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

C38H43F7O — CID 59328668

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

2-[(4-ethyl-3,5-difluorophenoxy)-difluoromethyl]-1,3-difluoro-5-[2-fluoro-4-[4-(4-pentylcyclohexyl)cyclohexyl]phenyl]benzene (PubChem CID 59328668) has the molecular formula C38H43F7O and a molecular weight of 648.75 g/mol. Its IUPAC name is 2-[(4-ethyl-3,5-difluorophenoxy)-difluoromethyl]-1,3-difluoro-5-[2-fluoro-4-[4-(4-pentylcyclohexyl)cyclohexyl]phenyl]benzene.

Molecular Properties

• Compound Name: 2-[(4-ethyl-3,5-difluorophenoxy)-difluoromethyl]-1,3-difluoro-5-[2-fluoro-4-[4-(4-pentylcyclohexyl)cyclohexyl]phenyl]benzene
• PubChem CID: 59328668
• Molecular Formula: C38H43F7O
• Molecular Weight: 648.75 g/mol
• Exact Mass: 648.32
• IUPAC Name: 2-[(4-ethyl-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(CC)c(F)c5)c(F)c4)c(F)c3)CC2)CC1
• InChI: InChI=1S/C38H43F7O/c1-3-5-6-7-23-8-10-24(11-9-23)25-12-14-26(15-13-25)27-16-17-31(32(39)18-27)28-19-35(42)37(36(43)20-28)38(44,45)46-29-21-33(40)30(4-2)34(41)22-29/h16-26H,3-15H2,1-2H3
• InChIKey: GMQOZEKDDCICPD-UHFFFAOYSA-N
• XLogP: 12.40
• TPSA: 9.23 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 11
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	648.75
LogP ≤ 5	12.40
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 2-[(4-ethyl-3,5-difluorophenoxy)-difluoromethyl]-1,3-difluoro-5-[2-fluoro-4-[4-(4-pentylcyclohexyl)cyclohexyl]phenyl]benzene (CID 59328668) is 2-[(4-ethyl-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-ethyl-3,5-difluorophenoxy)-difluoromethyl]-1,3-difluoro-5-[2-fluoro-4-[4-(4-pentylcyclohexyl)cyclohexyl]phenyl]benzene?

The canonical SMILES for 2-[(4-ethyl-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(CC)c(F)c5)c(F)c4)c(F)c3)CC2)CC1.

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

The InChIKey is GMQOZEKDDCICPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H43F7O/c1-3-5-6-7-23-8-10-24(11-9-23)25-12-14-26(15-13-25)27-16-17-31(32(39)18-27)28-19-35(42)37(36(43)20-28)38(44,45)46-29-21-33(40)30(4-2)34(41)22-29/h16-26H,3-15H2,1-2H3.

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

2-[(4-ethyl-3,5-difluorophenoxy)-difluoromethyl]-1,3-difluoro-5-[2-fluoro-4-[4-(4-pentylcyclohexyl)cyclohexyl]phenyl]benzene has a molecular weight of 648.75 g/mol, XLogP of 12.40, 11 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(4-ethyl-3,5-difluorophenoxy)-difluoromethyl]-1,3-difluoro-5-[2-fluoro-4-[4-(4-pentylcyclohexyl)cyclohexyl]phenyl]benzene is sourced from PubChem (CID 59328668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).