[4-[3-chloro-4-[2-chloro-3-(5-formyl-6-methoxy-2-pyridinyl)phenyl]-2-pyridinyl]-2-methoxyphenyl]methyl-(oxan-4-yl)carbamic acid

C32H29Cl2N3O6 — CID 174187436

About [4-[3-chloro-4-[2-chloro-3-(5-formyl-6-methoxy-2-pyridinyl)phenyl]-2-pyridinyl]-2-methoxyphenyl]methyl-(oxan-4-yl)carbamic acid

[4-[3-chloro-4-[2-chloro-3-(5-formyl-6-methoxy-2-pyridinyl)phenyl]-2-pyridinyl]-2-methoxyphenyl]methyl-(oxan-4-yl)carbamic acid (PubChem CID 174187436) has the molecular formula C32H29Cl2N3O6 and a molecular weight of 622.51 g/mol. Its IUPAC name is [4-[3-chloro-4-[2-chloro-3-(5-formyl-6-methoxy-2-pyridinyl)phenyl]-2-pyridinyl]-2-methoxyphenyl]methyl-(oxan-4-yl)carbamic acid.

Molecular Properties

• Compound Name: [4-[3-chloro-4-[2-chloro-3-(5-formyl-6-methoxy-2-pyridinyl)phenyl]-2-pyridinyl]-2-methoxyphenyl]methyl-(oxan-4-yl)carbamic acid
• PubChem CID: 174187436
• Molecular Formula: C32H29Cl2N3O6
• Molecular Weight: 622.51 g/mol
• Exact Mass: 621.14
• IUPAC Name: [4-[3-chloro-4-[2-chloro-3-(5-formyl-6-methoxy-2-pyridinyl)phenyl]-2-pyridinyl]-2-methoxyphenyl]methyl-(oxan-4-yl)carbamic acid
• SMILES: COc1cc(-c2nccc(-c3cccc(-c4ccc(C=O)c(OC)n4)c3Cl)c2Cl)ccc1CN(C(=O)O)C1CCOCC1
• InChI: InChI=1S/C32H29Cl2N3O6/c1-41-27-16-19(6-7-20(27)17-37(32(39)40)22-11-14-43-15-12-22)30-29(34)24(10-13-35-30)23-4-3-5-25(28(23)33)26-9-8-21(18-38)31(36-26)42-2/h3-10,13,16,18,22H,11-12,14-15,17H2,1-2H3,(H,39,40)
• InChIKey: BWRDABJBUHYLSE-UHFFFAOYSA-N
• XLogP: 7.27
• TPSA: 111.08 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	622.51
LogP ≤ 5	7.27
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-[3-chloro-4-[2-chloro-3-(5-formyl-6-methoxy-2-pyridinyl)phenyl]-2-pyridinyl]-2-methoxyphenyl]methyl-(oxan-4-yl)carbamic acid?

The IUPAC name of [4-[3-chloro-4-[2-chloro-3-(5-formyl-6-methoxy-2-pyridinyl)phenyl]-2-pyridinyl]-2-methoxyphenyl]methyl-(oxan-4-yl)carbamic acid (CID 174187436) is [4-[3-chloro-4-[2-chloro-3-(5-formyl-6-methoxy-2-pyridinyl)phenyl]-2-pyridinyl]-2-methoxyphenyl]methyl-(oxan-4-yl)carbamic acid.

What is the SMILES notation for [4-[3-chloro-4-[2-chloro-3-(5-formyl-6-methoxy-2-pyridinyl)phenyl]-2-pyridinyl]-2-methoxyphenyl]methyl-(oxan-4-yl)carbamic acid?

The canonical SMILES for [4-[3-chloro-4-[2-chloro-3-(5-formyl-6-methoxy-2-pyridinyl)phenyl]-2-pyridinyl]-2-methoxyphenyl]methyl-(oxan-4-yl)carbamic acid is COc1cc(-c2nccc(-c3cccc(-c4ccc(C=O)c(OC)n4)c3Cl)c2Cl)ccc1CN(C(=O)O)C1CCOCC1.

What is the InChIKey of [4-[3-chloro-4-[2-chloro-3-(5-formyl-6-methoxy-2-pyridinyl)phenyl]-2-pyridinyl]-2-methoxyphenyl]methyl-(oxan-4-yl)carbamic acid?

The InChIKey is BWRDABJBUHYLSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H29Cl2N3O6/c1-41-27-16-19(6-7-20(27)17-37(32(39)40)22-11-14-43-15-12-22)30-29(34)24(10-13-35-30)23-4-3-5-25(28(23)33)26-9-8-21(18-38)31(36-26)42-2/h3-10,13,16,18,22H,11-12,14-15,17H2,1-2H3,(H,39,40).

What are the key properties of [4-[3-chloro-4-[2-chloro-3-(5-formyl-6-methoxy-2-pyridinyl)phenyl]-2-pyridinyl]-2-methoxyphenyl]methyl-(oxan-4-yl)carbamic acid?

[4-[3-chloro-4-[2-chloro-3-(5-formyl-6-methoxy-2-pyridinyl)phenyl]-2-pyridinyl]-2-methoxyphenyl]methyl-(oxan-4-yl)carbamic acid has a molecular weight of 622.51 g/mol, XLogP of 7.27, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[3-chloro-4-[2-chloro-3-(5-formyl-6-methoxy-2-pyridinyl)phenyl]-2-pyridinyl]-2-methoxyphenyl]methyl-(oxan-4-yl)carbamic acid is sourced from PubChem (CID 174187436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).