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

C33H25N3O5 — CID 149364700

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

5-[[2-acetyl-5-[[2-cyano-3-(2,3-dihydro-1,4-benzodioxin-6-yl)phenyl]methoxy]-4-ethenylphenoxy]methyl]pyridine-3-carbonitrile (PubChem CID 149364700) has the molecular formula C33H25N3O5 and a molecular weight of 543.58 g/mol. Its IUPAC name is 5-[[2-acetyl-5-[[2-cyano-3-(2,3-dihydro-1,4-benzodioxin-6-yl)phenyl]methoxy]-4-ethenylphenoxy]methyl]pyridine-3-carbonitrile.

Molecular Properties

• Compound Name: 5-[[2-acetyl-5-[[2-cyano-3-(2,3-dihydro-1,4-benzodioxin-6-yl)phenyl]methoxy]-4-ethenylphenoxy]methyl]pyridine-3-carbonitrile
• PubChem CID: 149364700
• Molecular Formula: C33H25N3O5
• Molecular Weight: 543.58 g/mol
• Exact Mass: 543.18
• IUPAC Name: 5-[[2-acetyl-5-[[2-cyano-3-(2,3-dihydro-1,4-benzodioxin-6-yl)phenyl]methoxy]-4-ethenylphenoxy]methyl]pyridine-3-carbonitrile
• SMILES: C=Cc1cc(C(C)=O)c(OCc2cncc(C#N)c2)cc1OCc1cccc(-c2ccc3c(c2)OCCO3)c1C#N
• InChI: InChI=1S/C33H25N3O5/c1-3-24-12-28(21(2)37)32(40-19-23-11-22(15-34)17-36-18-23)14-31(24)41-20-26-5-4-6-27(29(26)16-35)25-7-8-30-33(13-25)39-10-9-38-30/h3-8,11-14,17-18H,1,9-10,19-20H2,2H3
• InChIKey: YIPOYTVSNIKRKG-UHFFFAOYSA-N
• XLogP: 6.27
• TPSA: 114.46 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	543.58
LogP ≤ 5	6.27
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 5-[[2-acetyl-5-[[2-cyano-3-(2,3-dihydro-1,4-benzodioxin-6-yl)phenyl]methoxy]-4-ethenylphenoxy]methyl]pyridine-3-carbonitrile (CID 149364700) is 5-[[2-acetyl-5-[[2-cyano-3-(2,3-dihydro-1,4-benzodioxin-6-yl)phenyl]methoxy]-4-ethenylphenoxy]methyl]pyridine-3-carbonitrile.

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

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

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

The InChIKey is YIPOYTVSNIKRKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H25N3O5/c1-3-24-12-28(21(2)37)32(40-19-23-11-22(15-34)17-36-18-23)14-31(24)41-20-26-5-4-6-27(29(26)16-35)25-7-8-30-33(13-25)39-10-9-38-30/h3-8,11-14,17-18H,1,9-10,19-20H2,2H3.

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

5-[[2-acetyl-5-[[2-cyano-3-(2,3-dihydro-1,4-benzodioxin-6-yl)phenyl]methoxy]-4-ethenylphenoxy]methyl]pyridine-3-carbonitrile has a molecular weight of 543.58 g/mol, XLogP of 6.27, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[2-acetyl-5-[[2-cyano-3-(2,3-dihydro-1,4-benzodioxin-6-yl)phenyl]methoxy]-4-ethenylphenoxy]methyl]pyridine-3-carbonitrile is sourced from PubChem (CID 149364700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).