2-(difluoromethoxy)-1,3-difluoro-5-[6-fluoro-3-methyl-4-[4-[4-(4-methylcyclohexyl)butyl]cyclohexyl]cyclohexa-1,5-dien-1-yl]benzene

C31H41F5O — CID 162547613

IUPAC2-(difluoromethoxy)-1,3-difluoro-5-[6-fluoro-3-methyl-4-[4-[4-(4-methylcyclohexyl)butyl]cyclohexyl]cyclohexa-1,5-dien-1-yl]benzene
SMILESCC1CCC(CCCCC2CCC(C3C=C(F)C(c4cc(F)c(OC(F)F)c(F)c4)=CC3C)CC2)CC1
InChIInChI=1S/C31H41F5O/c1-19-7-9-21(10-8-19)5-3-4-6-22-11-13-23(14-12-22)25-18-27(32)26(15-20(25)2)24-16-28(33)30(29(34)17-24)37-31(35)36/h15-23,25,31H,3-14H2,1-2H3
InChIKeyXTJCVGOJHZJOBW-UHFFFAOYSA-N
MW524.66 g/mol
LogP10.26
Rot. Bonds9

About 2-(difluoromethoxy)-1,3-difluoro-5-[6-fluoro-3-methyl-4-[4-[4-(4-methylcyclohexyl)butyl]cyclohexyl]cyclohexa-1,5-dien-1-yl]benzene

2-(difluoromethoxy)-1,3-difluoro-5-[6-fluoro-3-methyl-4-[4-[4-(4-methylcyclohexyl)butyl]cyclohexyl]cyclohexa-1,5-dien-1-yl]benzene (PubChem CID 162547613) has the molecular formula C31H41F5O and a molecular weight of 524.66 g/mol. Its IUPAC name is 2-(difluoromethoxy)-1,3-difluoro-5-[6-fluoro-3-methyl-4-[4-[4-(4-methylcyclohexyl)butyl]cyclohexyl]cyclohexa-1,5-dien-1-yl]benzene.

Molecular Properties

Compound Name2-(difluoromethoxy)-1,3-difluoro-5-[6-fluoro-3-methyl-4-[4-[4-(4-methylcyclohexyl)butyl]cyclohexyl]cyclohexa-1,5-dien-1-yl]benzene
PubChem CID162547613
Molecular FormulaC31H41F5O
Molecular Weight524.66 g/mol
Exact Mass524.31
IUPAC Name2-(difluoromethoxy)-1,3-difluoro-5-[6-fluoro-3-methyl-4-[4-[4-(4-methylcyclohexyl)butyl]cyclohexyl]cyclohexa-1,5-dien-1-yl]benzene
SMILESCC1CCC(CCCCC2CCC(C3C=C(F)C(c4cc(F)c(OC(F)F)c(F)c4)=CC3C)CC2)CC1
InChIInChI=1S/C31H41F5O/c1-19-7-9-21(10-8-19)5-3-4-6-22-11-13-23(14-12-22)25-18-27(32)26(15-20(25)2)24-16-28(33)30(29(34)17-24)37-31(35)36/h15-23,25,31H,3-14H2,1-2H3
InChIKeyXTJCVGOJHZJOBW-UHFFFAOYSA-N
XLogP10.26
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.66
LogP ≤ 510.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 2-(difluoromethoxy)-1,3-difluoro-5-[6-fluoro-3-methyl-4-[4-[4-(4-methylcyclohexyl)butyl]cyclohexyl]cyclohexa-1,5-dien-1-yl]benzene with MolForge

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Related Compounds

2-(difluoromethoxy)-1,3-difluoro-5-[2-[4-(4-methylcyclohexyl)cyclohexyl]ethyl]benzene
CID 22886894
5-[4-(difluoromethoxy)-3,5-difluorophenyl]-2-[4-(4-pentylcyclohexyl)cyclohexyl]-3,4-dihydro-2H-pyran
CID 118359057
2-[4-(difluoromethoxy)-3,5-difluorophenyl]-6-(4-heptylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 139837246
2-(4-butylcyclohexyl)-6-[4-(difluoromethoxy)-3,5-difluorophenyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 139837418
2-(difluoromethoxy)-1,3-difluoro-5-[4-[4-[(E)-oct-5-enyl]cyclohexyl]cyclohexyl]benzene
CID 67589935
2-(difluoromethoxy)-1,3-difluoro-5-[2-(4-oct-5-enylcyclohexyl)ethyl]benzene
CID 54220741
2-(difluoromethoxy)-1,3-difluoro-5-[2-[4-[(E)-oct-5-enyl]cyclohexyl]ethyl]benzene
CID 67589893
2-[4-(difluoromethoxy)-3,5-difluorophenyl]-6-(4-methylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 139837498
2-(difluoromethoxy)-1,3-difluoro-5-[2-(4-oct-4-enylcyclohexyl)ethyl]benzene
CID 54571608
3-[4-(difluoromethoxy)-3,5-difluorophenyl]-9-pentyl-6-silaspiro[5.5]undecane
CID 139675571
2-(difluoromethoxy)-1,3-difluoro-5-[4-(4-hex-3-enylcyclohexyl)cyclohexyl]benzene
CID 54282576
CID 23364828
CID 23364828

Frequently Asked Questions

What is the IUPAC name of 2-(difluoromethoxy)-1,3-difluoro-5-[6-fluoro-3-methyl-4-[4-[4-(4-methylcyclohexyl)butyl]cyclohexyl]cyclohexa-1,5-dien-1-yl]benzene?
The IUPAC name of 2-(difluoromethoxy)-1,3-difluoro-5-[6-fluoro-3-methyl-4-[4-[4-(4-methylcyclohexyl)butyl]cyclohexyl]cyclohexa-1,5-dien-1-yl]benzene (CID 162547613) is 2-(difluoromethoxy)-1,3-difluoro-5-[6-fluoro-3-methyl-4-[4-[4-(4-methylcyclohexyl)butyl]cyclohexyl]cyclohexa-1,5-dien-1-yl]benzene.
What is the SMILES notation for 2-(difluoromethoxy)-1,3-difluoro-5-[6-fluoro-3-methyl-4-[4-[4-(4-methylcyclohexyl)butyl]cyclohexyl]cyclohexa-1,5-dien-1-yl]benzene?
The canonical SMILES for 2-(difluoromethoxy)-1,3-difluoro-5-[6-fluoro-3-methyl-4-[4-[4-(4-methylcyclohexyl)butyl]cyclohexyl]cyclohexa-1,5-dien-1-yl]benzene is CC1CCC(CCCCC2CCC(C3C=C(F)C(c4cc(F)c(OC(F)F)c(F)c4)=CC3C)CC2)CC1.
What is the InChIKey of 2-(difluoromethoxy)-1,3-difluoro-5-[6-fluoro-3-methyl-4-[4-[4-(4-methylcyclohexyl)butyl]cyclohexyl]cyclohexa-1,5-dien-1-yl]benzene?
The InChIKey is XTJCVGOJHZJOBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H41F5O/c1-19-7-9-21(10-8-19)5-3-4-6-22-11-13-23(14-12-22)25-18-27(32)26(15-20(25)2)24-16-28(33)30(29(34)17-24)37-31(35)36/h15-23,25,31H,3-14H2,1-2H3.
What are the key properties of 2-(difluoromethoxy)-1,3-difluoro-5-[6-fluoro-3-methyl-4-[4-[4-(4-methylcyclohexyl)butyl]cyclohexyl]cyclohexa-1,5-dien-1-yl]benzene?
2-(difluoromethoxy)-1,3-difluoro-5-[6-fluoro-3-methyl-4-[4-[4-(4-methylcyclohexyl)butyl]cyclohexyl]cyclohexa-1,5-dien-1-yl]benzene has a molecular weight of 524.66 g/mol, XLogP of 10.26, 9 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(difluoromethoxy)-1,3-difluoro-5-[6-fluoro-3-methyl-4-[4-[4-(4-methylcyclohexyl)butyl]cyclohexyl]cyclohexa-1,5-dien-1-yl]benzene is sourced from PubChem (CID 162547613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).