methyl 4-[[4-[(2R)-2-(4-fluorophenyl)-2-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-4-[4-fluoro-3-(trifluoromethyl)phenyl]-4-oxobutyl]phenoxy]methyl]cyclohexane-1-carboxylate

C40H34F10O5 — CID 159722722

About methyl 4-[[4-[(2R)-2-(4-fluorophenyl)-2-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-4-[4-fluoro-3-(trifluoromethyl)phenyl]-4-oxobutyl]phenoxy]methyl]cyclohexane-1-carboxylate

methyl 4-[[4-[(2R)-2-(4-fluorophenyl)-2-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-4-[4-fluoro-3-(trifluoromethyl)phenyl]-4-oxobutyl]phenoxy]methyl]cyclohexane-1-carboxylate (PubChem CID 159722722) has the molecular formula C40H34F10O5 and a molecular weight of 784.69 g/mol. Its IUPAC name is methyl 4-[[4-[(2R)-2-(4-fluorophenyl)-2-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-4-[4-fluoro-3-(trifluoromethyl)phenyl]-4-oxobutyl]phenoxy]methyl]cyclohexane-1-carboxylate.

Molecular Properties

• Compound Name: methyl 4-[[4-[(2R)-2-(4-fluorophenyl)-2-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-4-[4-fluoro-3-(trifluoromethyl)phenyl]-4-oxobutyl]phenoxy]methyl]cyclohexane-1-carboxylate
• PubChem CID: 159722722
• Molecular Formula: C40H34F10O5
• Molecular Weight: 784.69 g/mol
• Exact Mass: 784.22
• IUPAC Name: methyl 4-[[4-[(2R)-2-(4-fluorophenyl)-2-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-4-[4-fluoro-3-(trifluoromethyl)phenyl]-4-oxobutyl]phenoxy]methyl]cyclohexane-1-carboxylate
• SMILES: COC(=O)C1CCC(COc2ccc(C[C@@](CC(=O)c3ccc(F)c(C(F)(F)F)c3)(c3ccc(F)cc3)c3cc(F)cc(OC(F)(F)C(F)F)c3)cc2)CC1
• InChI: InChI=1S/C40H34F10O5/c1-53-36(52)25-6-2-24(3-7-25)22-54-31-13-4-23(5-14-31)20-38(27-9-11-29(41)12-10-27,21-35(51)26-8-15-34(43)33(16-26)39(46,47)48)28-17-30(42)19-32(18-28)55-40(49,50)37(44)45/h4-5,8-19,24-25,37H,2-3,6-7,20-22H2,1H3/t24?,25?,38-/m1/s1
• InChIKey: KBDMAVSZLOLTPP-YOZOGKLWSA-N
• XLogP: 10.52
• TPSA: 61.83 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 14
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	784.69
LogP ≤ 5	10.52
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[4-[(2R)-2-(4-fluorophenyl)-2-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-4-[4-fluoro-3-(trifluoromethyl)phenyl]-4-oxobutyl]phenoxy]methyl]cyclohexane-1-carboxylate?

The IUPAC name of methyl 4-[[4-[(2R)-2-(4-fluorophenyl)-2-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-4-[4-fluoro-3-(trifluoromethyl)phenyl]-4-oxobutyl]phenoxy]methyl]cyclohexane-1-carboxylate (CID 159722722) is methyl 4-[[4-[(2R)-2-(4-fluorophenyl)-2-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-4-[4-fluoro-3-(trifluoromethyl)phenyl]-4-oxobutyl]phenoxy]methyl]cyclohexane-1-carboxylate.

What is the SMILES notation for methyl 4-[[4-[(2R)-2-(4-fluorophenyl)-2-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-4-[4-fluoro-3-(trifluoromethyl)phenyl]-4-oxobutyl]phenoxy]methyl]cyclohexane-1-carboxylate?

The canonical SMILES for methyl 4-[[4-[(2R)-2-(4-fluorophenyl)-2-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-4-[4-fluoro-3-(trifluoromethyl)phenyl]-4-oxobutyl]phenoxy]methyl]cyclohexane-1-carboxylate is COC(=O)C1CCC(COc2ccc(C[C@@](CC(=O)c3ccc(F)c(C(F)(F)F)c3)(c3ccc(F)cc3)c3cc(F)cc(OC(F)(F)C(F)F)c3)cc2)CC1.

What is the InChIKey of methyl 4-[[4-[(2R)-2-(4-fluorophenyl)-2-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-4-[4-fluoro-3-(trifluoromethyl)phenyl]-4-oxobutyl]phenoxy]methyl]cyclohexane-1-carboxylate?

The InChIKey is KBDMAVSZLOLTPP-YOZOGKLWSA-N. The full InChI is InChI=1S/C40H34F10O5/c1-53-36(52)25-6-2-24(3-7-25)22-54-31-13-4-23(5-14-31)20-38(27-9-11-29(41)12-10-27,21-35(51)26-8-15-34(43)33(16-26)39(46,47)48)28-17-30(42)19-32(18-28)55-40(49,50)37(44)45/h4-5,8-19,24-25,37H,2-3,6-7,20-22H2,1H3/t24?,25?,38-/m1/s1.

What are the key properties of methyl 4-[[4-[(2R)-2-(4-fluorophenyl)-2-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-4-[4-fluoro-3-(trifluoromethyl)phenyl]-4-oxobutyl]phenoxy]methyl]cyclohexane-1-carboxylate?

methyl 4-[[4-[(2R)-2-(4-fluorophenyl)-2-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-4-[4-fluoro-3-(trifluoromethyl)phenyl]-4-oxobutyl]phenoxy]methyl]cyclohexane-1-carboxylate has a molecular weight of 784.69 g/mol, XLogP of 10.52, 14 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[[4-[(2R)-2-(4-fluorophenyl)-2-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-4-[4-fluoro-3-(trifluoromethyl)phenyl]-4-oxobutyl]phenoxy]methyl]cyclohexane-1-carboxylate is sourced from PubChem (CID 159722722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).