1-[2-(4-decylcyclohexyl)ethyl]-4-(4-ethoxy-2,3-difluorophenyl)-2,3-difluorobenzene

C32H44F4O — CID 59874056

IUPAC1-[2-(4-decylcyclohexyl)ethyl]-4-(4-ethoxy-2,3-difluorophenyl)-2,3-difluorobenzene
SMILESCCCCCCCCCCC1CCC(CCc2ccc(-c3ccc(OCC)c(F)c3F)c(F)c2F)CC1
InChIInChI=1S/C32H44F4O/c1-3-5-6-7-8-9-10-11-12-23-13-15-24(16-14-23)17-18-25-19-20-26(30(34)29(25)33)27-21-22-28(37-4-2)32(36)31(27)35/h19-24H,3-18H2,1-2H3
InChIKeyRDRNXXBHRXWMSN-UHFFFAOYSA-N
MW520.70 g/mol
LogP10.58
Rot. Bonds15

About 1-[2-(4-decylcyclohexyl)ethyl]-4-(4-ethoxy-2,3-difluorophenyl)-2,3-difluorobenzene

1-[2-(4-decylcyclohexyl)ethyl]-4-(4-ethoxy-2,3-difluorophenyl)-2,3-difluorobenzene (PubChem CID 59874056) has the molecular formula C32H44F4O and a molecular weight of 520.70 g/mol. Its IUPAC name is 1-[2-(4-decylcyclohexyl)ethyl]-4-(4-ethoxy-2,3-difluorophenyl)-2,3-difluorobenzene.

Molecular Properties

Compound Name1-[2-(4-decylcyclohexyl)ethyl]-4-(4-ethoxy-2,3-difluorophenyl)-2,3-difluorobenzene
PubChem CID59874056
Molecular FormulaC32H44F4O
Molecular Weight520.70 g/mol
Exact Mass520.33
IUPAC Name1-[2-(4-decylcyclohexyl)ethyl]-4-(4-ethoxy-2,3-difluorophenyl)-2,3-difluorobenzene
SMILESCCCCCCCCCCC1CCC(CCc2ccc(-c3ccc(OCC)c(F)c3F)c(F)c2F)CC1
InChIInChI=1S/C32H44F4O/c1-3-5-6-7-8-9-10-11-12-23-13-15-24(16-14-23)17-18-25-19-20-26(30(34)29(25)33)27-21-22-28(37-4-2)32(36)31(27)35/h19-24H,3-18H2,1-2H3
InChIKeyRDRNXXBHRXWMSN-UHFFFAOYSA-N
XLogP10.58
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds15
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.70
LogP ≤ 510.58
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

1-[(4-ethylcyclohexyl)methoxy]-2,3-difluoro-4-[2-[4-(4-heptylcyclohexyl)cyclohexyl]ethyl]benzene
CID 67895712
bis(1-[2-(4-decylcyclohexyl)ethyl]-4-(2,3-difluoro-4-octoxyphenyl)-2,3-difluorobenzene);1-[2-(4-decylcyclohexyl)ethyl]-4-(2,3-difluoro-4-octoxyphenyl)-2,5-difluorobenzene;1-[2-(4-decylcyclohexyl)ethyl]-4-(4-ethoxy-2,3-difluorophenyl)-2,3-difluorobenzene;1-[4-[2-(4-decylcyclohexyl)ethyl]-2-fluorophenyl]-4-ethoxy-2,3-difluorobenzene;1-[4-[2-(4-decylcyclohexyl)ethyl]-3-fluorophenyl]-4-ethoxy-2,3-difluorobenzene;2,3-difluoro-1-[3-fluoro-4-[2-(4-octylcyclohexyl)ethyl]phenyl]-4-nonoxybenzene;1-[2,3-difluoro-4-[2-(4-nonylcyclohexyl)ethyl]phenyl]-2,3-difluoro-4-octoxybenzene;1-[2,5-difluoro-4-[2-(4-nonylcyclohexyl)ethyl]phenyl]-2,3-difluoro-4-octoxybenzene
CID 162170078
1-ethoxy-2,3-difluoro-4-[2-fluoro-4-[2-(4-propylcyclohexyl)ethyl]-3-(trifluoromethyl)phenyl]benzene
CID 58953404
1-[2-[4-(4-butylcyclohexyl)cyclohexyl]ethyl]-2,3-difluoro-4-[(4-propylcyclohexyl)methoxy]benzene
CID 67896108
1-[4-[4-[2-(2,3-difluoro-4-methylphenyl)ethyl]cyclohexyl]-2,3-difluorophenyl]-4-ethoxy-2,3-difluorobenzene
CID 88856303
1-ethoxy-2,3-difluoro-4-[2-fluoro-4-(4-nonylcyclohexyl)phenyl]benzene
CID 59874071
1-(difluoromethoxy)-2,3-difluoro-4-[2-[4-(4-nonylcyclohexyl)cyclohexyl]ethyl]benzene
CID 18658960
1-[2-[4-(4-decylcyclohexyl)cyclohexyl]ethyl]-4-(difluoromethoxy)-2,3-difluorobenzene
CID 18658955
1-[4-[4-[2-[4-(2,3-difluoro-4-propylphenyl)cyclohexyl]ethyl]cyclohexyl]-2,3-difluorophenyl]-4-ethoxy-2,3-difluorobenzene
CID 58453624
1-[2-[4-(4-butylcyclohexyl)cyclohexyl]ethyl]-4-[(4-ethylcyclohexyl)methoxy]-2,3-difluorobenzene
CID 67896160
1-[2-(4-cyclobutylcyclohexyl)ethyl]-4-ethoxy-2,3-difluorobenzene
CID 118119075
2,3-difluoro-1-[2-(4-heptylcyclohexyl)ethyl]-4-(4-heptylphenyl)benzene
CID 67895821

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-decylcyclohexyl)ethyl]-4-(4-ethoxy-2,3-difluorophenyl)-2,3-difluorobenzene?
The IUPAC name of 1-[2-(4-decylcyclohexyl)ethyl]-4-(4-ethoxy-2,3-difluorophenyl)-2,3-difluorobenzene (CID 59874056) is 1-[2-(4-decylcyclohexyl)ethyl]-4-(4-ethoxy-2,3-difluorophenyl)-2,3-difluorobenzene.
What is the SMILES notation for 1-[2-(4-decylcyclohexyl)ethyl]-4-(4-ethoxy-2,3-difluorophenyl)-2,3-difluorobenzene?
The canonical SMILES for 1-[2-(4-decylcyclohexyl)ethyl]-4-(4-ethoxy-2,3-difluorophenyl)-2,3-difluorobenzene is CCCCCCCCCCC1CCC(CCc2ccc(-c3ccc(OCC)c(F)c3F)c(F)c2F)CC1.
What is the InChIKey of 1-[2-(4-decylcyclohexyl)ethyl]-4-(4-ethoxy-2,3-difluorophenyl)-2,3-difluorobenzene?
The InChIKey is RDRNXXBHRXWMSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H44F4O/c1-3-5-6-7-8-9-10-11-12-23-13-15-24(16-14-23)17-18-25-19-20-26(30(34)29(25)33)27-21-22-28(37-4-2)32(36)31(27)35/h19-24H,3-18H2,1-2H3.
What are the key properties of 1-[2-(4-decylcyclohexyl)ethyl]-4-(4-ethoxy-2,3-difluorophenyl)-2,3-difluorobenzene?
1-[2-(4-decylcyclohexyl)ethyl]-4-(4-ethoxy-2,3-difluorophenyl)-2,3-difluorobenzene has a molecular weight of 520.70 g/mol, XLogP of 10.58, 15 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-decylcyclohexyl)ethyl]-4-(4-ethoxy-2,3-difluorophenyl)-2,3-difluorobenzene is sourced from PubChem (CID 59874056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).