2,3-difluoro-1-[4-[3-fluoro-4-[4-(4-propylcyclohexyl)cyclohexyl]phenyl]phenyl]-4-propoxybenzene

C36H43F3O — CID 67737810

IUPAC2,3-difluoro-1-[4-[3-fluoro-4-[4-(4-propylcyclohexyl)cyclohexyl]phenyl]phenyl]-4-propoxybenzene
SMILESCCCOc1ccc(-c2ccc(-c3ccc(C4CCC(C5CCC(CCC)CC5)CC4)c(F)c3)cc2)c(F)c1F
InChIInChI=1S/C36H43F3O/c1-3-5-24-6-8-25(9-7-24)26-10-14-28(15-11-26)31-19-18-30(23-33(31)37)27-12-16-29(17-13-27)32-20-21-34(40-22-4-2)36(39)35(32)38/h12-13,16-21,23-26,28H,3-11,14-15,22H2,1-2H3
InChIKeyHKFISSKFVXRFDA-UHFFFAOYSA-N
MW548.73 g/mol
LogP11.11
Rot. Bonds9

About 2,3-difluoro-1-[4-[3-fluoro-4-[4-(4-propylcyclohexyl)cyclohexyl]phenyl]phenyl]-4-propoxybenzene

2,3-difluoro-1-[4-[3-fluoro-4-[4-(4-propylcyclohexyl)cyclohexyl]phenyl]phenyl]-4-propoxybenzene (PubChem CID 67737810) has the molecular formula C36H43F3O and a molecular weight of 548.73 g/mol. Its IUPAC name is 2,3-difluoro-1-[4-[3-fluoro-4-[4-(4-propylcyclohexyl)cyclohexyl]phenyl]phenyl]-4-propoxybenzene.

Molecular Properties

Compound Name2,3-difluoro-1-[4-[3-fluoro-4-[4-(4-propylcyclohexyl)cyclohexyl]phenyl]phenyl]-4-propoxybenzene
PubChem CID67737810
Molecular FormulaC36H43F3O
Molecular Weight548.73 g/mol
Exact Mass548.33
IUPAC Name2,3-difluoro-1-[4-[3-fluoro-4-[4-(4-propylcyclohexyl)cyclohexyl]phenyl]phenyl]-4-propoxybenzene
SMILESCCCOc1ccc(-c2ccc(-c3ccc(C4CCC(C5CCC(CCC)CC5)CC4)c(F)c3)cc2)c(F)c1F
InChIInChI=1S/C36H43F3O/c1-3-5-24-6-8-25(9-7-24)26-10-14-28(15-11-26)31-19-18-30(23-33(31)37)27-12-16-29(17-13-27)32-20-21-34(40-22-4-2)36(39)35(32)38/h12-13,16-21,23-26,28H,3-11,14-15,22H2,1-2H3
InChIKeyHKFISSKFVXRFDA-UHFFFAOYSA-N
XLogP11.11
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.73
LogP ≤ 511.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

2,3-difluoro-1-[4-[3-fluoro-4-(4-propylcyclohexyl)phenyl]phenyl]-4-octoxybenzene
CID 67730257
1-butoxy-2,3-difluoro-4-[4-[3-fluoro-4-[4-(4-heptylcyclohexyl)cyclohexyl]phenyl]phenyl]benzene
CID 67737929
2,3-difluoro-1-[4-[3-fluoro-4-[4-(4-heptylcyclohexyl)cyclohexyl]phenyl]phenyl]-4-nonoxybenzene
CID 67737967
1-[4-[4-(4-but-3-enylcyclohexyl)-3-fluorophenyl]phenyl]-2,3-difluoro-4-propoxybenzene
CID 67730547
1-[4-[4-[4-(4-ethenylcyclohexyl)cyclohexyl]-3-fluorophenyl]phenyl]-2,3-difluoro-4-propoxybenzene
CID 67737891
2,3-difluoro-1-[4-[3-fluoro-4-(4-propylcyclohexyl)phenyl]phenyl]-4-prop-2-enoxybenzene
CID 67730219
1-[4-(2,3-difluoro-4-octoxyphenyl)phenyl]-2,3-difluoro-4-[4-(4-propylcyclohexyl)cyclohexyl]benzene
CID 67738142
1-[4-(2,3-difluoro-4-heptoxyphenyl)phenyl]-2,3-difluoro-4-[4-(4-propylcyclohexyl)cyclohexyl]benzene
CID 67738139
1-[4-[4-(4-ethenylcyclohexyl)-3-fluorophenyl]phenyl]-2,3-difluoro-4-propoxybenzene
CID 67730403
1-[4-(4-but-3-enylcyclohexyl)cyclohexyl]-4-[4-(2,3-difluoro-4-propoxyphenyl)phenyl]-2,3-difluorobenzene
CID 67738483
2,3-difluoro-1-[4-[3-fluoro-4-[4-(4-heptylcyclohexyl)cyclohexyl]phenyl]phenyl]-4-prop-2-enoxybenzene
CID 67737935
2,3-difluoro-1-[3-fluoro-4-(4-methylcyclohexyl)phenyl]-4-propoxybenzene
CID 59874030

Frequently Asked Questions

What is the IUPAC name of 2,3-difluoro-1-[4-[3-fluoro-4-[4-(4-propylcyclohexyl)cyclohexyl]phenyl]phenyl]-4-propoxybenzene?
The IUPAC name of 2,3-difluoro-1-[4-[3-fluoro-4-[4-(4-propylcyclohexyl)cyclohexyl]phenyl]phenyl]-4-propoxybenzene (CID 67737810) is 2,3-difluoro-1-[4-[3-fluoro-4-[4-(4-propylcyclohexyl)cyclohexyl]phenyl]phenyl]-4-propoxybenzene.
What is the SMILES notation for 2,3-difluoro-1-[4-[3-fluoro-4-[4-(4-propylcyclohexyl)cyclohexyl]phenyl]phenyl]-4-propoxybenzene?
The canonical SMILES for 2,3-difluoro-1-[4-[3-fluoro-4-[4-(4-propylcyclohexyl)cyclohexyl]phenyl]phenyl]-4-propoxybenzene is CCCOc1ccc(-c2ccc(-c3ccc(C4CCC(C5CCC(CCC)CC5)CC4)c(F)c3)cc2)c(F)c1F.
What is the InChIKey of 2,3-difluoro-1-[4-[3-fluoro-4-[4-(4-propylcyclohexyl)cyclohexyl]phenyl]phenyl]-4-propoxybenzene?
The InChIKey is HKFISSKFVXRFDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H43F3O/c1-3-5-24-6-8-25(9-7-24)26-10-14-28(15-11-26)31-19-18-30(23-33(31)37)27-12-16-29(17-13-27)32-20-21-34(40-22-4-2)36(39)35(32)38/h12-13,16-21,23-26,28H,3-11,14-15,22H2,1-2H3.
What are the key properties of 2,3-difluoro-1-[4-[3-fluoro-4-[4-(4-propylcyclohexyl)cyclohexyl]phenyl]phenyl]-4-propoxybenzene?
2,3-difluoro-1-[4-[3-fluoro-4-[4-(4-propylcyclohexyl)cyclohexyl]phenyl]phenyl]-4-propoxybenzene has a molecular weight of 548.73 g/mol, XLogP of 11.11, 9 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-difluoro-1-[4-[3-fluoro-4-[4-(4-propylcyclohexyl)cyclohexyl]phenyl]phenyl]-4-propoxybenzene is sourced from PubChem (CID 67737810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).