5-[[5-[[2-cyano-3-(2,3-dihydro-1,4-benzodioxin-6-yl)phenyl]methoxy]-2-formyl-4-methylphenoxy]methyl]pyridine-3-carbonitrile

C31H23N3O5 — CID 118434984

About 5-[[5-[[2-cyano-3-(2,3-dihydro-1,4-benzodioxin-6-yl)phenyl]methoxy]-2-formyl-4-methylphenoxy]methyl]pyridine-3-carbonitrile

5-[[5-[[2-cyano-3-(2,3-dihydro-1,4-benzodioxin-6-yl)phenyl]methoxy]-2-formyl-4-methylphenoxy]methyl]pyridine-3-carbonitrile (PubChem CID 118434984) has the molecular formula C31H23N3O5 and a molecular weight of 517.54 g/mol. Its IUPAC name is 5-[[5-[[2-cyano-3-(2,3-dihydro-1,4-benzodioxin-6-yl)phenyl]methoxy]-2-formyl-4-methylphenoxy]methyl]pyridine-3-carbonitrile.

Molecular Properties

• Compound Name: 5-[[5-[[2-cyano-3-(2,3-dihydro-1,4-benzodioxin-6-yl)phenyl]methoxy]-2-formyl-4-methylphenoxy]methyl]pyridine-3-carbonitrile
• PubChem CID: 118434984
• Molecular Formula: C31H23N3O5
• Molecular Weight: 517.54 g/mol
• Exact Mass: 517.16
• IUPAC Name: 5-[[5-[[2-cyano-3-(2,3-dihydro-1,4-benzodioxin-6-yl)phenyl]methoxy]-2-formyl-4-methylphenoxy]methyl]pyridine-3-carbonitrile
• SMILES: Cc1cc(C=O)c(OCc2cncc(C#N)c2)cc1OCc1cccc(-c2ccc3c(c2)OCCO3)c1C#N
• InChI: InChI=1S/C31H23N3O5/c1-20-9-25(17-35)30(38-18-22-10-21(13-32)15-34-16-22)12-29(20)39-19-24-3-2-4-26(27(24)14-33)23-5-6-28-31(11-23)37-8-7-36-28/h2-6,9-12,15-17H,7-8,18-19H2,1H3
• InChIKey: LVBVMMGECBUWAM-UHFFFAOYSA-N
• XLogP: 5.54
• TPSA: 114.46 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	517.54
LogP ≤ 5	5.54
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[[5-[[2-cyano-3-(2,3-dihydro-1,4-benzodioxin-6-yl)phenyl]methoxy]-2-formyl-4-methylphenoxy]methyl]pyridine-3-carbonitrile?

The IUPAC name of 5-[[5-[[2-cyano-3-(2,3-dihydro-1,4-benzodioxin-6-yl)phenyl]methoxy]-2-formyl-4-methylphenoxy]methyl]pyridine-3-carbonitrile (CID 118434984) is 5-[[5-[[2-cyano-3-(2,3-dihydro-1,4-benzodioxin-6-yl)phenyl]methoxy]-2-formyl-4-methylphenoxy]methyl]pyridine-3-carbonitrile.

What is the SMILES notation for 5-[[5-[[2-cyano-3-(2,3-dihydro-1,4-benzodioxin-6-yl)phenyl]methoxy]-2-formyl-4-methylphenoxy]methyl]pyridine-3-carbonitrile?

The canonical SMILES for 5-[[5-[[2-cyano-3-(2,3-dihydro-1,4-benzodioxin-6-yl)phenyl]methoxy]-2-formyl-4-methylphenoxy]methyl]pyridine-3-carbonitrile is Cc1cc(C=O)c(OCc2cncc(C#N)c2)cc1OCc1cccc(-c2ccc3c(c2)OCCO3)c1C#N.

What is the InChIKey of 5-[[5-[[2-cyano-3-(2,3-dihydro-1,4-benzodioxin-6-yl)phenyl]methoxy]-2-formyl-4-methylphenoxy]methyl]pyridine-3-carbonitrile?

The InChIKey is LVBVMMGECBUWAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H23N3O5/c1-20-9-25(17-35)30(38-18-22-10-21(13-32)15-34-16-22)12-29(20)39-19-24-3-2-4-26(27(24)14-33)23-5-6-28-31(11-23)37-8-7-36-28/h2-6,9-12,15-17H,7-8,18-19H2,1H3.

What are the key properties of 5-[[5-[[2-cyano-3-(2,3-dihydro-1,4-benzodioxin-6-yl)phenyl]methoxy]-2-formyl-4-methylphenoxy]methyl]pyridine-3-carbonitrile?

5-[[5-[[2-cyano-3-(2,3-dihydro-1,4-benzodioxin-6-yl)phenyl]methoxy]-2-formyl-4-methylphenoxy]methyl]pyridine-3-carbonitrile has a molecular weight of 517.54 g/mol, XLogP of 5.54, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[5-[[2-cyano-3-(2,3-dihydro-1,4-benzodioxin-6-yl)phenyl]methoxy]-2-formyl-4-methylphenoxy]methyl]pyridine-3-carbonitrile is sourced from PubChem (CID 118434984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).