2-[6-[(3-cyanophenyl)methoxy]-5-formyl-2-pyridinyl]-6-(2,3-dihydro-1,4-benzodioxin-6-yl)benzonitrile;ethane

C31H25N3O4 — CID 177149209

About 2-[6-[(3-cyanophenyl)methoxy]-5-formyl-2-pyridinyl]-6-(2,3-dihydro-1,4-benzodioxin-6-yl)benzonitrile;ethane

2-[6-[(3-cyanophenyl)methoxy]-5-formyl-2-pyridinyl]-6-(2,3-dihydro-1,4-benzodioxin-6-yl)benzonitrile;ethane (PubChem CID 177149209) has the molecular formula C31H25N3O4 and a molecular weight of 503.56 g/mol. Its IUPAC name is 2-[6-[(3-cyanophenyl)methoxy]-5-formyl-2-pyridinyl]-6-(2,3-dihydro-1,4-benzodioxin-6-yl)benzonitrile;ethane.

Molecular Properties

• Compound Name: 2-[6-[(3-cyanophenyl)methoxy]-5-formyl-2-pyridinyl]-6-(2,3-dihydro-1,4-benzodioxin-6-yl)benzonitrile;ethane
• PubChem CID: 177149209
• Molecular Formula: C31H25N3O4
• Molecular Weight: 503.56 g/mol
• Exact Mass: 503.18
• IUPAC Name: 2-[6-[(3-cyanophenyl)methoxy]-5-formyl-2-pyridinyl]-6-(2,3-dihydro-1,4-benzodioxin-6-yl)benzonitrile;ethane
• SMILES: CC.N#Cc1cccc(COc2nc(-c3cccc(-c4ccc5c(c4)OCCO5)c3C#N)ccc2C=O)c1
• InChI: InChI=1S/C29H19N3O4.C2H6/c30-15-19-3-1-4-20(13-19)18-36-29-22(17-33)7-9-26(32-29)24-6-2-5-23(25(24)16-31)21-8-10-27-28(14-21)35-12-11-34-27;1-2/h1-10,13-14,17H,11-12,18H2;1-2H3
• InChIKey: AUOQLLMNQGDLEF-UHFFFAOYSA-N
• XLogP: 6.35
• TPSA: 105.23 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	503.56
LogP ≤ 5	6.35
H-Bond Donors ≤ 5	0
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 2-[6-[(3-cyanophenyl)methoxy]-5-formyl-2-pyridinyl]-6-(2,3-dihydro-1,4-benzodioxin-6-yl)benzonitrile;ethane?

The IUPAC name of 2-[6-[(3-cyanophenyl)methoxy]-5-formyl-2-pyridinyl]-6-(2,3-dihydro-1,4-benzodioxin-6-yl)benzonitrile;ethane (CID 177149209) is 2-[6-[(3-cyanophenyl)methoxy]-5-formyl-2-pyridinyl]-6-(2,3-dihydro-1,4-benzodioxin-6-yl)benzonitrile;ethane.

What is the SMILES notation for 2-[6-[(3-cyanophenyl)methoxy]-5-formyl-2-pyridinyl]-6-(2,3-dihydro-1,4-benzodioxin-6-yl)benzonitrile;ethane?

The canonical SMILES for 2-[6-[(3-cyanophenyl)methoxy]-5-formyl-2-pyridinyl]-6-(2,3-dihydro-1,4-benzodioxin-6-yl)benzonitrile;ethane is CC.N#Cc1cccc(COc2nc(-c3cccc(-c4ccc5c(c4)OCCO5)c3C#N)ccc2C=O)c1.

What is the InChIKey of 2-[6-[(3-cyanophenyl)methoxy]-5-formyl-2-pyridinyl]-6-(2,3-dihydro-1,4-benzodioxin-6-yl)benzonitrile;ethane?

The InChIKey is AUOQLLMNQGDLEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H19N3O4.C2H6/c30-15-19-3-1-4-20(13-19)18-36-29-22(17-33)7-9-26(32-29)24-6-2-5-23(25(24)16-31)21-8-10-27-28(14-21)35-12-11-34-27;1-2/h1-10,13-14,17H,11-12,18H2;1-2H3.

What are the key properties of 2-[6-[(3-cyanophenyl)methoxy]-5-formyl-2-pyridinyl]-6-(2,3-dihydro-1,4-benzodioxin-6-yl)benzonitrile;ethane?

2-[6-[(3-cyanophenyl)methoxy]-5-formyl-2-pyridinyl]-6-(2,3-dihydro-1,4-benzodioxin-6-yl)benzonitrile;ethane has a molecular weight of 503.56 g/mol, XLogP of 6.35, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[6-[(3-cyanophenyl)methoxy]-5-formyl-2-pyridinyl]-6-(2,3-dihydro-1,4-benzodioxin-6-yl)benzonitrile;ethane is sourced from PubChem (CID 177149209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).