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

C39H44ClF2IN2O6 — CID 129049751

About [(3R)-1-[3-[3-[3-[[2-chloro-5-[(3,4-difluorophenyl)methoxy]-4-[(1,3-dihydroxypropan-2-ylamino)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-dihydroxypropan-2-ylamino)methyl]phenoxy]methyl]-2-methylphenyl]-2-methylphenoxy]propyl]pyrrolidin-3-yl] hypoiodite (PubChem CID 129049751) has the molecular formula C39H44ClF2IN2O6 and a molecular weight of 837.14 g/mol. Its IUPAC name is [(3R)-1-[3-[3-[3-[[2-chloro-5-[(3,4-difluorophenyl)methoxy]-4-[(1,3-dihydroxypropan-2-ylamino)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-dihydroxypropan-2-ylamino)methyl]phenoxy]methyl]-2-methylphenyl]-2-methylphenoxy]propyl]pyrrolidin-3-yl] hypoiodite
• PubChem CID: 129049751
• Molecular Formula: C39H44ClF2IN2O6
• Molecular Weight: 837.14 g/mol
• Exact Mass: 836.19
• IUPAC Name: [(3R)-1-[3-[3-[3-[[2-chloro-5-[(3,4-difluorophenyl)methoxy]-4-[(1,3-dihydroxypropan-2-ylamino)methyl]phenoxy]methyl]-2-methylphenyl]-2-methylphenoxy]propyl]pyrrolidin-3-yl] hypoiodite
• SMILES: Cc1c(COc2cc(OCc3ccc(F)c(F)c3)c(CNC(CO)CO)cc2Cl)cccc1-c1cccc(OCCCN2CC[C@@H](OI)C2)c1C
• InChI: InChI=1S/C39H44ClF2IN2O6/c1-25-28(6-3-7-32(25)33-8-4-9-37(26(33)2)48-15-5-13-45-14-12-31(20-45)51-43)24-50-39-18-38(49-23-27-10-11-35(41)36(42)16-27)29(17-34(39)40)19-44-30(21-46)22-47/h3-4,6-11,16-18,30-31,44,46-47H,5,12-15,19-24H2,1-2H3/t31-/m1/s1
• InChIKey: RBCXURGCMMTDMK-WJOKGBTCSA-N
• XLogP: 7.71
• TPSA: 92.65 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 18
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	837.14
LogP ≤ 5	7.71
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-dihydroxypropan-2-ylamino)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-dihydroxypropan-2-ylamino)methyl]phenoxy]methyl]-2-methylphenyl]-2-methylphenoxy]propyl]pyrrolidin-3-yl] hypoiodite (CID 129049751) is [(3R)-1-[3-[3-[3-[[2-chloro-5-[(3,4-difluorophenyl)methoxy]-4-[(1,3-dihydroxypropan-2-ylamino)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-dihydroxypropan-2-ylamino)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-dihydroxypropan-2-ylamino)methyl]phenoxy]methyl]-2-methylphenyl]-2-methylphenoxy]propyl]pyrrolidin-3-yl] hypoiodite is Cc1c(COc2cc(OCc3ccc(F)c(F)c3)c(CNC(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-dihydroxypropan-2-ylamino)methyl]phenoxy]methyl]-2-methylphenyl]-2-methylphenoxy]propyl]pyrrolidin-3-yl] hypoiodite?

The InChIKey is RBCXURGCMMTDMK-WJOKGBTCSA-N. The full InChI is InChI=1S/C39H44ClF2IN2O6/c1-25-28(6-3-7-32(25)33-8-4-9-37(26(33)2)48-15-5-13-45-14-12-31(20-45)51-43)24-50-39-18-38(49-23-27-10-11-35(41)36(42)16-27)29(17-34(39)40)19-44-30(21-46)22-47/h3-4,6-11,16-18,30-31,44,46-47H,5,12-15,19-24H2,1-2H3/t31-/m1/s1.

What are the key properties of [(3R)-1-[3-[3-[3-[[2-chloro-5-[(3,4-difluorophenyl)methoxy]-4-[(1,3-dihydroxypropan-2-ylamino)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-dihydroxypropan-2-ylamino)methyl]phenoxy]methyl]-2-methylphenyl]-2-methylphenoxy]propyl]pyrrolidin-3-yl] hypoiodite has a molecular weight of 837.14 g/mol, XLogP of 7.71, 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-dihydroxypropan-2-ylamino)methyl]phenoxy]methyl]-2-methylphenyl]-2-methylphenoxy]propyl]pyrrolidin-3-yl] hypoiodite is sourced from PubChem (CID 129049751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).