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

C40H47ClF2N2O6 — CID 129020895

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

2-[[5-chloro-2-[(3,5-difluorophenyl)methoxy]-4-[[3-[3-[3-(3-hydroxypyrrolidin-1-yl)propoxy]-2-methylphenyl]-2-methylphenyl]methoxy]phenyl]methylamino]-2-methylpropane-1,3-diol (PubChem CID 129020895) has the molecular formula C40H47ClF2N2O6 and a molecular weight of 725.27 g/mol. Its IUPAC name is 2-[[5-chloro-2-[(3,5-difluorophenyl)methoxy]-4-[[3-[3-[3-(3-hydroxypyrrolidin-1-yl)propoxy]-2-methylphenyl]-2-methylphenyl]methoxy]phenyl]methylamino]-2-methylpropane-1,3-diol.

Molecular Properties

• Compound Name: 2-[[5-chloro-2-[(3,5-difluorophenyl)methoxy]-4-[[3-[3-[3-(3-hydroxypyrrolidin-1-yl)propoxy]-2-methylphenyl]-2-methylphenyl]methoxy]phenyl]methylamino]-2-methylpropane-1,3-diol
• PubChem CID: 129020895
• Molecular Formula: C40H47ClF2N2O6
• Molecular Weight: 725.27 g/mol
• Exact Mass: 724.31
• IUPAC Name: 2-[[5-chloro-2-[(3,5-difluorophenyl)methoxy]-4-[[3-[3-[3-(3-hydroxypyrrolidin-1-yl)propoxy]-2-methylphenyl]-2-methylphenyl]methoxy]phenyl]methylamino]-2-methylpropane-1,3-diol
• SMILES: Cc1c(COc2cc(OCc3cc(F)cc(F)c3)c(CNC(C)(CO)CO)cc2Cl)cccc1-c1cccc(OCCCN2CCC(O)C2)c1C
• InChI: InChI=1S/C40H47ClF2N2O6/c1-26-29(7-4-8-34(26)35-9-5-10-37(27(35)2)49-14-6-12-45-13-11-33(48)21-45)23-51-39-19-38(50-22-28-15-31(42)18-32(43)16-28)30(17-36(39)41)20-44-40(3,24-46)25-47/h4-5,7-10,15-19,33,44,46-48H,6,11-14,20-25H2,1-3H3
• InChIKey: SZURWGIWMWPXFK-UHFFFAOYSA-N
• XLogP: 6.73
• TPSA: 103.65 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 17
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	725.27
LogP ≤ 5	6.73
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-2-[(3,5-difluorophenyl)methoxy]-4-[[3-[3-[3-(3-hydroxypyrrolidin-1-yl)propoxy]-2-methylphenyl]-2-methylphenyl]methoxy]phenyl]methylamino]-2-methylpropane-1,3-diol?

The IUPAC name of 2-[[5-chloro-2-[(3,5-difluorophenyl)methoxy]-4-[[3-[3-[3-(3-hydroxypyrrolidin-1-yl)propoxy]-2-methylphenyl]-2-methylphenyl]methoxy]phenyl]methylamino]-2-methylpropane-1,3-diol (CID 129020895) is 2-[[5-chloro-2-[(3,5-difluorophenyl)methoxy]-4-[[3-[3-[3-(3-hydroxypyrrolidin-1-yl)propoxy]-2-methylphenyl]-2-methylphenyl]methoxy]phenyl]methylamino]-2-methylpropane-1,3-diol.

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

The canonical SMILES for 2-[[5-chloro-2-[(3,5-difluorophenyl)methoxy]-4-[[3-[3-[3-(3-hydroxypyrrolidin-1-yl)propoxy]-2-methylphenyl]-2-methylphenyl]methoxy]phenyl]methylamino]-2-methylpropane-1,3-diol is Cc1c(COc2cc(OCc3cc(F)cc(F)c3)c(CNC(C)(CO)CO)cc2Cl)cccc1-c1cccc(OCCCN2CCC(O)C2)c1C.

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

The InChIKey is SZURWGIWMWPXFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H47ClF2N2O6/c1-26-29(7-4-8-34(26)35-9-5-10-37(27(35)2)49-14-6-12-45-13-11-33(48)21-45)23-51-39-19-38(50-22-28-15-31(42)18-32(43)16-28)30(17-36(39)41)20-44-40(3,24-46)25-47/h4-5,7-10,15-19,33,44,46-48H,6,11-14,20-25H2,1-3H3.

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

2-[[5-chloro-2-[(3,5-difluorophenyl)methoxy]-4-[[3-[3-[3-(3-hydroxypyrrolidin-1-yl)propoxy]-2-methylphenyl]-2-methylphenyl]methoxy]phenyl]methylamino]-2-methylpropane-1,3-diol has a molecular weight of 725.27 g/mol, XLogP of 6.73, 17 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[5-chloro-2-[(3,5-difluorophenyl)methoxy]-4-[[3-[3-[3-(3-hydroxypyrrolidin-1-yl)propoxy]-2-methylphenyl]-2-methylphenyl]methoxy]phenyl]methylamino]-2-methylpropane-1,3-diol is sourced from PubChem (CID 129020895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).