[(3R)-1-[3-[3-[3-[[2-chloro-5-[(3,4-difluorophenyl)methoxy]-4-[[(1,3-dihydroxy-2-methylpropan-2-yl)amino]methyl]phenoxy]methyl]-2-methylphenyl]-2-methylphenoxy]propyl]pyrrolidin-3-yl] hypoiodite

C40H46ClF2IN2O6 — CID 129049864

About [(3R)-1-[3-[3-[3-[[2-chloro-5-[(3,4-difluorophenyl)methoxy]-4-[[(1,3-dihydroxy-2-methylpropan-2-yl)amino]methyl]phenoxy]methyl]-2-methylphenyl]-2-methylphenoxy]propyl]pyrrolidin-3-yl] hypoiodite

[(3R)-1-[3-[3-[3-[[2-chloro-5-[(3,4-difluorophenyl)methoxy]-4-[[(1,3-dihydroxy-2-methylpropan-2-yl)amino]methyl]phenoxy]methyl]-2-methylphenyl]-2-methylphenoxy]propyl]pyrrolidin-3-yl] hypoiodite (PubChem CID 129049864) has the molecular formula C40H46ClF2IN2O6 and a molecular weight of 851.17 g/mol. Its IUPAC name is [(3R)-1-[3-[3-[3-[[2-chloro-5-[(3,4-difluorophenyl)methoxy]-4-[[(1,3-dihydroxy-2-methylpropan-2-yl)amino]methyl]phenoxy]methyl]-2-methylphenyl]-2-methylphenoxy]propyl]pyrrolidin-3-yl] hypoiodite.

Molecular Properties

• Compound Name: [(3R)-1-[3-[3-[3-[[2-chloro-5-[(3,4-difluorophenyl)methoxy]-4-[[(1,3-dihydroxy-2-methylpropan-2-yl)amino]methyl]phenoxy]methyl]-2-methylphenyl]-2-methylphenoxy]propyl]pyrrolidin-3-yl] hypoiodite
• PubChem CID: 129049864
• Molecular Formula: C40H46ClF2IN2O6
• Molecular Weight: 851.17 g/mol
• Exact Mass: 850.21
• IUPAC Name: [(3R)-1-[3-[3-[3-[[2-chloro-5-[(3,4-difluorophenyl)methoxy]-4-[[(1,3-dihydroxy-2-methylpropan-2-yl)amino]methyl]phenoxy]methyl]-2-methylphenyl]-2-methylphenoxy]propyl]pyrrolidin-3-yl] hypoiodite
• SMILES: Cc1c(COc2cc(OCc3ccc(F)c(F)c3)c(CNC(C)(CO)CO)cc2Cl)cccc1-c1cccc(OCCCN2CC[C@@H](OI)C2)c1C
• InChI: InChI=1S/C40H46ClF2IN2O6/c1-26-29(7-4-8-32(26)33-9-5-10-37(27(33)2)49-16-6-14-46-15-13-31(21-46)52-44)23-51-39-19-38(50-22-28-11-12-35(42)36(43)17-28)30(18-34(39)41)20-45-40(3,24-47)25-48/h4-5,7-12,17-19,31,45,47-48H,6,13-16,20-25H2,1-3H3/t31-/m1/s1
• InChIKey: MBCLARUUNNUUHR-WJOKGBTCSA-N
• XLogP: 8.10
• TPSA: 92.65 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 18
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	851.17
LogP ≤ 5	8.10
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(3R)-1-[3-[3-[3-[[2-chloro-5-[(3,4-difluorophenyl)methoxy]-4-[[(1,3-dihydroxy-2-methylpropan-2-yl)amino]methyl]phenoxy]methyl]-2-methylphenyl]-2-methylphenoxy]propyl]pyrrolidin-3-yl] hypoiodite?

The IUPAC name of [(3R)-1-[3-[3-[3-[[2-chloro-5-[(3,4-difluorophenyl)methoxy]-4-[[(1,3-dihydroxy-2-methylpropan-2-yl)amino]methyl]phenoxy]methyl]-2-methylphenyl]-2-methylphenoxy]propyl]pyrrolidin-3-yl] hypoiodite (CID 129049864) is [(3R)-1-[3-[3-[3-[[2-chloro-5-[(3,4-difluorophenyl)methoxy]-4-[[(1,3-dihydroxy-2-methylpropan-2-yl)amino]methyl]phenoxy]methyl]-2-methylphenyl]-2-methylphenoxy]propyl]pyrrolidin-3-yl] hypoiodite.

What is the SMILES notation for [(3R)-1-[3-[3-[3-[[2-chloro-5-[(3,4-difluorophenyl)methoxy]-4-[[(1,3-dihydroxy-2-methylpropan-2-yl)amino]methyl]phenoxy]methyl]-2-methylphenyl]-2-methylphenoxy]propyl]pyrrolidin-3-yl] hypoiodite?

The canonical SMILES for [(3R)-1-[3-[3-[3-[[2-chloro-5-[(3,4-difluorophenyl)methoxy]-4-[[(1,3-dihydroxy-2-methylpropan-2-yl)amino]methyl]phenoxy]methyl]-2-methylphenyl]-2-methylphenoxy]propyl]pyrrolidin-3-yl] hypoiodite is Cc1c(COc2cc(OCc3ccc(F)c(F)c3)c(CNC(C)(CO)CO)cc2Cl)cccc1-c1cccc(OCCCN2CC[C@@H](OI)C2)c1C.

What is the InChIKey of [(3R)-1-[3-[3-[3-[[2-chloro-5-[(3,4-difluorophenyl)methoxy]-4-[[(1,3-dihydroxy-2-methylpropan-2-yl)amino]methyl]phenoxy]methyl]-2-methylphenyl]-2-methylphenoxy]propyl]pyrrolidin-3-yl] hypoiodite?

The InChIKey is MBCLARUUNNUUHR-WJOKGBTCSA-N. The full InChI is InChI=1S/C40H46ClF2IN2O6/c1-26-29(7-4-8-32(26)33-9-5-10-37(27(33)2)49-16-6-14-46-15-13-31(21-46)52-44)23-51-39-19-38(50-22-28-11-12-35(42)36(43)17-28)30(18-34(39)41)20-45-40(3,24-47)25-48/h4-5,7-12,17-19,31,45,47-48H,6,13-16,20-25H2,1-3H3/t31-/m1/s1.

What are the key properties of [(3R)-1-[3-[3-[3-[[2-chloro-5-[(3,4-difluorophenyl)methoxy]-4-[[(1,3-dihydroxy-2-methylpropan-2-yl)amino]methyl]phenoxy]methyl]-2-methylphenyl]-2-methylphenoxy]propyl]pyrrolidin-3-yl] hypoiodite?

[(3R)-1-[3-[3-[3-[[2-chloro-5-[(3,4-difluorophenyl)methoxy]-4-[[(1,3-dihydroxy-2-methylpropan-2-yl)amino]methyl]phenoxy]methyl]-2-methylphenyl]-2-methylphenoxy]propyl]pyrrolidin-3-yl] hypoiodite has a molecular weight of 851.17 g/mol, XLogP of 8.10, 18 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R)-1-[3-[3-[3-[[2-chloro-5-[(3,4-difluorophenyl)methoxy]-4-[[(1,3-dihydroxy-2-methylpropan-2-yl)amino]methyl]phenoxy]methyl]-2-methylphenyl]-2-methylphenoxy]propyl]pyrrolidin-3-yl] hypoiodite is sourced from PubChem (CID 129049864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).