2-[[5-chloro-6-[[2-chloro-3-[2-chloro-3-(3-morpholin-4-ylpropoxy)phenyl]phenoxy]methyl]-2-methoxy-3-pyridinyl]methylamino]ethanol

C29H34Cl3N3O5 — CID 162377311

About 2-[[5-chloro-6-[[2-chloro-3-[2-chloro-3-(3-morpholin-4-ylpropoxy)phenyl]phenoxy]methyl]-2-methoxy-3-pyridinyl]methylamino]ethanol

2-[[5-chloro-6-[[2-chloro-3-[2-chloro-3-(3-morpholin-4-ylpropoxy)phenyl]phenoxy]methyl]-2-methoxy-3-pyridinyl]methylamino]ethanol (PubChem CID 162377311) has the molecular formula C29H34Cl3N3O5 and a molecular weight of 610.97 g/mol. Its IUPAC name is 2-[[5-chloro-6-[[2-chloro-3-[2-chloro-3-(3-morpholin-4-ylpropoxy)phenyl]phenoxy]methyl]-2-methoxy-3-pyridinyl]methylamino]ethanol.

Molecular Properties

• Compound Name: 2-[[5-chloro-6-[[2-chloro-3-[2-chloro-3-(3-morpholin-4-ylpropoxy)phenyl]phenoxy]methyl]-2-methoxy-3-pyridinyl]methylamino]ethanol
• PubChem CID: 162377311
• Molecular Formula: C29H34Cl3N3O5
• Molecular Weight: 610.97 g/mol
• Exact Mass: 609.16
• IUPAC Name: 2-[[5-chloro-6-[[2-chloro-3-[2-chloro-3-(3-morpholin-4-ylpropoxy)phenyl]phenoxy]methyl]-2-methoxy-3-pyridinyl]methylamino]ethanol
• SMILES: COc1nc(COc2cccc(-c3cccc(OCCCN4CCOCC4)c3Cl)c2Cl)c(Cl)cc1CNCCO
• InChI: InChI=1S/C29H34Cl3N3O5/c1-37-29-20(18-33-9-13-36)17-23(30)24(34-29)19-40-26-8-3-6-22(28(26)32)21-5-2-7-25(27(21)31)39-14-4-10-35-11-15-38-16-12-35/h2-3,5-8,17,33,36H,4,9-16,18-19H2,1H3
• InChIKey: RCRCSFZVIHWQGD-UHFFFAOYSA-N
• XLogP: 5.48
• TPSA: 85.31 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	610.97
LogP ≤ 5	5.48
H-Bond Donors ≤ 5	2
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-6-[[2-chloro-3-[2-chloro-3-(3-morpholin-4-ylpropoxy)phenyl]phenoxy]methyl]-2-methoxy-3-pyridinyl]methylamino]ethanol?

The IUPAC name of 2-[[5-chloro-6-[[2-chloro-3-[2-chloro-3-(3-morpholin-4-ylpropoxy)phenyl]phenoxy]methyl]-2-methoxy-3-pyridinyl]methylamino]ethanol (CID 162377311) is 2-[[5-chloro-6-[[2-chloro-3-[2-chloro-3-(3-morpholin-4-ylpropoxy)phenyl]phenoxy]methyl]-2-methoxy-3-pyridinyl]methylamino]ethanol.

What is the SMILES notation for 2-[[5-chloro-6-[[2-chloro-3-[2-chloro-3-(3-morpholin-4-ylpropoxy)phenyl]phenoxy]methyl]-2-methoxy-3-pyridinyl]methylamino]ethanol?

The canonical SMILES for 2-[[5-chloro-6-[[2-chloro-3-[2-chloro-3-(3-morpholin-4-ylpropoxy)phenyl]phenoxy]methyl]-2-methoxy-3-pyridinyl]methylamino]ethanol is COc1nc(COc2cccc(-c3cccc(OCCCN4CCOCC4)c3Cl)c2Cl)c(Cl)cc1CNCCO.

What is the InChIKey of 2-[[5-chloro-6-[[2-chloro-3-[2-chloro-3-(3-morpholin-4-ylpropoxy)phenyl]phenoxy]methyl]-2-methoxy-3-pyridinyl]methylamino]ethanol?

The InChIKey is RCRCSFZVIHWQGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34Cl3N3O5/c1-37-29-20(18-33-9-13-36)17-23(30)24(34-29)19-40-26-8-3-6-22(28(26)32)21-5-2-7-25(27(21)31)39-14-4-10-35-11-15-38-16-12-35/h2-3,5-8,17,33,36H,4,9-16,18-19H2,1H3.

What are the key properties of 2-[[5-chloro-6-[[2-chloro-3-[2-chloro-3-(3-morpholin-4-ylpropoxy)phenyl]phenoxy]methyl]-2-methoxy-3-pyridinyl]methylamino]ethanol?

2-[[5-chloro-6-[[2-chloro-3-[2-chloro-3-(3-morpholin-4-ylpropoxy)phenyl]phenoxy]methyl]-2-methoxy-3-pyridinyl]methylamino]ethanol has a molecular weight of 610.97 g/mol, XLogP of 5.48, 14 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[5-chloro-6-[[2-chloro-3-[2-chloro-3-(3-morpholin-4-ylpropoxy)phenyl]phenoxy]methyl]-2-methoxy-3-pyridinyl]methylamino]ethanol is sourced from PubChem (CID 162377311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).