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

C32H26FNO5 — CID 118434864

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

5-[[5-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]-2-formyl-4-methylphenoxy]methyl]-2-fluorobenzonitrile (PubChem CID 118434864) has the molecular formula C32H26FNO5 and a molecular weight of 523.56 g/mol. Its IUPAC name is 5-[[5-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]-2-formyl-4-methylphenoxy]methyl]-2-fluorobenzonitrile.

Molecular Properties

• Compound Name: 5-[[5-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]-2-formyl-4-methylphenoxy]methyl]-2-fluorobenzonitrile
• PubChem CID: 118434864
• Molecular Formula: C32H26FNO5
• Molecular Weight: 523.56 g/mol
• Exact Mass: 523.18
• IUPAC Name: 5-[[5-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]-2-formyl-4-methylphenoxy]methyl]-2-fluorobenzonitrile
• SMILES: Cc1cc(C=O)c(OCc2ccc(F)c(C#N)c2)cc1OCc1cccc(-c2ccc3c(c2)OCCO3)c1C
• InChI: InChI=1S/C32H26FNO5/c1-20-12-26(17-35)31(38-18-22-6-8-28(33)25(13-22)16-34)15-30(20)39-19-24-4-3-5-27(21(24)2)23-7-9-29-32(14-23)37-11-10-36-29/h3-9,12-15,17H,10-11,18-19H2,1-2H3
• InChIKey: AMEKNACRJQQYLG-UHFFFAOYSA-N
• XLogP: 6.72
• TPSA: 77.78 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	523.56
LogP ≤ 5	6.72
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 5-[[5-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]-2-formyl-4-methylphenoxy]methyl]-2-fluorobenzonitrile?

The IUPAC name of 5-[[5-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]-2-formyl-4-methylphenoxy]methyl]-2-fluorobenzonitrile (CID 118434864) is 5-[[5-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]-2-formyl-4-methylphenoxy]methyl]-2-fluorobenzonitrile.

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

The canonical SMILES for 5-[[5-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]-2-formyl-4-methylphenoxy]methyl]-2-fluorobenzonitrile is Cc1cc(C=O)c(OCc2ccc(F)c(C#N)c2)cc1OCc1cccc(-c2ccc3c(c2)OCCO3)c1C.

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

The InChIKey is AMEKNACRJQQYLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H26FNO5/c1-20-12-26(17-35)31(38-18-22-6-8-28(33)25(13-22)16-34)15-30(20)39-19-24-4-3-5-27(21(24)2)23-7-9-29-32(14-23)37-11-10-36-29/h3-9,12-15,17H,10-11,18-19H2,1-2H3.

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

5-[[5-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]-2-formyl-4-methylphenoxy]methyl]-2-fluorobenzonitrile has a molecular weight of 523.56 g/mol, XLogP of 6.72, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[5-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]-2-formyl-4-methylphenoxy]methyl]-2-fluorobenzonitrile is sourced from PubChem (CID 118434864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).