1-ethoxy-2,3-difluoro-4-[2-fluoro-4-[2-[4-(4-propylcyclohexyl)phenyl]ethyl]phenyl]benzene

C31H35F3O — CID 154607093

IUPAC1-ethoxy-2,3-difluoro-4-[2-fluoro-4-[2-[4-(4-propylcyclohexyl)phenyl]ethyl]phenyl]benzene
SMILESCCCC1CCC(c2ccc(CCc3ccc(-c4ccc(OCC)c(F)c4F)c(F)c3)cc2)CC1
InChIInChI=1S/C31H35F3O/c1-3-5-21-8-13-24(14-9-21)25-15-10-22(11-16-25)6-7-23-12-17-26(28(32)20-23)27-18-19-29(35-4-2)31(34)30(27)33/h10-12,15-21,24H,3-9,13-14H2,1-2H3
InChIKeyGRLNECJGEAOICT-UHFFFAOYSA-N
MW480.61 g/mol
LogP9.03
Rot. Bonds9

About 1-ethoxy-2,3-difluoro-4-[2-fluoro-4-[2-[4-(4-propylcyclohexyl)phenyl]ethyl]phenyl]benzene

1-ethoxy-2,3-difluoro-4-[2-fluoro-4-[2-[4-(4-propylcyclohexyl)phenyl]ethyl]phenyl]benzene (PubChem CID 154607093) has the molecular formula C31H35F3O and a molecular weight of 480.61 g/mol. Its IUPAC name is 1-ethoxy-2,3-difluoro-4-[2-fluoro-4-[2-[4-(4-propylcyclohexyl)phenyl]ethyl]phenyl]benzene.

Molecular Properties

Compound Name1-ethoxy-2,3-difluoro-4-[2-fluoro-4-[2-[4-(4-propylcyclohexyl)phenyl]ethyl]phenyl]benzene
PubChem CID154607093
Molecular FormulaC31H35F3O
Molecular Weight480.61 g/mol
Exact Mass480.26
IUPAC Name1-ethoxy-2,3-difluoro-4-[2-fluoro-4-[2-[4-(4-propylcyclohexyl)phenyl]ethyl]phenyl]benzene
SMILESCCCC1CCC(c2ccc(CCc3ccc(-c4ccc(OCC)c(F)c4F)c(F)c3)cc2)CC1
InChIInChI=1S/C31H35F3O/c1-3-5-21-8-13-24(14-9-21)25-15-10-22(11-16-25)6-7-23-12-17-26(28(32)20-23)27-18-19-29(35-4-2)31(34)30(27)33/h10-12,15-21,24H,3-9,13-14H2,1-2H3
InChIKeyGRLNECJGEAOICT-UHFFFAOYSA-N
XLogP9.03
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.61
LogP ≤ 59.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

1-[4-(4-butylcyclohexyl)-2-fluorophenyl]-4-ethoxy-2,3-difluorobenzene
CID 59874068
1-ethoxy-2,3-difluoro-4-[4-[4-(4-propylcyclohexyl)phenyl]phenyl]benzene
CID 118965777
1-ethoxy-2,3-difluoro-4-[2-fluoro-4-(4-nonylcyclohexyl)phenyl]benzene
CID 59874071
1-(2,2-difluoroethoxy)-2,3-difluoro-4-[2-fluoro-4-(4-propylcyclohexyl)phenyl]benzene
CID 162516344
1-ethoxy-2,3-difluoro-4-[[4-[4-(4-propylcyclohexyl)phenyl]cyclohexyl]methoxy]benzene
CID 154607154
1-ethoxy-2,3-difluoro-4-[[4-(4-propylphenyl)cyclohexyl]methoxy]benzene
CID 118595885
2,3-difluoro-1-[2-[3-fluoro-4-(trifluoromethoxy)phenyl]ethyl]-4-[4-(4-propylcyclohexyl)phenyl]benzene
CID 118858776
2,3-difluoro-1-[2-fluoro-4-(4-octylcyclohexyl)phenyl]-4-nonoxybenzene
CID 59874121
2-[4-[4-(4-ethoxy-2,3-difluorophenyl)phenyl]cyclohexyl]ethanamine
CID 131994381
2,3-difluoro-1-[2-fluoro-4-[2-[4-[4-[(E)-pent-3-enyl]cyclohexyl]phenyl]ethyl]phenyl]-4-propylbenzene
CID 154607361
3-(difluoromethyl)-1-ethoxy-2-fluoro-4-[4-(4-propylcyclohexyl)phenyl]benzene
CID 23159713
1-ethoxy-2,3-difluoro-4-[4-[4-(3-propylcyclopentyl)cyclohexyl]phenyl]benzene
CID 58555645

Frequently Asked Questions

What is the IUPAC name of 1-ethoxy-2,3-difluoro-4-[2-fluoro-4-[2-[4-(4-propylcyclohexyl)phenyl]ethyl]phenyl]benzene?
The IUPAC name of 1-ethoxy-2,3-difluoro-4-[2-fluoro-4-[2-[4-(4-propylcyclohexyl)phenyl]ethyl]phenyl]benzene (CID 154607093) is 1-ethoxy-2,3-difluoro-4-[2-fluoro-4-[2-[4-(4-propylcyclohexyl)phenyl]ethyl]phenyl]benzene.
What is the SMILES notation for 1-ethoxy-2,3-difluoro-4-[2-fluoro-4-[2-[4-(4-propylcyclohexyl)phenyl]ethyl]phenyl]benzene?
The canonical SMILES for 1-ethoxy-2,3-difluoro-4-[2-fluoro-4-[2-[4-(4-propylcyclohexyl)phenyl]ethyl]phenyl]benzene is CCCC1CCC(c2ccc(CCc3ccc(-c4ccc(OCC)c(F)c4F)c(F)c3)cc2)CC1.
What is the InChIKey of 1-ethoxy-2,3-difluoro-4-[2-fluoro-4-[2-[4-(4-propylcyclohexyl)phenyl]ethyl]phenyl]benzene?
The InChIKey is GRLNECJGEAOICT-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35F3O/c1-3-5-21-8-13-24(14-9-21)25-15-10-22(11-16-25)6-7-23-12-17-26(28(32)20-23)27-18-19-29(35-4-2)31(34)30(27)33/h10-12,15-21,24H,3-9,13-14H2,1-2H3.
What are the key properties of 1-ethoxy-2,3-difluoro-4-[2-fluoro-4-[2-[4-(4-propylcyclohexyl)phenyl]ethyl]phenyl]benzene?
1-ethoxy-2,3-difluoro-4-[2-fluoro-4-[2-[4-(4-propylcyclohexyl)phenyl]ethyl]phenyl]benzene has a molecular weight of 480.61 g/mol, XLogP of 9.03, 9 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethoxy-2,3-difluoro-4-[2-fluoro-4-[2-[4-(4-propylcyclohexyl)phenyl]ethyl]phenyl]benzene is sourced from PubChem (CID 154607093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).