2-[[5-chloro-2-[(2,6-dimethylphenyl)methoxy]-4-[[3-[3-[3-[(3R)-3-hydroxypyrrolidin-1-yl]propoxy]-2-methylphenyl]-2-methylphenyl]methoxy]phenyl]methylamino]-2-(hydroxymethyl)propane-1,3-diol

C42H53ClN2O7 — CID 129020673

About 2-[[5-chloro-2-[(2,6-dimethylphenyl)methoxy]-4-[[3-[3-[3-[(3R)-3-hydroxypyrrolidin-1-yl]propoxy]-2-methylphenyl]-2-methylphenyl]methoxy]phenyl]methylamino]-2-(hydroxymethyl)propane-1,3-diol

2-[[5-chloro-2-[(2,6-dimethylphenyl)methoxy]-4-[[3-[3-[3-[(3R)-3-hydroxypyrrolidin-1-yl]propoxy]-2-methylphenyl]-2-methylphenyl]methoxy]phenyl]methylamino]-2-(hydroxymethyl)propane-1,3-diol (PubChem CID 129020673) has the molecular formula C42H53ClN2O7 and a molecular weight of 733.35 g/mol. Its IUPAC name is 2-[[5-chloro-2-[(2,6-dimethylphenyl)methoxy]-4-[[3-[3-[3-[(3R)-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-[(2,6-dimethylphenyl)methoxy]-4-[[3-[3-[3-[(3R)-3-hydroxypyrrolidin-1-yl]propoxy]-2-methylphenyl]-2-methylphenyl]methoxy]phenyl]methylamino]-2-(hydroxymethyl)propane-1,3-diol
• PubChem CID: 129020673
• Molecular Formula: C42H53ClN2O7
• Molecular Weight: 733.35 g/mol
• Exact Mass: 732.35
• IUPAC Name: 2-[[5-chloro-2-[(2,6-dimethylphenyl)methoxy]-4-[[3-[3-[3-[(3R)-3-hydroxypyrrolidin-1-yl]propoxy]-2-methylphenyl]-2-methylphenyl]methoxy]phenyl]methylamino]-2-(hydroxymethyl)propane-1,3-diol
• SMILES: Cc1cccc(C)c1COc1cc(OCc2cccc(-c3cccc(OCCCN4CC[C@@H](O)C4)c3C)c2C)c(Cl)cc1CNC(CO)(CO)CO
• InChI: InChI=1S/C42H53ClN2O7/c1-28-9-5-10-29(2)37(28)24-52-40-20-41(38(43)19-33(40)21-44-42(25-46,26-47)27-48)51-23-32-11-6-12-35(30(32)3)36-13-7-14-39(31(36)4)50-18-8-16-45-17-15-34(49)22-45/h5-7,9-14,19-20,34,44,46-49H,8,15-18,21-27H2,1-4H3/t34-/m1/s1
• InChIKey: FBSWLFXZDATTHB-UUWRZZSWSA-N
• XLogP: 6.04
• 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	733.35
LogP ≤ 5	6.04
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-[(2,6-dimethylphenyl)methoxy]-4-[[3-[3-[3-[(3R)-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-[(2,6-dimethylphenyl)methoxy]-4-[[3-[3-[3-[(3R)-3-hydroxypyrrolidin-1-yl]propoxy]-2-methylphenyl]-2-methylphenyl]methoxy]phenyl]methylamino]-2-(hydroxymethyl)propane-1,3-diol (CID 129020673) is 2-[[5-chloro-2-[(2,6-dimethylphenyl)methoxy]-4-[[3-[3-[3-[(3R)-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-[(2,6-dimethylphenyl)methoxy]-4-[[3-[3-[3-[(3R)-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-[(2,6-dimethylphenyl)methoxy]-4-[[3-[3-[3-[(3R)-3-hydroxypyrrolidin-1-yl]propoxy]-2-methylphenyl]-2-methylphenyl]methoxy]phenyl]methylamino]-2-(hydroxymethyl)propane-1,3-diol is Cc1cccc(C)c1COc1cc(OCc2cccc(-c3cccc(OCCCN4CC[C@@H](O)C4)c3C)c2C)c(Cl)cc1CNC(CO)(CO)CO.

What is the InChIKey of 2-[[5-chloro-2-[(2,6-dimethylphenyl)methoxy]-4-[[3-[3-[3-[(3R)-3-hydroxypyrrolidin-1-yl]propoxy]-2-methylphenyl]-2-methylphenyl]methoxy]phenyl]methylamino]-2-(hydroxymethyl)propane-1,3-diol?

The InChIKey is FBSWLFXZDATTHB-UUWRZZSWSA-N. The full InChI is InChI=1S/C42H53ClN2O7/c1-28-9-5-10-29(2)37(28)24-52-40-20-41(38(43)19-33(40)21-44-42(25-46,26-47)27-48)51-23-32-11-6-12-35(30(32)3)36-13-7-14-39(31(36)4)50-18-8-16-45-17-15-34(49)22-45/h5-7,9-14,19-20,34,44,46-49H,8,15-18,21-27H2,1-4H3/t34-/m1/s1.

What are the key properties of 2-[[5-chloro-2-[(2,6-dimethylphenyl)methoxy]-4-[[3-[3-[3-[(3R)-3-hydroxypyrrolidin-1-yl]propoxy]-2-methylphenyl]-2-methylphenyl]methoxy]phenyl]methylamino]-2-(hydroxymethyl)propane-1,3-diol?

2-[[5-chloro-2-[(2,6-dimethylphenyl)methoxy]-4-[[3-[3-[3-[(3R)-3-hydroxypyrrolidin-1-yl]propoxy]-2-methylphenyl]-2-methylphenyl]methoxy]phenyl]methylamino]-2-(hydroxymethyl)propane-1,3-diol has a molecular weight of 733.35 g/mol, XLogP of 6.04, 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-[(2,6-dimethylphenyl)methoxy]-4-[[3-[3-[3-[(3R)-3-hydroxypyrrolidin-1-yl]propoxy]-2-methylphenyl]-2-methylphenyl]methoxy]phenyl]methylamino]-2-(hydroxymethyl)propane-1,3-diol is sourced from PubChem (CID 129020673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).