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

C31H32Cl3N3O3 — CID 160806245

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

4-[2-chloro-6-[2-chloro-3-[2-chloro-3-[5-[(2-hydroxyethylamino)methyl]-6-methoxy-2-pyridinyl]phenyl]phenyl]-4-methyl-3-pyridinyl]butan-1-ol (PubChem CID 160806245) has the molecular formula C31H32Cl3N3O3 and a molecular weight of 600.97 g/mol. Its IUPAC name is 4-[2-chloro-6-[2-chloro-3-[2-chloro-3-[5-[(2-hydroxyethylamino)methyl]-6-methoxy-2-pyridinyl]phenyl]phenyl]-4-methyl-3-pyridinyl]butan-1-ol.

Molecular Properties

• Compound Name: 4-[2-chloro-6-[2-chloro-3-[2-chloro-3-[5-[(2-hydroxyethylamino)methyl]-6-methoxy-2-pyridinyl]phenyl]phenyl]-4-methyl-3-pyridinyl]butan-1-ol
• PubChem CID: 160806245
• Molecular Formula: C31H32Cl3N3O3
• Molecular Weight: 600.97 g/mol
• Exact Mass: 599.15
• IUPAC Name: 4-[2-chloro-6-[2-chloro-3-[2-chloro-3-[5-[(2-hydroxyethylamino)methyl]-6-methoxy-2-pyridinyl]phenyl]phenyl]-4-methyl-3-pyridinyl]butan-1-ol
• SMILES: COc1nc(-c2cccc(-c3cccc(-c4cc(C)c(CCCCO)c(Cl)n4)c3Cl)c2Cl)ccc1CNCCO
• InChI: InChI=1S/C31H32Cl3N3O3/c1-19-17-27(36-30(34)21(19)7-3-4-15-38)25-11-6-9-23(29(25)33)22-8-5-10-24(28(22)32)26-13-12-20(18-35-14-16-39)31(37-26)40-2/h5-6,8-13,17,35,38-39H,3-4,7,14-16,18H2,1-2H3
• InChIKey: SDSMEOUNWOOZGR-UHFFFAOYSA-N
• XLogP: 7.15
• TPSA: 87.50 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	600.97
LogP ≤ 5	7.15
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 4-[2-chloro-6-[2-chloro-3-[2-chloro-3-[5-[(2-hydroxyethylamino)methyl]-6-methoxy-2-pyridinyl]phenyl]phenyl]-4-methyl-3-pyridinyl]butan-1-ol (CID 160806245) is 4-[2-chloro-6-[2-chloro-3-[2-chloro-3-[5-[(2-hydroxyethylamino)methyl]-6-methoxy-2-pyridinyl]phenyl]phenyl]-4-methyl-3-pyridinyl]butan-1-ol.

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

The canonical SMILES for 4-[2-chloro-6-[2-chloro-3-[2-chloro-3-[5-[(2-hydroxyethylamino)methyl]-6-methoxy-2-pyridinyl]phenyl]phenyl]-4-methyl-3-pyridinyl]butan-1-ol is COc1nc(-c2cccc(-c3cccc(-c4cc(C)c(CCCCO)c(Cl)n4)c3Cl)c2Cl)ccc1CNCCO.

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

The InChIKey is SDSMEOUNWOOZGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32Cl3N3O3/c1-19-17-27(36-30(34)21(19)7-3-4-15-38)25-11-6-9-23(29(25)33)22-8-5-10-24(28(22)32)26-13-12-20(18-35-14-16-39)31(37-26)40-2/h5-6,8-13,17,35,38-39H,3-4,7,14-16,18H2,1-2H3.

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

4-[2-chloro-6-[2-chloro-3-[2-chloro-3-[5-[(2-hydroxyethylamino)methyl]-6-methoxy-2-pyridinyl]phenyl]phenyl]-4-methyl-3-pyridinyl]butan-1-ol has a molecular weight of 600.97 g/mol, XLogP of 7.15, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-chloro-6-[2-chloro-3-[2-chloro-3-[5-[(2-hydroxyethylamino)methyl]-6-methoxy-2-pyridinyl]phenyl]phenyl]-4-methyl-3-pyridinyl]butan-1-ol is sourced from PubChem (CID 160806245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).