4-[6-[[2-chloro-3-[2-chloro-3-[[5-[(2-hydroxyethylamino)methyl]-6-methoxy-2-pyridinyl]oxymethyl]phenyl]phenyl]methoxy]-2-methoxy-3-pyridinyl]butan-1-ol

C33H37Cl2N3O6 — CID 162177386

About 4-[6-[[2-chloro-3-[2-chloro-3-[[5-[(2-hydroxyethylamino)methyl]-6-methoxy-2-pyridinyl]oxymethyl]phenyl]phenyl]methoxy]-2-methoxy-3-pyridinyl]butan-1-ol

4-[6-[[2-chloro-3-[2-chloro-3-[[5-[(2-hydroxyethylamino)methyl]-6-methoxy-2-pyridinyl]oxymethyl]phenyl]phenyl]methoxy]-2-methoxy-3-pyridinyl]butan-1-ol (PubChem CID 162177386) has the molecular formula C33H37Cl2N3O6 and a molecular weight of 642.58 g/mol. Its IUPAC name is 4-[6-[[2-chloro-3-[2-chloro-3-[[5-[(2-hydroxyethylamino)methyl]-6-methoxy-2-pyridinyl]oxymethyl]phenyl]phenyl]methoxy]-2-methoxy-3-pyridinyl]butan-1-ol.

Molecular Properties

• Compound Name: 4-[6-[[2-chloro-3-[2-chloro-3-[[5-[(2-hydroxyethylamino)methyl]-6-methoxy-2-pyridinyl]oxymethyl]phenyl]phenyl]methoxy]-2-methoxy-3-pyridinyl]butan-1-ol
• PubChem CID: 162177386
• Molecular Formula: C33H37Cl2N3O6
• Molecular Weight: 642.58 g/mol
• Exact Mass: 641.21
• IUPAC Name: 4-[6-[[2-chloro-3-[2-chloro-3-[[5-[(2-hydroxyethylamino)methyl]-6-methoxy-2-pyridinyl]oxymethyl]phenyl]phenyl]methoxy]-2-methoxy-3-pyridinyl]butan-1-ol
• SMILES: COc1nc(OCc2cccc(-c3cccc(COc4ccc(CNCCO)c(OC)n4)c3Cl)c2Cl)ccc1CCCCO
• InChI: InChI=1S/C33H37Cl2N3O6/c1-41-32-22(7-3-4-17-39)12-14-28(37-32)43-20-24-8-5-10-26(30(24)34)27-11-6-9-25(31(27)35)21-44-29-15-13-23(19-36-16-18-40)33(38-29)42-2/h5-6,8-15,36,39-40H,3-4,7,16-21H2,1-2H3
• InChIKey: WBXXLGFJQQFRRA-UHFFFAOYSA-N
• XLogP: 6.02
• TPSA: 115.19 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 17
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	642.58
LogP ≤ 5	6.02
H-Bond Donors ≤ 5	3
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 4-[6-[[2-chloro-3-[2-chloro-3-[[5-[(2-hydroxyethylamino)methyl]-6-methoxy-2-pyridinyl]oxymethyl]phenyl]phenyl]methoxy]-2-methoxy-3-pyridinyl]butan-1-ol?

The IUPAC name of 4-[6-[[2-chloro-3-[2-chloro-3-[[5-[(2-hydroxyethylamino)methyl]-6-methoxy-2-pyridinyl]oxymethyl]phenyl]phenyl]methoxy]-2-methoxy-3-pyridinyl]butan-1-ol (CID 162177386) is 4-[6-[[2-chloro-3-[2-chloro-3-[[5-[(2-hydroxyethylamino)methyl]-6-methoxy-2-pyridinyl]oxymethyl]phenyl]phenyl]methoxy]-2-methoxy-3-pyridinyl]butan-1-ol.

What is the SMILES notation for 4-[6-[[2-chloro-3-[2-chloro-3-[[5-[(2-hydroxyethylamino)methyl]-6-methoxy-2-pyridinyl]oxymethyl]phenyl]phenyl]methoxy]-2-methoxy-3-pyridinyl]butan-1-ol?

The canonical SMILES for 4-[6-[[2-chloro-3-[2-chloro-3-[[5-[(2-hydroxyethylamino)methyl]-6-methoxy-2-pyridinyl]oxymethyl]phenyl]phenyl]methoxy]-2-methoxy-3-pyridinyl]butan-1-ol is COc1nc(OCc2cccc(-c3cccc(COc4ccc(CNCCO)c(OC)n4)c3Cl)c2Cl)ccc1CCCCO.

What is the InChIKey of 4-[6-[[2-chloro-3-[2-chloro-3-[[5-[(2-hydroxyethylamino)methyl]-6-methoxy-2-pyridinyl]oxymethyl]phenyl]phenyl]methoxy]-2-methoxy-3-pyridinyl]butan-1-ol?

The InChIKey is WBXXLGFJQQFRRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H37Cl2N3O6/c1-41-32-22(7-3-4-17-39)12-14-28(37-32)43-20-24-8-5-10-26(30(24)34)27-11-6-9-25(31(27)35)21-44-29-15-13-23(19-36-16-18-40)33(38-29)42-2/h5-6,8-15,36,39-40H,3-4,7,16-21H2,1-2H3.

What are the key properties of 4-[6-[[2-chloro-3-[2-chloro-3-[[5-[(2-hydroxyethylamino)methyl]-6-methoxy-2-pyridinyl]oxymethyl]phenyl]phenyl]methoxy]-2-methoxy-3-pyridinyl]butan-1-ol?

4-[6-[[2-chloro-3-[2-chloro-3-[[5-[(2-hydroxyethylamino)methyl]-6-methoxy-2-pyridinyl]oxymethyl]phenyl]phenyl]methoxy]-2-methoxy-3-pyridinyl]butan-1-ol has a molecular weight of 642.58 g/mol, XLogP of 6.02, 17 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[6-[[2-chloro-3-[2-chloro-3-[[5-[(2-hydroxyethylamino)methyl]-6-methoxy-2-pyridinyl]oxymethyl]phenyl]phenyl]methoxy]-2-methoxy-3-pyridinyl]butan-1-ol is sourced from PubChem (CID 162177386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).