl] 2-methylprop-2-enoate
CID 134244816
5-[4-(2,3-difluoro-4-pentylphenyl)-2-fluorophenyl]-2-ethenyloxane
CID 126764663
2,3-difluoro-1-[4-[2-fluoro-4-(4-propylcyclohexyl)phenyl]phenyl]-4-heptylbenzene
CID 67729720

Frequently Asked Questions

What is the IUPAC name of [2-[[4-[4-[4-(2,3-difluoro-4-pentylphenyl)-2-fluorophenyl]-2-fluorophenyl]cyclohexyl]methyl]-3-hydroxypropyl] formate?
The IUPAC name of [2-[[4-[4-[4-(2,3-difluoro-4-pentylphenyl)-2-fluorophenyl]-2-fluorophenyl]cyclohexyl]methyl]-3-hydroxypropyl] formate (CID 145411386) is [2-[[4-[4-[4-(2,3-difluoro-4-pentylphenyl)-2-fluorophenyl]-2-fluorophenyl]cyclohexyl]methyl]-3-hydroxypropyl] formate.
What is the SMILES notation for [2-[[4-[4-[4-(2,3-difluoro-4-pentylphenyl)-2-fluorophenyl]-2-fluorophenyl]cyclohexyl]methyl]-3-hydroxypropyl] formate?
The canonical SMILES for [2-[[4-[4-[4-(2,3-difluoro-4-pentylphenyl)-2-fluorophenyl]-2-fluorophenyl]cyclohexyl]methyl]-3-hydroxypropyl] formate is CCCCCc1ccc(-c2ccc(-c3ccc(C4CCC(CC(CO)COC=O)CC4)c(F)c3)c(F)c2)c(F)c1F.
What is the InChIKey of [2-[[4-[4-[4-(2,3-difluoro-4-pentylphenyl)-2-fluorophenyl]-2-fluorophenyl]cyclohexyl]methyl]-3-hydroxypropyl] formate?
The InChIKey is YBZKRXUZNNPZNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H38F4O3/c1-2-3-4-5-25-10-15-30(34(38)33(25)37)27-12-14-29(32(36)18-27)26-11-13-28(31(35)17-26)24-8-6-22(7-9-24)16-23(19-39)20-41-21-40/h10-15,17-18,21-24,39H,2-9,16,19-20H2,1H3.
What are the key properties of [2-[[4-[4-[4-(2,3-difluoro-4-pentylphenyl)-2-fluorophenyl]-2-fluorophenyl]cyclohexyl]methyl]-3-hydroxypropyl] formate?
[2-[[4-[4-[4-(2,3-difluoro-4-pentylphenyl)-2-fluorophenyl]-2-fluorophenyl]cyclohexyl]methyl]-3-hydroxypropyl] formate has a molecular weight of 570.67 g/mol, XLogP of 8.76, 13 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[4-[4-[4-(2,3-difluoro-4-pentylphenyl)-2-fluorophenyl]-2-fluorophenyl]cyclohexyl]methyl]-3-hydroxypropyl] formate is sourced from PubChem (CID 145411386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).