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

C38H43F7OS — CID 59327900

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

2-[(4-ethylsulfanyl-3,5-difluorophenoxy)-difluoromethyl]-1,3-difluoro-5-[2-fluoro-4-[4-(4-pentylcyclohexyl)cyclohexyl]phenyl]benzene (PubChem CID 59327900) has the molecular formula C38H43F7OS and a molecular weight of 680.81 g/mol. Its IUPAC name is 2-[(4-ethylsulfanyl-3,5-difluorophenoxy)-difluoromethyl]-1,3-difluoro-5-[2-fluoro-4-[4-(4-pentylcyclohexyl)cyclohexyl]phenyl]benzene.

Molecular Properties

• Compound Name: 2-[(4-ethylsulfanyl-3,5-difluorophenoxy)-difluoromethyl]-1,3-difluoro-5-[2-fluoro-4-[4-(4-pentylcyclohexyl)cyclohexyl]phenyl]benzene
• PubChem CID: 59327900
• Molecular Formula: C38H43F7OS
• Molecular Weight: 680.81 g/mol
• Exact Mass: 680.29
• IUPAC Name: 2-[(4-ethylsulfanyl-3,5-difluorophenoxy)-difluoromethyl]-1,3-difluoro-5-[2-fluoro-4-[4-(4-pentylcyclohexyl)cyclohexyl]phenyl]benzene
• SMILES: CCCCCC1CCC(C2CCC(c3ccc(-c4cc(F)c(C(F)(F)Oc5cc(F)c(SCC)c(F)c5)c(F)c4)c(F)c3)CC2)CC1
• InChI: InChI=1S/C38H43F7OS/c1-3-5-6-7-23-8-10-24(11-9-23)25-12-14-26(15-13-25)27-16-17-30(31(39)18-27)28-19-32(40)36(33(41)20-28)38(44,45)46-29-21-34(42)37(47-4-2)35(43)22-29/h16-26H,3-15H2,1-2H3
• InChIKey: QKZWCJUTJYHUDT-UHFFFAOYSA-N
• XLogP: 12.95
• TPSA: 9.23 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 12
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	680.81
LogP ≤ 5	12.95
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[(4-ethylsulfanyl-3,5-difluorophenoxy)-difluoromethyl]-1,3-difluoro-5-[2-fluoro-4-[4-(4-pentylcyclohexyl)cyclohexyl]phenyl]benzene?

The IUPAC name of 2-[(4-ethylsulfanyl-3,5-difluorophenoxy)-difluoromethyl]-1,3-difluoro-5-[2-fluoro-4-[4-(4-pentylcyclohexyl)cyclohexyl]phenyl]benzene (CID 59327900) is 2-[(4-ethylsulfanyl-3,5-difluorophenoxy)-difluoromethyl]-1,3-difluoro-5-[2-fluoro-4-[4-(4-pentylcyclohexyl)cyclohexyl]phenyl]benzene.

What is the SMILES notation for 2-[(4-ethylsulfanyl-3,5-difluorophenoxy)-difluoromethyl]-1,3-difluoro-5-[2-fluoro-4-[4-(4-pentylcyclohexyl)cyclohexyl]phenyl]benzene?

The canonical SMILES for 2-[(4-ethylsulfanyl-3,5-difluorophenoxy)-difluoromethyl]-1,3-difluoro-5-[2-fluoro-4-[4-(4-pentylcyclohexyl)cyclohexyl]phenyl]benzene is CCCCCC1CCC(C2CCC(c3ccc(-c4cc(F)c(C(F)(F)Oc5cc(F)c(SCC)c(F)c5)c(F)c4)c(F)c3)CC2)CC1.

What is the InChIKey of 2-[(4-ethylsulfanyl-3,5-difluorophenoxy)-difluoromethyl]-1,3-difluoro-5-[2-fluoro-4-[4-(4-pentylcyclohexyl)cyclohexyl]phenyl]benzene?

The InChIKey is QKZWCJUTJYHUDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H43F7OS/c1-3-5-6-7-23-8-10-24(11-9-23)25-12-14-26(15-13-25)27-16-17-30(31(39)18-27)28-19-32(40)36(33(41)20-28)38(44,45)46-29-21-34(42)37(47-4-2)35(43)22-29/h16-26H,3-15H2,1-2H3.

What are the key properties of 2-[(4-ethylsulfanyl-3,5-difluorophenoxy)-difluoromethyl]-1,3-difluoro-5-[2-fluoro-4-[4-(4-pentylcyclohexyl)cyclohexyl]phenyl]benzene?

2-[(4-ethylsulfanyl-3,5-difluorophenoxy)-difluoromethyl]-1,3-difluoro-5-[2-fluoro-4-[4-(4-pentylcyclohexyl)cyclohexyl]phenyl]benzene has a molecular weight of 680.81 g/mol, XLogP of 12.95, 12 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(4-ethylsulfanyl-3,5-difluorophenoxy)-difluoromethyl]-1,3-difluoro-5-[2-fluoro-4-[4-(4-pentylcyclohexyl)cyclohexyl]phenyl]benzene is sourced from PubChem (CID 59327900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).