1-[4-(2,2-diethylbutoxy)-3-ethylphenyl]-2,3-difluoro-4-[4-(4-methylcyclohexyl)phenyl]benzene

C35H44F2O — CID 160805982

IUPAC1-[4-(2,2-diethylbutoxy)-3-ethylphenyl]-2,3-difluoro-4-[4-(4-methylcyclohexyl)phenyl]benzene
SMILESCCc1cc(-c2ccc(-c3ccc(C4CCC(C)CC4)cc3)c(F)c2F)ccc1OCC(CC)(CC)CC
InChIInChI=1S/C35H44F2O/c1-6-25-22-29(18-21-32(25)38-23-35(7-2,8-3)9-4)31-20-19-30(33(36)34(31)37)28-16-14-27(15-17-28)26-12-10-24(5)11-13-26/h14-22,24,26H,6-13,23H2,1-5H3
InChIKeyBMCWTVYSIWZDCR-UHFFFAOYSA-N
MW518.73 g/mol
LogP10.75
Rot. Bonds10

About 1-[4-(2,2-diethylbutoxy)-3-ethylphenyl]-2,3-difluoro-4-[4-(4-methylcyclohexyl)phenyl]benzene

1-[4-(2,2-diethylbutoxy)-3-ethylphenyl]-2,3-difluoro-4-[4-(4-methylcyclohexyl)phenyl]benzene (PubChem CID 160805982) has the molecular formula C35H44F2O and a molecular weight of 518.73 g/mol. Its IUPAC name is 1-[4-(2,2-diethylbutoxy)-3-ethylphenyl]-2,3-difluoro-4-[4-(4-methylcyclohexyl)phenyl]benzene.

Molecular Properties

Compound Name1-[4-(2,2-diethylbutoxy)-3-ethylphenyl]-2,3-difluoro-4-[4-(4-methylcyclohexyl)phenyl]benzene
PubChem CID160805982
Molecular FormulaC35H44F2O
Molecular Weight518.73 g/mol
Exact Mass518.34
IUPAC Name1-[4-(2,2-diethylbutoxy)-3-ethylphenyl]-2,3-difluoro-4-[4-(4-methylcyclohexyl)phenyl]benzene
SMILESCCc1cc(-c2ccc(-c3ccc(C4CCC(C)CC4)cc3)c(F)c2F)ccc1OCC(CC)(CC)CC
InChIInChI=1S/C35H44F2O/c1-6-25-22-29(18-21-32(25)38-23-35(7-2,8-3)9-4)31-20-19-30(33(36)34(31)37)28-16-14-27(15-17-28)26-12-10-24(5)11-13-26/h14-22,24,26H,6-13,23H2,1-5H3
InChIKeyBMCWTVYSIWZDCR-UHFFFAOYSA-N
XLogP10.75
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.73
LogP ≤ 510.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze 1-[4-(2,2-diethylbutoxy)-3-ethylphenyl]-2,3-difluoro-4-[4-(4-methylcyclohexyl)phenyl]benzene with MolForge

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Related Compounds

1-(2,2-diethylbutoxy)-2-ethyl-4-[4-[2-[4-(4-methylcyclohexyl)phenyl]ethyl]phenyl]benzene
CID 158236993
1,2-bis(2,2-diethylbutoxy)-4-[4-(4-methylcyclohexyl)phenyl]benzene
CID 160764728
2-(2,2-diethylbutoxy)-1,3,4-triethyl-5-[4-[2-fluoro-4-(4-methylcyclohexyl)phenyl]phenyl]benzene
CID 162126790
2,3-difluoro-1-methoxy-4-[4-(4-methylcyclohexyl)phenyl]benzene;1-ethoxy-2,3-difluoro-4-[4-(4-methylcyclohexyl)phenyl]benzene
CID 145449238
1-[4-(2,2-diethylbutoxy)-2-ethylphenyl]-2-ethyl-4-(4-methylcyclohexyl)benzene
CID 159035273
1-(3,3-diethylpentoxy)-2,5-diethyl-4-[4-[2-[4-(4-methylcyclohexyl)phenyl]ethyl]phenyl]benzene
CID 158410341
1-ethoxy-2,3-difluoro-4-[4-(4-methylcyclohexyl)cyclohexyl]benzene;1-ethoxy-2,3-difluoro-4-[4-(4-methylcyclohexyl)phenyl]benzene
CID 144647908
1-ethoxy-2-fluoro-4-[4-(4-methylcyclohexyl)phenyl]-3-(trifluoromethyl)benzene
CID 143115064
2-(2,2-diethylbutoxy)-1,3-diethyl-5-[2-fluoro-4-[2-fluoro-4-(4-methylcyclohexyl)phenyl]phenyl]benzene;2-(2,2-diethylbutoxy)-1,3,4-triethyl-5-[2-fluoro-4-[2-fluoro-4-(4-methylcyclohexyl)phenyl]phenyl]benzene;2-(2,2-diethylbutoxy)-1,3,4-triethyl-5-[2-fluoro-4-[4-(4-methylcyclohexyl)phenyl]phenyl]benzene;2-(3,3-diethylpentoxy)-1,3-diethyl-5-[2-fluoro-4-[2-fluoro-4-(4-methylcyclohexyl)phenyl]phenyl]benzene;2-(3,3-diethylpentoxy)-1,3-diethyl-5-[2-fluoro-4-[4-(4-methylcyclohexyl)phenyl]phenyl]benzene;2-(3,3-diethylpentoxy)-1,3,4-triethyl-5-[2-fluoro-4-[2-fluoro-4-(4-methylcyclohexyl)phenyl]phenyl]benzene;2-(3,3-diethylpentoxy)-1,3,4-triethyl-5-[2-fluoro-4-[4-(4-methylcyclohexyl)phenyl]phenyl]benzene;methane
CID 162236888
1-ethoxy-2,3-difluoro-4-[4-[4-(4-propylcyclohexyl)phenyl]phenyl]benzene
CID 118965777
CID 67612605
CID 67612605
2,3-difluoro-1-[4-(4-methylcyclohexyl)phenyl]-4-[2-(3,4,5-trifluorophenyl)ethyl]benzene
CID 118858786

Frequently Asked Questions

What is the IUPAC name of 1-[4-(2,2-diethylbutoxy)-3-ethylphenyl]-2,3-difluoro-4-[4-(4-methylcyclohexyl)phenyl]benzene?
The IUPAC name of 1-[4-(2,2-diethylbutoxy)-3-ethylphenyl]-2,3-difluoro-4-[4-(4-methylcyclohexyl)phenyl]benzene (CID 160805982) is 1-[4-(2,2-diethylbutoxy)-3-ethylphenyl]-2,3-difluoro-4-[4-(4-methylcyclohexyl)phenyl]benzene.
What is the SMILES notation for 1-[4-(2,2-diethylbutoxy)-3-ethylphenyl]-2,3-difluoro-4-[4-(4-methylcyclohexyl)phenyl]benzene?
The canonical SMILES for 1-[4-(2,2-diethylbutoxy)-3-ethylphenyl]-2,3-difluoro-4-[4-(4-methylcyclohexyl)phenyl]benzene is CCc1cc(-c2ccc(-c3ccc(C4CCC(C)CC4)cc3)c(F)c2F)ccc1OCC(CC)(CC)CC.
What is the InChIKey of 1-[4-(2,2-diethylbutoxy)-3-ethylphenyl]-2,3-difluoro-4-[4-(4-methylcyclohexyl)phenyl]benzene?
The InChIKey is BMCWTVYSIWZDCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H44F2O/c1-6-25-22-29(18-21-32(25)38-23-35(7-2,8-3)9-4)31-20-19-30(33(36)34(31)37)28-16-14-27(15-17-28)26-12-10-24(5)11-13-26/h14-22,24,26H,6-13,23H2,1-5H3.
What are the key properties of 1-[4-(2,2-diethylbutoxy)-3-ethylphenyl]-2,3-difluoro-4-[4-(4-methylcyclohexyl)phenyl]benzene?
1-[4-(2,2-diethylbutoxy)-3-ethylphenyl]-2,3-difluoro-4-[4-(4-methylcyclohexyl)phenyl]benzene has a molecular weight of 518.73 g/mol, XLogP of 10.75, 10 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2,2-diethylbutoxy)-3-ethylphenyl]-2,3-difluoro-4-[4-(4-methylcyclohexyl)phenyl]benzene is sourced from PubChem (CID 160805982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).