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

C40H46ClF2IN2O7 — CID 129049954

About [(3R)-1-[3-[3-[3-[[2-chloro-5-[(3,4-difluorophenyl)methoxy]-4-[[[1,3-dihydroxy-2-(hydroxymethyl)propan-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-(hydroxymethyl)propan-2-yl]amino]methyl]phenoxy]methyl]-2-methylphenyl]-2-methylphenoxy]propyl]pyrrolidin-3-yl] hypoiodite (PubChem CID 129049954) has the molecular formula C40H46ClF2IN2O7 and a molecular weight of 867.17 g/mol. Its IUPAC name is [(3R)-1-[3-[3-[3-[[2-chloro-5-[(3,4-difluorophenyl)methoxy]-4-[[[1,3-dihydroxy-2-(hydroxymethyl)propan-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-(hydroxymethyl)propan-2-yl]amino]methyl]phenoxy]methyl]-2-methylphenyl]-2-methylphenoxy]propyl]pyrrolidin-3-yl] hypoiodite
• PubChem CID: 129049954
• Molecular Formula: C40H46ClF2IN2O7
• Molecular Weight: 867.17 g/mol
• Exact Mass: 866.20
• IUPAC Name: [(3R)-1-[3-[3-[3-[[2-chloro-5-[(3,4-difluorophenyl)methoxy]-4-[[[1,3-dihydroxy-2-(hydroxymethyl)propan-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(CO)(CO)CO)cc2Cl)cccc1-c1cccc(OCCCN2CC[C@@H](OI)C2)c1C
• InChI: InChI=1S/C40H46ClF2IN2O7/c1-26-29(6-3-7-32(26)33-8-4-9-37(27(33)2)50-15-5-13-46-14-12-31(20-46)53-44)22-52-39-18-38(51-21-28-10-11-35(42)36(43)16-28)30(17-34(39)41)19-45-40(23-47,24-48)25-49/h3-4,6-11,16-18,31,45,47-49H,5,12-15,19-25H2,1-2H3/t31-/m1/s1
• InChIKey: SFGFWMBGKCVUES-WJOKGBTCSA-N
• XLogP: 7.08
• TPSA: 112.88 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 19
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	867.17
LogP ≤ 5	7.08
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

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-(hydroxymethyl)propan-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-(hydroxymethyl)propan-2-yl]amino]methyl]phenoxy]methyl]-2-methylphenyl]-2-methylphenoxy]propyl]pyrrolidin-3-yl] hypoiodite (CID 129049954) is [(3R)-1-[3-[3-[3-[[2-chloro-5-[(3,4-difluorophenyl)methoxy]-4-[[[1,3-dihydroxy-2-(hydroxymethyl)propan-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-(hydroxymethyl)propan-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-(hydroxymethyl)propan-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(CO)(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-(hydroxymethyl)propan-2-yl]amino]methyl]phenoxy]methyl]-2-methylphenyl]-2-methylphenoxy]propyl]pyrrolidin-3-yl] hypoiodite?

The InChIKey is SFGFWMBGKCVUES-WJOKGBTCSA-N. The full InChI is InChI=1S/C40H46ClF2IN2O7/c1-26-29(6-3-7-32(26)33-8-4-9-37(27(33)2)50-15-5-13-46-14-12-31(20-46)53-44)22-52-39-18-38(51-21-28-10-11-35(42)36(43)16-28)30(17-34(39)41)19-45-40(23-47,24-48)25-49/h3-4,6-11,16-18,31,45,47-49H,5,12-15,19-25H2,1-2H3/t31-/m1/s1.

What are the key properties of [(3R)-1-[3-[3-[3-[[2-chloro-5-[(3,4-difluorophenyl)methoxy]-4-[[[1,3-dihydroxy-2-(hydroxymethyl)propan-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-(hydroxymethyl)propan-2-yl]amino]methyl]phenoxy]methyl]-2-methylphenyl]-2-methylphenoxy]propyl]pyrrolidin-3-yl] hypoiodite has a molecular weight of 867.17 g/mol, XLogP of 7.08, 19 rotatable bonds, 4 hydrogen bond donors, and 9 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-(hydroxymethyl)propan-2-yl]amino]methyl]phenoxy]methyl]-2-methylphenyl]-2-methylphenoxy]propyl]pyrrolidin-3-yl] hypoiodite is sourced from PubChem (CID 129049954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).