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

C40H47ClF2N2O7 — CID 129020397

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

2-[[5-chloro-2-[(3,4-difluorophenyl)methoxy]-4-[[3-[3-[3-(3-hydroxypyrrolidin-1-yl)propoxy]-2-methylphenyl]-2-methylphenyl]methoxy]phenyl]methylamino]-2-(hydroxymethyl)propane-1,3-diol (PubChem CID 129020397) has the molecular formula C40H47ClF2N2O7 and a molecular weight of 741.27 g/mol. Its IUPAC name is 2-[[5-chloro-2-[(3,4-difluorophenyl)methoxy]-4-[[3-[3-[3-(3-hydroxypyrrolidin-1-yl)propoxy]-2-methylphenyl]-2-methylphenyl]methoxy]phenyl]methylamino]-2-(hydroxymethyl)propane-1,3-diol.

Molecular Properties

• Compound Name: 2-[[5-chloro-2-[(3,4-difluorophenyl)methoxy]-4-[[3-[3-[3-(3-hydroxypyrrolidin-1-yl)propoxy]-2-methylphenyl]-2-methylphenyl]methoxy]phenyl]methylamino]-2-(hydroxymethyl)propane-1,3-diol
• PubChem CID: 129020397
• Molecular Formula: C40H47ClF2N2O7
• Molecular Weight: 741.27 g/mol
• Exact Mass: 740.30
• IUPAC Name: 2-[[5-chloro-2-[(3,4-difluorophenyl)methoxy]-4-[[3-[3-[3-(3-hydroxypyrrolidin-1-yl)propoxy]-2-methylphenyl]-2-methylphenyl]methoxy]phenyl]methylamino]-2-(hydroxymethyl)propane-1,3-diol
• SMILES: Cc1c(COc2cc(OCc3ccc(F)c(F)c3)c(CNC(CO)(CO)CO)cc2Cl)cccc1-c1cccc(OCCCN2CCC(O)C2)c1C
• InChI: InChI=1S/C40H47ClF2N2O7/c1-26-29(6-3-7-32(26)33-8-4-9-37(27(33)2)50-15-5-13-45-14-12-31(49)20-45)22-52-39-18-38(51-21-28-10-11-35(42)36(43)16-28)30(17-34(39)41)19-44-40(23-46,24-47)25-48/h3-4,6-11,16-18,31,44,46-49H,5,12-15,19-25H2,1-2H3
• InChIKey: YMZMFAXJLRQVHB-UHFFFAOYSA-N
• XLogP: 5.70
• TPSA: 123.88 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 18
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	741.27
LogP ≤ 5	5.70
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

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-[(3,4-difluorophenyl)methoxy]-4-[[3-[3-[3-(3-hydroxypyrrolidin-1-yl)propoxy]-2-methylphenyl]-2-methylphenyl]methoxy]phenyl]methylamino]-2-(hydroxymethyl)propane-1,3-diol?

The IUPAC name of 2-[[5-chloro-2-[(3,4-difluorophenyl)methoxy]-4-[[3-[3-[3-(3-hydroxypyrrolidin-1-yl)propoxy]-2-methylphenyl]-2-methylphenyl]methoxy]phenyl]methylamino]-2-(hydroxymethyl)propane-1,3-diol (CID 129020397) is 2-[[5-chloro-2-[(3,4-difluorophenyl)methoxy]-4-[[3-[3-[3-(3-hydroxypyrrolidin-1-yl)propoxy]-2-methylphenyl]-2-methylphenyl]methoxy]phenyl]methylamino]-2-(hydroxymethyl)propane-1,3-diol.

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

The canonical SMILES for 2-[[5-chloro-2-[(3,4-difluorophenyl)methoxy]-4-[[3-[3-[3-(3-hydroxypyrrolidin-1-yl)propoxy]-2-methylphenyl]-2-methylphenyl]methoxy]phenyl]methylamino]-2-(hydroxymethyl)propane-1,3-diol is Cc1c(COc2cc(OCc3ccc(F)c(F)c3)c(CNC(CO)(CO)CO)cc2Cl)cccc1-c1cccc(OCCCN2CCC(O)C2)c1C.

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

The InChIKey is YMZMFAXJLRQVHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H47ClF2N2O7/c1-26-29(6-3-7-32(26)33-8-4-9-37(27(33)2)50-15-5-13-45-14-12-31(49)20-45)22-52-39-18-38(51-21-28-10-11-35(42)36(43)16-28)30(17-34(39)41)19-44-40(23-46,24-47)25-48/h3-4,6-11,16-18,31,44,46-49H,5,12-15,19-25H2,1-2H3.

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

2-[[5-chloro-2-[(3,4-difluorophenyl)methoxy]-4-[[3-[3-[3-(3-hydroxypyrrolidin-1-yl)propoxy]-2-methylphenyl]-2-methylphenyl]methoxy]phenyl]methylamino]-2-(hydroxymethyl)propane-1,3-diol has a molecular weight of 741.27 g/mol, XLogP of 5.70, 18 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[5-chloro-2-[(3,4-difluorophenyl)methoxy]-4-[[3-[3-[3-(3-hydroxypyrrolidin-1-yl)propoxy]-2-methylphenyl]-2-methylphenyl]methoxy]phenyl]methylamino]-2-(hydroxymethyl)propane-1,3-diol is sourced from PubChem (CID 129020397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).