2-[(4-ethylsulfanyl-3-fluorophenoxy)-difluoromethyl]-1,3-difluoro-5-[2-fluoro-4-[2-fluoro-4-(4-pentylcyclohexyl)phenyl]phenyl]benzene

C38H37F7OS — CID 59329809

IUPAC2-[(4-ethylsulfanyl-3-fluorophenoxy)-difluoromethyl]-1,3-difluoro-5-[2-fluoro-4-[2-fluoro-4-(4-pentylcyclohexyl)phenyl]phenyl]benzene
SMILESCCCCCC1CCC(c2ccc(-c3ccc(-c4cc(F)c(C(F)(F)Oc5ccc(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)25-12-15-29(31(39)18-25)26-13-16-30(32(40)19-26)27-20-34(42)37(35(43)21-27)38(44,45)46-28-14-17-36(47-4-2)33(41)22-28/h12-24H,3-11H2,1-2H3
InChIKeyJLWGTVWKTHPUGK-UHFFFAOYSA-N
MW674.77 g/mol
LogP12.81
Rot. Bonds12

About 2-[(4-ethylsulfanyl-3-fluorophenoxy)-difluoromethyl]-1,3-difluoro-5-[2-fluoro-4-[2-fluoro-4-(4-pentylcyclohexyl)phenyl]phenyl]benzene

2-[(4-ethylsulfanyl-3-fluorophenoxy)-difluoromethyl]-1,3-difluoro-5-[2-fluoro-4-[2-fluoro-4-(4-pentylcyclohexyl)phenyl]phenyl]benzene (PubChem CID 59329809) has the molecular formula C38H37F7OS and a molecular weight of 674.77 g/mol. Its IUPAC name is 2-[(4-ethylsulfanyl-3-fluorophenoxy)-difluoromethyl]-1,3-difluoro-5-[2-fluoro-4-[2-fluoro-4-(4-pentylcyclohexyl)phenyl]phenyl]benzene.

Molecular Properties

Compound Name2-[(4-ethylsulfanyl-3-fluorophenoxy)-difluoromethyl]-1,3-difluoro-5-[2-fluoro-4-[2-fluoro-4-(4-pentylcyclohexyl)phenyl]phenyl]benzene
PubChem CID59329809
Molecular FormulaC38H37F7OS
Molecular Weight674.77 g/mol
Exact Mass674.25
IUPAC Name2-[(4-ethylsulfanyl-3-fluorophenoxy)-difluoromethyl]-1,3-difluoro-5-[2-fluoro-4-[2-fluoro-4-(4-pentylcyclohexyl)phenyl]phenyl]benzene
SMILESCCCCCC1CCC(c2ccc(-c3ccc(-c4cc(F)c(C(F)(F)Oc5ccc(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)25-12-15-29(31(39)18-25)26-13-16-30(32(40)19-26)27-20-34(42)37(35(43)21-27)38(44,45)46-28-14-17-36(47-4-2)33(41)22-28/h12-24H,3-11H2,1-2H3
InChIKeyJLWGTVWKTHPUGK-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 2-[(4-ethylsulfanyl-3-fluorophenoxy)-difluoromethyl]-1,3-difluoro-5-[2-fluoro-4-[2-fluoro-4-(4-pentylcyclohexyl)phenyl]phenyl]benzene?
The IUPAC name of 2-[(4-ethylsulfanyl-3-fluorophenoxy)-difluoromethyl]-1,3-difluoro-5-[2-fluoro-4-[2-fluoro-4-(4-pentylcyclohexyl)phenyl]phenyl]benzene (CID 59329809) is 2-[(4-ethylsulfanyl-3-fluorophenoxy)-difluoromethyl]-1,3-difluoro-5-[2-fluoro-4-[2-fluoro-4-(4-pentylcyclohexyl)phenyl]phenyl]benzene.
What is the SMILES notation for 2-[(4-ethylsulfanyl-3-fluorophenoxy)-difluoromethyl]-1,3-difluoro-5-[2-fluoro-4-[2-fluoro-4-(4-pentylcyclohexyl)phenyl]phenyl]benzene?
The canonical SMILES for 2-[(4-ethylsulfanyl-3-fluorophenoxy)-difluoromethyl]-1,3-difluoro-5-[2-fluoro-4-[2-fluoro-4-(4-pentylcyclohexyl)phenyl]phenyl]benzene is CCCCCC1CCC(c2ccc(-c3ccc(-c4cc(F)c(C(F)(F)Oc5ccc(SCC)c(F)c5)c(F)c4)c(F)c3)c(F)c2)CC1.
What is the InChIKey of 2-[(4-ethylsulfanyl-3-fluorophenoxy)-difluoromethyl]-1,3-difluoro-5-[2-fluoro-4-[2-fluoro-4-(4-pentylcyclohexyl)phenyl]phenyl]benzene?
The InChIKey is JLWGTVWKTHPUGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H37F7OS/c1-3-5-6-7-23-8-10-24(11-9-23)25-12-15-29(31(39)18-25)26-13-16-30(32(40)19-26)27-20-34(42)37(35(43)21-27)38(44,45)46-28-14-17-36(47-4-2)33(41)22-28/h12-24H,3-11H2,1-2H3.
What are the key properties of 2-[(4-ethylsulfanyl-3-fluorophenoxy)-difluoromethyl]-1,3-difluoro-5-[2-fluoro-4-[2-fluoro-4-(4-pentylcyclohexyl)phenyl]phenyl]benzene?
2-[(4-ethylsulfanyl-3-fluorophenoxy)-difluoromethyl]-1,3-difluoro-5-[2-fluoro-4-[2-fluoro-4-(4-pentylcyclohexyl)phenyl]phenyl]benzene 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 2-[(4-ethylsulfanyl-3-fluorophenoxy)-difluoromethyl]-1,3-difluoro-5-[2-fluoro-4-[2-fluoro-4-(4-pentylcyclohexyl)phenyl]phenyl]benzene is sourced from PubChem (CID 59329809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).