3-[[5-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]-2-formyl-3-methylphenoxy]methyl]benzonitrile

C32H27NO5 — CID 118434950

About 3-[[5-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]-2-formyl-3-methylphenoxy]methyl]benzonitrile

3-[[5-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]-2-formyl-3-methylphenoxy]methyl]benzonitrile (PubChem CID 118434950) has the molecular formula C32H27NO5 and a molecular weight of 505.57 g/mol. Its IUPAC name is 3-[[5-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]-2-formyl-3-methylphenoxy]methyl]benzonitrile.

Molecular Properties

• Compound Name: 3-[[5-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]-2-formyl-3-methylphenoxy]methyl]benzonitrile
• PubChem CID: 118434950
• Molecular Formula: C32H27NO5
• Molecular Weight: 505.57 g/mol
• Exact Mass: 505.19
• IUPAC Name: 3-[[5-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]-2-formyl-3-methylphenoxy]methyl]benzonitrile
• SMILES: Cc1cc(OCc2cccc(-c3ccc4c(c3)OCCO4)c2C)cc(OCc2cccc(C#N)c2)c1C=O
• InChI: InChI=1S/C32H27NO5/c1-21-13-27(16-31(29(21)18-34)38-19-24-6-3-5-23(14-24)17-33)37-20-26-7-4-8-28(22(26)2)25-9-10-30-32(15-25)36-12-11-35-30/h3-10,13-16,18H,11-12,19-20H2,1-2H3
• InChIKey: UWDRGIQKGSKTEE-UHFFFAOYSA-N
• XLogP: 6.58
• TPSA: 77.78 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	505.57
LogP ≤ 5	6.58
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 3-[[5-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]-2-formyl-3-methylphenoxy]methyl]benzonitrile (CID 118434950) is 3-[[5-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]-2-formyl-3-methylphenoxy]methyl]benzonitrile.

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

The canonical SMILES for 3-[[5-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]-2-formyl-3-methylphenoxy]methyl]benzonitrile is Cc1cc(OCc2cccc(-c3ccc4c(c3)OCCO4)c2C)cc(OCc2cccc(C#N)c2)c1C=O.

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

The InChIKey is UWDRGIQKGSKTEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H27NO5/c1-21-13-27(16-31(29(21)18-34)38-19-24-6-3-5-23(14-24)17-33)37-20-26-7-4-8-28(22(26)2)25-9-10-30-32(15-25)36-12-11-35-30/h3-10,13-16,18H,11-12,19-20H2,1-2H3.

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

3-[[5-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]-2-formyl-3-methylphenoxy]methyl]benzonitrile has a molecular weight of 505.57 g/mol, XLogP of 6.58, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[5-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]-2-formyl-3-methylphenoxy]methyl]benzonitrile is sourced from PubChem (CID 118434950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).