5-[4-[4-[difluoro-[2-fluoro-4-(4-pentylcyclohexyl)phenyl]methoxy]-2-fluorophenyl]-2-fluorophenyl]-2-ethylsulfanyl-1,3-difluorobenzene

C38H37F7OS — CID 59329610

IUPAC5-[4-[4-[difluoro-[2-fluoro-4-(4-pentylcyclohexyl)phenyl]methoxy]-2-fluorophenyl]-2-fluorophenyl]-2-ethylsulfanyl-1,3-difluorobenzene
SMILESCCCCCC1CCC(c2ccc(C(F)(F)Oc3ccc(-c4ccc(-c5cc(F)c(SCC)c(F)c5)c(F)c4)c(F)c3)c(F)c2)CC1
InChIInChI=1S/C38H37F7OS/c1-3-5-6-7-23-8-10-24(11-9-23)25-13-17-31(34(41)18-25)38(44,45)46-28-14-16-29(33(40)22-28)26-12-15-30(32(39)19-26)27-20-35(42)37(47-4-2)36(43)21-27/h12-24H,3-11H2,1-2H3
InChIKeyDYAKVJGVZRDUQU-UHFFFAOYSA-N
MW674.77 g/mol
LogP12.81
Rot. Bonds12

About 5-[4-[4-[difluoro-[2-fluoro-4-(4-pentylcyclohexyl)phenyl]methoxy]-2-fluorophenyl]-2-fluorophenyl]-2-ethylsulfanyl-1,3-difluorobenzene

5-[4-[4-[difluoro-[2-fluoro-4-(4-pentylcyclohexyl)phenyl]methoxy]-2-fluorophenyl]-2-fluorophenyl]-2-ethylsulfanyl-1,3-difluorobenzene (PubChem CID 59329610) has the molecular formula C38H37F7OS and a molecular weight of 674.77 g/mol. Its IUPAC name is 5-[4-[4-[difluoro-[2-fluoro-4-(4-pentylcyclohexyl)phenyl]methoxy]-2-fluorophenyl]-2-fluorophenyl]-2-ethylsulfanyl-1,3-difluorobenzene.

Molecular Properties

Compound Name5-[4-[4-[difluoro-[2-fluoro-4-(4-pentylcyclohexyl)phenyl]methoxy]-2-fluorophenyl]-2-fluorophenyl]-2-ethylsulfanyl-1,3-difluorobenzene
PubChem CID59329610
Molecular FormulaC38H37F7OS
Molecular Weight674.77 g/mol
Exact Mass674.25
IUPAC Name5-[4-[4-[difluoro-[2-fluoro-4-(4-pentylcyclohexyl)phenyl]methoxy]-2-fluorophenyl]-2-fluorophenyl]-2-ethylsulfanyl-1,3-difluorobenzene
SMILESCCCCCC1CCC(c2ccc(C(F)(F)Oc3ccc(-c4ccc(-c5cc(F)c(SCC)c(F)c5)c(F)c4)c(F)c3)c(F)c2)CC1
InChIInChI=1S/C38H37F7OS/c1-3-5-6-7-23-8-10-24(11-9-23)25-13-17-31(34(41)18-25)38(44,45)46-28-14-16-29(33(40)22-28)26-12-15-30(32(39)19-26)27-20-35(42)37(47-4-2)36(43)21-27/h12-24H,3-11H2,1-2H3
InChIKeyDYAKVJGVZRDUQU-UHFFFAOYSA-N
XLogP12.81
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500674.77
LogP ≤ 512.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[4-[4-[difluoro-[2-fluoro-4-(4-pentylcyclohexyl)phenyl]methoxy]-2-fluorophenyl]-2-fluorophenyl]-2-ethylsulfanyl-1,3-difluorobenzene?
The IUPAC name of 5-[4-[4-[difluoro-[2-fluoro-4-(4-pentylcyclohexyl)phenyl]methoxy]-2-fluorophenyl]-2-fluorophenyl]-2-ethylsulfanyl-1,3-difluorobenzene (CID 59329610) is 5-[4-[4-[difluoro-[2-fluoro-4-(4-pentylcyclohexyl)phenyl]methoxy]-2-fluorophenyl]-2-fluorophenyl]-2-ethylsulfanyl-1,3-difluorobenzene.
What is the SMILES notation for 5-[4-[4-[difluoro-[2-fluoro-4-(4-pentylcyclohexyl)phenyl]methoxy]-2-fluorophenyl]-2-fluorophenyl]-2-ethylsulfanyl-1,3-difluorobenzene?
The canonical SMILES for 5-[4-[4-[difluoro-[2-fluoro-4-(4-pentylcyclohexyl)phenyl]methoxy]-2-fluorophenyl]-2-fluorophenyl]-2-ethylsulfanyl-1,3-difluorobenzene is CCCCCC1CCC(c2ccc(C(F)(F)Oc3ccc(-c4ccc(-c5cc(F)c(SCC)c(F)c5)c(F)c4)c(F)c3)c(F)c2)CC1.
What is the InChIKey of 5-[4-[4-[difluoro-[2-fluoro-4-(4-pentylcyclohexyl)phenyl]methoxy]-2-fluorophenyl]-2-fluorophenyl]-2-ethylsulfanyl-1,3-difluorobenzene?
The InChIKey is DYAKVJGVZRDUQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H37F7OS/c1-3-5-6-7-23-8-10-24(11-9-23)25-13-17-31(34(41)18-25)38(44,45)46-28-14-16-29(33(40)22-28)26-12-15-30(32(39)19-26)27-20-35(42)37(47-4-2)36(43)21-27/h12-24H,3-11H2,1-2H3.
What are the key properties of 5-[4-[4-[difluoro-[2-fluoro-4-(4-pentylcyclohexyl)phenyl]methoxy]-2-fluorophenyl]-2-fluorophenyl]-2-ethylsulfanyl-1,3-difluorobenzene?
5-[4-[4-[difluoro-[2-fluoro-4-(4-pentylcyclohexyl)phenyl]methoxy]-2-fluorophenyl]-2-fluorophenyl]-2-ethylsulfanyl-1,3-difluorobenzene has a molecular weight of 674.77 g/mol, XLogP of 12.81, 12 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[4-[difluoro-[2-fluoro-4-(4-pentylcyclohexyl)phenyl]methoxy]-2-fluorophenyl]-2-fluorophenyl]-2-ethylsulfanyl-1,3-difluorobenzene is sourced from PubChem (CID 59329610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).