2-[[5-chloro-4-[[2-chloro-3-[2-chloro-3-[3-[(3R)-3-hydroxypyrrolidin-1-yl]propoxy]phenyl]phenyl]methoxy]-2-propoxyphenyl]methylamino]-2-methylpropane-1,3-diol

C34H43Cl3N2O6 — CID 129037099

About 2-[[5-chloro-4-[[2-chloro-3-[2-chloro-3-[3-[(3R)-3-hydroxypyrrolidin-1-yl]propoxy]phenyl]phenyl]methoxy]-2-propoxyphenyl]methylamino]-2-methylpropane-1,3-diol

2-[[5-chloro-4-[[2-chloro-3-[2-chloro-3-[3-[(3R)-3-hydroxypyrrolidin-1-yl]propoxy]phenyl]phenyl]methoxy]-2-propoxyphenyl]methylamino]-2-methylpropane-1,3-diol (PubChem CID 129037099) has the molecular formula C34H43Cl3N2O6 and a molecular weight of 682.09 g/mol. Its IUPAC name is 2-[[5-chloro-4-[[2-chloro-3-[2-chloro-3-[3-[(3R)-3-hydroxypyrrolidin-1-yl]propoxy]phenyl]phenyl]methoxy]-2-propoxyphenyl]methylamino]-2-methylpropane-1,3-diol.

Molecular Properties

• Compound Name: 2-[[5-chloro-4-[[2-chloro-3-[2-chloro-3-[3-[(3R)-3-hydroxypyrrolidin-1-yl]propoxy]phenyl]phenyl]methoxy]-2-propoxyphenyl]methylamino]-2-methylpropane-1,3-diol
• PubChem CID: 129037099
• Molecular Formula: C34H43Cl3N2O6
• Molecular Weight: 682.09 g/mol
• Exact Mass: 680.22
• IUPAC Name: 2-[[5-chloro-4-[[2-chloro-3-[2-chloro-3-[3-[(3R)-3-hydroxypyrrolidin-1-yl]propoxy]phenyl]phenyl]methoxy]-2-propoxyphenyl]methylamino]-2-methylpropane-1,3-diol
• SMILES: CCCOc1cc(OCc2cccc(-c3cccc(OCCCN4CC[C@@H](O)C4)c3Cl)c2Cl)c(Cl)cc1CNC(C)(CO)CO
• InChI: InChI=1S/C34H43Cl3N2O6/c1-3-14-43-30-17-31(28(35)16-24(30)18-38-34(2,21-40)22-41)45-20-23-7-4-8-26(32(23)36)27-9-5-10-29(33(27)37)44-15-6-12-39-13-11-25(42)19-39/h4-5,7-10,16-17,25,38,40-42H,3,6,11-15,18-22H2,1-2H3/t25-/m1/s1
• InChIKey: YZSXRIMOGGSCKT-RUZDIDTESA-N
• XLogP: 6.35
• TPSA: 103.65 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 17
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	682.09
LogP ≤ 5	6.35
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[5-chloro-4-[[2-chloro-3-[2-chloro-3-[3-[(3R)-3-hydroxypyrrolidin-1-yl]propoxy]phenyl]phenyl]methoxy]-2-propoxyphenyl]methylamino]-2-methylpropane-1,3-diol?

The IUPAC name of 2-[[5-chloro-4-[[2-chloro-3-[2-chloro-3-[3-[(3R)-3-hydroxypyrrolidin-1-yl]propoxy]phenyl]phenyl]methoxy]-2-propoxyphenyl]methylamino]-2-methylpropane-1,3-diol (CID 129037099) is 2-[[5-chloro-4-[[2-chloro-3-[2-chloro-3-[3-[(3R)-3-hydroxypyrrolidin-1-yl]propoxy]phenyl]phenyl]methoxy]-2-propoxyphenyl]methylamino]-2-methylpropane-1,3-diol.

What is the SMILES notation for 2-[[5-chloro-4-[[2-chloro-3-[2-chloro-3-[3-[(3R)-3-hydroxypyrrolidin-1-yl]propoxy]phenyl]phenyl]methoxy]-2-propoxyphenyl]methylamino]-2-methylpropane-1,3-diol?

The canonical SMILES for 2-[[5-chloro-4-[[2-chloro-3-[2-chloro-3-[3-[(3R)-3-hydroxypyrrolidin-1-yl]propoxy]phenyl]phenyl]methoxy]-2-propoxyphenyl]methylamino]-2-methylpropane-1,3-diol is CCCOc1cc(OCc2cccc(-c3cccc(OCCCN4CC[C@@H](O)C4)c3Cl)c2Cl)c(Cl)cc1CNC(C)(CO)CO.

What is the InChIKey of 2-[[5-chloro-4-[[2-chloro-3-[2-chloro-3-[3-[(3R)-3-hydroxypyrrolidin-1-yl]propoxy]phenyl]phenyl]methoxy]-2-propoxyphenyl]methylamino]-2-methylpropane-1,3-diol?

The InChIKey is YZSXRIMOGGSCKT-RUZDIDTESA-N. The full InChI is InChI=1S/C34H43Cl3N2O6/c1-3-14-43-30-17-31(28(35)16-24(30)18-38-34(2,21-40)22-41)45-20-23-7-4-8-26(32(23)36)27-9-5-10-29(33(27)37)44-15-6-12-39-13-11-25(42)19-39/h4-5,7-10,16-17,25,38,40-42H,3,6,11-15,18-22H2,1-2H3/t25-/m1/s1.

What are the key properties of 2-[[5-chloro-4-[[2-chloro-3-[2-chloro-3-[3-[(3R)-3-hydroxypyrrolidin-1-yl]propoxy]phenyl]phenyl]methoxy]-2-propoxyphenyl]methylamino]-2-methylpropane-1,3-diol?

2-[[5-chloro-4-[[2-chloro-3-[2-chloro-3-[3-[(3R)-3-hydroxypyrrolidin-1-yl]propoxy]phenyl]phenyl]methoxy]-2-propoxyphenyl]methylamino]-2-methylpropane-1,3-diol has a molecular weight of 682.09 g/mol, XLogP of 6.35, 17 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[5-chloro-4-[[2-chloro-3-[2-chloro-3-[3-[(3R)-3-hydroxypyrrolidin-1-yl]propoxy]phenyl]phenyl]methoxy]-2-propoxyphenyl]methylamino]-2-methylpropane-1,3-diol is sourced from PubChem (CID 129037099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).