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

C31H31Cl3N2O3 — CID 153178144

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

4-[6-[2-chloro-3-[2-chloro-3-[3-chloro-4-[(2-hydroxyethylamino)methyl]phenyl]phenyl]phenyl]-2-methoxy-3-pyridinyl]butan-1-ol (PubChem CID 153178144) has the molecular formula C31H31Cl3N2O3 and a molecular weight of 585.96 g/mol. Its IUPAC name is 4-[6-[2-chloro-3-[2-chloro-3-[3-chloro-4-[(2-hydroxyethylamino)methyl]phenyl]phenyl]phenyl]-2-methoxy-3-pyridinyl]butan-1-ol.

Molecular Properties

• Compound Name: 4-[6-[2-chloro-3-[2-chloro-3-[3-chloro-4-[(2-hydroxyethylamino)methyl]phenyl]phenyl]phenyl]-2-methoxy-3-pyridinyl]butan-1-ol
• PubChem CID: 153178144
• Molecular Formula: C31H31Cl3N2O3
• Molecular Weight: 585.96 g/mol
• Exact Mass: 584.14
• IUPAC Name: 4-[6-[2-chloro-3-[2-chloro-3-[3-chloro-4-[(2-hydroxyethylamino)methyl]phenyl]phenyl]phenyl]-2-methoxy-3-pyridinyl]butan-1-ol
• SMILES: COc1nc(-c2cccc(-c3cccc(-c4ccc(CNCCO)c(Cl)c4)c3Cl)c2Cl)ccc1CCCCO
• InChI: InChI=1S/C31H31Cl3N2O3/c1-39-31-20(6-2-3-16-37)13-14-28(36-31)26-10-5-9-25(30(26)34)24-8-4-7-23(29(24)33)21-11-12-22(27(32)18-21)19-35-15-17-38/h4-5,7-14,18,35,37-38H,2-3,6,15-17,19H2,1H3
• InChIKey: WFPRKALLJSKPBU-UHFFFAOYSA-N
• XLogP: 7.45
• TPSA: 74.61 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	585.96
LogP ≤ 5	7.45
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

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

The IUPAC name of 4-[6-[2-chloro-3-[2-chloro-3-[3-chloro-4-[(2-hydroxyethylamino)methyl]phenyl]phenyl]phenyl]-2-methoxy-3-pyridinyl]butan-1-ol (CID 153178144) is 4-[6-[2-chloro-3-[2-chloro-3-[3-chloro-4-[(2-hydroxyethylamino)methyl]phenyl]phenyl]phenyl]-2-methoxy-3-pyridinyl]butan-1-ol.

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

The canonical SMILES for 4-[6-[2-chloro-3-[2-chloro-3-[3-chloro-4-[(2-hydroxyethylamino)methyl]phenyl]phenyl]phenyl]-2-methoxy-3-pyridinyl]butan-1-ol is COc1nc(-c2cccc(-c3cccc(-c4ccc(CNCCO)c(Cl)c4)c3Cl)c2Cl)ccc1CCCCO.

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

The InChIKey is WFPRKALLJSKPBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31Cl3N2O3/c1-39-31-20(6-2-3-16-37)13-14-28(36-31)26-10-5-9-25(30(26)34)24-8-4-7-23(29(24)33)21-11-12-22(27(32)18-21)19-35-15-17-38/h4-5,7-14,18,35,37-38H,2-3,6,15-17,19H2,1H3.

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

4-[6-[2-chloro-3-[2-chloro-3-[3-chloro-4-[(2-hydroxyethylamino)methyl]phenyl]phenyl]phenyl]-2-methoxy-3-pyridinyl]butan-1-ol has a molecular weight of 585.96 g/mol, XLogP of 7.45, 12 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[6-[2-chloro-3-[2-chloro-3-[3-chloro-4-[(2-hydroxyethylamino)methyl]phenyl]phenyl]phenyl]-2-methoxy-3-pyridinyl]butan-1-ol is sourced from PubChem (CID 153178144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).