2,3-difluoro-1-[4-[2-(4-heptylcyclohexyl)ethyl]cyclohexyl]-4-pentoxybenzene

C32H52F2O — CID 67896005

IUPAC2,3-difluoro-1-[4-[2-(4-heptylcyclohexyl)ethyl]cyclohexyl]-4-pentoxybenzene
SMILESCCCCCCCC1CCC(CCC2CCC(c3ccc(OCCCCC)c(F)c3F)CC2)CC1
InChIInChI=1S/C32H52F2O/c1-3-5-7-8-9-11-25-12-14-26(15-13-25)16-17-27-18-20-28(21-19-27)29-22-23-30(32(34)31(29)33)35-24-10-6-4-2/h22-23,25-28H,3-21,24H2,1-2H3
InChIKeyJVYJXKSQTUGFEW-UHFFFAOYSA-N
MW490.76 g/mol
LogP10.75
Rot. Bonds15

About 2,3-difluoro-1-[4-[2-(4-heptylcyclohexyl)ethyl]cyclohexyl]-4-pentoxybenzene

2,3-difluoro-1-[4-[2-(4-heptylcyclohexyl)ethyl]cyclohexyl]-4-pentoxybenzene (PubChem CID 67896005) has the molecular formula C32H52F2O and a molecular weight of 490.76 g/mol. Its IUPAC name is 2,3-difluoro-1-[4-[2-(4-heptylcyclohexyl)ethyl]cyclohexyl]-4-pentoxybenzene.

Molecular Properties

Compound Name2,3-difluoro-1-[4-[2-(4-heptylcyclohexyl)ethyl]cyclohexyl]-4-pentoxybenzene
PubChem CID67896005
Molecular FormulaC32H52F2O
Molecular Weight490.76 g/mol
Exact Mass490.40
IUPAC Name2,3-difluoro-1-[4-[2-(4-heptylcyclohexyl)ethyl]cyclohexyl]-4-pentoxybenzene
SMILESCCCCCCCC1CCC(CCC2CCC(c3ccc(OCCCCC)c(F)c3F)CC2)CC1
InChIInChI=1S/C32H52F2O/c1-3-5-7-8-9-11-25-12-14-26(15-13-25)16-17-27-18-20-28(21-19-27)29-22-23-30(32(34)31(29)33)35-24-10-6-4-2/h22-23,25-28H,3-21,24H2,1-2H3
InChIKeyJVYJXKSQTUGFEW-UHFFFAOYSA-N
XLogP10.75
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds15
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.76
LogP ≤ 510.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2,3-difluoro-1-octoxy-4-(4-octylcyclohexyl)benzene
CID 19103732
2,3-difluoro-1-[4-(4-hexylcyclohexyl)cyclohexyl]-4-pentoxybenzene
CID 134358391
1-[2,3-difluoro-4-(4-octylcyclohexyl)phenyl]-2,3-difluoro-4-pentoxybenzene
CID 134358701
1-(4-butylcyclohexyl)-4-(2,3-difluoro-4-nonoxyphenyl)-2,3-difluorobenzene
CID 134358667
2,3-difluoro-1-[4-(4-heptylcyclohexyl)cyclohexyl]-4-propoxybenzene
CID 134358385
1-[2,3-difluoro-4-(4-octylcyclohexyl)phenyl]-2,3-difluoro-4-propoxybenzene
CID 134358699
1-butoxy-2,3-difluoro-4-[4-[2-(4-propylcyclohexyl)ethyl]cyclohexyl]benzene
CID 67895926
bis[8-[2,3-difluoro-4-(4-pentylcyclohexyl)phenoxy]octyl]phosphinic acid
CID 176592292
1-[4-(2,3-difluoro-4-octoxyphenyl)phenyl]-2,3-difluoro-4-[4-(4-pentylcyclohexyl)cyclohexyl]benzene
CID 67738211
bis[3-[2,3-difluoro-4-(4-pentylcyclohexyl)phenoxy]propoxy]-oxophosphanium
CID 175093052
2-[2,3-difluoro-4-(4-pentylcyclohexyl)phenoxy]ethyl-[7-[2,3-difluoro-4-(4-pentylcyclohexyl)phenoxy]heptyl]phosphinic acid
CID 176592309
1-(4-butylcyclohexyl)-4-ethoxy-2,3-difluorobenzene
CID 53418384

Frequently Asked Questions

What is the IUPAC name of 2,3-difluoro-1-[4-[2-(4-heptylcyclohexyl)ethyl]cyclohexyl]-4-pentoxybenzene?
The IUPAC name of 2,3-difluoro-1-[4-[2-(4-heptylcyclohexyl)ethyl]cyclohexyl]-4-pentoxybenzene (CID 67896005) is 2,3-difluoro-1-[4-[2-(4-heptylcyclohexyl)ethyl]cyclohexyl]-4-pentoxybenzene.
What is the SMILES notation for 2,3-difluoro-1-[4-[2-(4-heptylcyclohexyl)ethyl]cyclohexyl]-4-pentoxybenzene?
The canonical SMILES for 2,3-difluoro-1-[4-[2-(4-heptylcyclohexyl)ethyl]cyclohexyl]-4-pentoxybenzene is CCCCCCCC1CCC(CCC2CCC(c3ccc(OCCCCC)c(F)c3F)CC2)CC1.
What is the InChIKey of 2,3-difluoro-1-[4-[2-(4-heptylcyclohexyl)ethyl]cyclohexyl]-4-pentoxybenzene?
The InChIKey is JVYJXKSQTUGFEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H52F2O/c1-3-5-7-8-9-11-25-12-14-26(15-13-25)16-17-27-18-20-28(21-19-27)29-22-23-30(32(34)31(29)33)35-24-10-6-4-2/h22-23,25-28H,3-21,24H2,1-2H3.
What are the key properties of 2,3-difluoro-1-[4-[2-(4-heptylcyclohexyl)ethyl]cyclohexyl]-4-pentoxybenzene?
2,3-difluoro-1-[4-[2-(4-heptylcyclohexyl)ethyl]cyclohexyl]-4-pentoxybenzene has a molecular weight of 490.76 g/mol, XLogP of 10.75, 15 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-difluoro-1-[4-[2-(4-heptylcyclohexyl)ethyl]cyclohexyl]-4-pentoxybenzene is sourced from PubChem (CID 67896005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).