5-[[4-chloro-5-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]-2-formylphenoxy]methyl]pyridine-3-carboxylic acid

C30H24ClNO7 — CID 166471430

About 5-[[4-chloro-5-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]-2-formylphenoxy]methyl]pyridine-3-carboxylic acid

5-[[4-chloro-5-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]-2-formylphenoxy]methyl]pyridine-3-carboxylic acid (PubChem CID 166471430) has the molecular formula C30H24ClNO7 and a molecular weight of 545.98 g/mol. Its IUPAC name is 5-[[4-chloro-5-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]-2-formylphenoxy]methyl]pyridine-3-carboxylic acid.

Molecular Properties

• Compound Name: 5-[[4-chloro-5-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]-2-formylphenoxy]methyl]pyridine-3-carboxylic acid
• PubChem CID: 166471430
• Molecular Formula: C30H24ClNO7
• Molecular Weight: 545.98 g/mol
• Exact Mass: 545.12
• IUPAC Name: 5-[[4-chloro-5-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]-2-formylphenoxy]methyl]pyridine-3-carboxylic acid
• SMILES: Cc1c(COc2cc(OCc3cncc(C(=O)O)c3)c(C=O)cc2Cl)cccc1-c1ccc2c(c1)OCCO2
• InChI: InChI=1S/C30H24ClNO7/c1-18-21(3-2-4-24(18)20-5-6-26-29(11-20)37-8-7-36-26)17-39-28-12-27(23(15-33)10-25(28)31)38-16-19-9-22(30(34)35)14-32-13-19/h2-6,9-15H,7-8,16-17H2,1H3,(H,34,35)
• InChIKey: KEJRBKACBQSBEJ-UHFFFAOYSA-N
• XLogP: 6.15
• TPSA: 104.18 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	545.98
LogP ≤ 5	6.15
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 5-[[4-chloro-5-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]-2-formylphenoxy]methyl]pyridine-3-carboxylic acid?

The IUPAC name of 5-[[4-chloro-5-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]-2-formylphenoxy]methyl]pyridine-3-carboxylic acid (CID 166471430) is 5-[[4-chloro-5-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]-2-formylphenoxy]methyl]pyridine-3-carboxylic acid.

What is the SMILES notation for 5-[[4-chloro-5-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]-2-formylphenoxy]methyl]pyridine-3-carboxylic acid?

The canonical SMILES for 5-[[4-chloro-5-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]-2-formylphenoxy]methyl]pyridine-3-carboxylic acid is Cc1c(COc2cc(OCc3cncc(C(=O)O)c3)c(C=O)cc2Cl)cccc1-c1ccc2c(c1)OCCO2.

What is the InChIKey of 5-[[4-chloro-5-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]-2-formylphenoxy]methyl]pyridine-3-carboxylic acid?

The InChIKey is KEJRBKACBQSBEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H24ClNO7/c1-18-21(3-2-4-24(18)20-5-6-26-29(11-20)37-8-7-36-26)17-39-28-12-27(23(15-33)10-25(28)31)38-16-19-9-22(30(34)35)14-32-13-19/h2-6,9-15H,7-8,16-17H2,1H3,(H,34,35).

What are the key properties of 5-[[4-chloro-5-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]-2-formylphenoxy]methyl]pyridine-3-carboxylic acid?

5-[[4-chloro-5-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]-2-formylphenoxy]methyl]pyridine-3-carboxylic acid has a molecular weight of 545.98 g/mol, XLogP of 6.15, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[4-chloro-5-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]-2-formylphenoxy]methyl]pyridine-3-carboxylic acid is sourced from PubChem (CID 166471430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).