2,3-difluoro-1-methoxy-4-[[4-(4-pentylcyclohexyl)cyclohexyl]methoxy]benzene

C25H38F2O2 — CID 19792983

IUPAC2,3-difluoro-1-methoxy-4-[[4-(4-pentylcyclohexyl)cyclohexyl]methoxy]benzene
SMILESCCCCCC1CCC(C2CCC(COc3ccc(OC)c(F)c3F)CC2)CC1
InChIInChI=1S/C25H38F2O2/c1-3-4-5-6-18-7-11-20(12-8-18)21-13-9-19(10-14-21)17-29-23-16-15-22(28-2)24(26)25(23)27/h15-16,18-21H,3-14,17H2,1-2H3
InChIKeyFPUBATQNCOSTKA-UHFFFAOYSA-N
MW408.57 g/mol
LogP7.55
Rot. Bonds9

About 2,3-difluoro-1-methoxy-4-[[4-(4-pentylcyclohexyl)cyclohexyl]methoxy]benzene

2,3-difluoro-1-methoxy-4-[[4-(4-pentylcyclohexyl)cyclohexyl]methoxy]benzene (PubChem CID 19792983) has the molecular formula C25H38F2O2 and a molecular weight of 408.57 g/mol. Its IUPAC name is 2,3-difluoro-1-methoxy-4-[[4-(4-pentylcyclohexyl)cyclohexyl]methoxy]benzene.

Molecular Properties

Compound Name2,3-difluoro-1-methoxy-4-[[4-(4-pentylcyclohexyl)cyclohexyl]methoxy]benzene
PubChem CID19792983
Molecular FormulaC25H38F2O2
Molecular Weight408.57 g/mol
Exact Mass408.28
IUPAC Name2,3-difluoro-1-methoxy-4-[[4-(4-pentylcyclohexyl)cyclohexyl]methoxy]benzene
SMILESCCCCCC1CCC(C2CCC(COc3ccc(OC)c(F)c3F)CC2)CC1
InChIInChI=1S/C25H38F2O2/c1-3-4-5-6-18-7-11-20(12-8-18)21-13-9-19(10-14-21)17-29-23-16-15-22(28-2)24(26)25(23)27/h15-16,18-21H,3-14,17H2,1-2H3
InChIKeyFPUBATQNCOSTKA-UHFFFAOYSA-N
XLogP7.55
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.57
LogP ≤ 57.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2,3-difluoro-1-hexoxy-4-[(4-pentylcyclohexyl)methoxy]benzene
CID 19103474
1-butoxy-4-[[4-(4-ethylcyclohexyl)cyclohexyl]methoxy]-2,3-difluorobenzene;1-ethoxy-4-[[4-(4-ethylcyclohexyl)cyclohexyl]methoxy]-2,3-difluorobenzene;1-[[4-(4-ethylcyclohexyl)cyclohexyl]methoxy]-2,3-difluoro-4-methoxybenzene
CID 145231747
2,3-difluoro-4-[[4-(4-hexylcyclohexyl)cyclohexyl]methoxy]benzonitrile
CID 18639251
2,3-difluoro-1-methoxy-4-[(E)-3-[4-(4-pentylcyclohexyl)cyclohexyl]prop-2-enoxy]benzene
CID 67863508
1-[(4-ethylcyclohexyl)methoxy]-2,3-difluoro-4-[2-[4-(4-heptylcyclohexyl)cyclohexyl]ethyl]benzene
CID 67895712
2-[4-[(4-butoxy-2,3-difluorophenoxy)methyl]cyclohexyl]-6-(4-propylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 67967423
1-butoxy-4-[(4-butylcyclohexyl)methoxy]-2,3-difluorobenzene;1-butoxy-2,3-difluoro-4-[(4-pentylcyclohexyl)methoxy]benzene;1-butoxy-4-[[4-(4-ethylcyclohexyl)cyclohexyl]methoxy]-2,3-difluorobenzene;1-[(4-butylcyclohexyl)methoxy]-2,3-difluoro-4-pentoxybenzene;1-[(4-butylcyclohexyl)methoxy]-2,3-difluoro-4-propoxybenzene;2,3-difluoro-1-[(4-pentylcyclohexyl)methoxy]-4-propoxybenzene;1-ethoxy-2,3-difluoro-4-[(4-pentylcyclohexyl)methoxy]benzene;1-ethoxy-4-[[4-(4-ethylcyclohexyl)cyclohexyl]methoxy]-2,3-difluorobenzene;1-[[4-(4-ethylcyclohexyl)cyclohexyl]methoxy]-2,3-difluoro-4-pentoxybenzene;1-[[4-(4-ethylcyclohexyl)cyclohexyl]methoxy]-2,3-difluoro-4-propoxybenzene;molecular hydrogen
CID 158630984
1-[2-[4-(4-butylcyclohexyl)cyclohexyl]ethyl]-2,3-difluoro-4-[(4-propylcyclohexyl)methoxy]benzene
CID 67896108
2,3-difluoro-1-[[4-(4-iodoheptyl)cyclohexyl]methoxy]-4-methoxybenzene
CID 122536213
1-[2-[4-(4-butylcyclohexyl)cyclohexyl]ethyl]-4-[(4-ethylcyclohexyl)methoxy]-2,3-difluorobenzene
CID 67896160
2-(2,3-difluoro-4-methoxyphenyl)-6-(4-pentylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 139837056
2-butyl-6-[(4-ethoxy-2,3-difluorophenoxy)methyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 67967195

Frequently Asked Questions

What is the IUPAC name of 2,3-difluoro-1-methoxy-4-[[4-(4-pentylcyclohexyl)cyclohexyl]methoxy]benzene?
The IUPAC name of 2,3-difluoro-1-methoxy-4-[[4-(4-pentylcyclohexyl)cyclohexyl]methoxy]benzene (CID 19792983) is 2,3-difluoro-1-methoxy-4-[[4-(4-pentylcyclohexyl)cyclohexyl]methoxy]benzene.
What is the SMILES notation for 2,3-difluoro-1-methoxy-4-[[4-(4-pentylcyclohexyl)cyclohexyl]methoxy]benzene?
The canonical SMILES for 2,3-difluoro-1-methoxy-4-[[4-(4-pentylcyclohexyl)cyclohexyl]methoxy]benzene is CCCCCC1CCC(C2CCC(COc3ccc(OC)c(F)c3F)CC2)CC1.
What is the InChIKey of 2,3-difluoro-1-methoxy-4-[[4-(4-pentylcyclohexyl)cyclohexyl]methoxy]benzene?
The InChIKey is FPUBATQNCOSTKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H38F2O2/c1-3-4-5-6-18-7-11-20(12-8-18)21-13-9-19(10-14-21)17-29-23-16-15-22(28-2)24(26)25(23)27/h15-16,18-21H,3-14,17H2,1-2H3.
What are the key properties of 2,3-difluoro-1-methoxy-4-[[4-(4-pentylcyclohexyl)cyclohexyl]methoxy]benzene?
2,3-difluoro-1-methoxy-4-[[4-(4-pentylcyclohexyl)cyclohexyl]methoxy]benzene has a molecular weight of 408.57 g/mol, XLogP of 7.55, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-difluoro-1-methoxy-4-[[4-(4-pentylcyclohexyl)cyclohexyl]methoxy]benzene is sourced from PubChem (CID 19792983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).