5-[[5-[[3-(1-benzofuran-6-yl)-2-methylphenyl]methoxy]-4-chloro-2-formylphenoxy]methyl]pyridine-3-carbonitrile

C30H21ClN2O4 — CID 138748879

About 5-[[5-[[3-(1-benzofuran-6-yl)-2-methylphenyl]methoxy]-4-chloro-2-formylphenoxy]methyl]pyridine-3-carbonitrile

5-[[5-[[3-(1-benzofuran-6-yl)-2-methylphenyl]methoxy]-4-chloro-2-formylphenoxy]methyl]pyridine-3-carbonitrile (PubChem CID 138748879) has the molecular formula C30H21ClN2O4 and a molecular weight of 508.96 g/mol. Its IUPAC name is 5-[[5-[[3-(1-benzofuran-6-yl)-2-methylphenyl]methoxy]-4-chloro-2-formylphenoxy]methyl]pyridine-3-carbonitrile.

Molecular Properties

• Compound Name: 5-[[5-[[3-(1-benzofuran-6-yl)-2-methylphenyl]methoxy]-4-chloro-2-formylphenoxy]methyl]pyridine-3-carbonitrile
• PubChem CID: 138748879
• Molecular Formula: C30H21ClN2O4
• Molecular Weight: 508.96 g/mol
• Exact Mass: 508.12
• IUPAC Name: 5-[[5-[[3-(1-benzofuran-6-yl)-2-methylphenyl]methoxy]-4-chloro-2-formylphenoxy]methyl]pyridine-3-carbonitrile
• SMILES: Cc1c(COc2cc(OCc3cncc(C#N)c3)c(C=O)cc2Cl)cccc1-c1ccc2ccoc2c1
• InChI: InChI=1S/C30H21ClN2O4/c1-19-24(3-2-4-26(19)23-6-5-22-7-8-35-28(22)11-23)18-37-30-12-29(25(16-34)10-27(30)31)36-17-21-9-20(13-32)14-33-15-21/h2-12,14-16H,17-18H2,1H3
• InChIKey: LGLPCCIFPAHDHN-UHFFFAOYSA-N
• XLogP: 7.30
• TPSA: 85.35 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	508.96
LogP ≤ 5	7.30
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-(1-benzofuran-6-yl)-2-methylphenyl]methoxy]-4-chloro-2-formylphenoxy]methyl]pyridine-3-carbonitrile?

The IUPAC name of 5-[[5-[[3-(1-benzofuran-6-yl)-2-methylphenyl]methoxy]-4-chloro-2-formylphenoxy]methyl]pyridine-3-carbonitrile (CID 138748879) is 5-[[5-[[3-(1-benzofuran-6-yl)-2-methylphenyl]methoxy]-4-chloro-2-formylphenoxy]methyl]pyridine-3-carbonitrile.

What is the SMILES notation for 5-[[5-[[3-(1-benzofuran-6-yl)-2-methylphenyl]methoxy]-4-chloro-2-formylphenoxy]methyl]pyridine-3-carbonitrile?

The canonical SMILES for 5-[[5-[[3-(1-benzofuran-6-yl)-2-methylphenyl]methoxy]-4-chloro-2-formylphenoxy]methyl]pyridine-3-carbonitrile is Cc1c(COc2cc(OCc3cncc(C#N)c3)c(C=O)cc2Cl)cccc1-c1ccc2ccoc2c1.

What is the InChIKey of 5-[[5-[[3-(1-benzofuran-6-yl)-2-methylphenyl]methoxy]-4-chloro-2-formylphenoxy]methyl]pyridine-3-carbonitrile?

The InChIKey is LGLPCCIFPAHDHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H21ClN2O4/c1-19-24(3-2-4-26(19)23-6-5-22-7-8-35-28(22)11-23)18-37-30-12-29(25(16-34)10-27(30)31)36-17-21-9-20(13-32)14-33-15-21/h2-12,14-16H,17-18H2,1H3.

What are the key properties of 5-[[5-[[3-(1-benzofuran-6-yl)-2-methylphenyl]methoxy]-4-chloro-2-formylphenoxy]methyl]pyridine-3-carbonitrile?

5-[[5-[[3-(1-benzofuran-6-yl)-2-methylphenyl]methoxy]-4-chloro-2-formylphenoxy]methyl]pyridine-3-carbonitrile has a molecular weight of 508.96 g/mol, XLogP of 7.30, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[5-[[3-(1-benzofuran-6-yl)-2-methylphenyl]methoxy]-4-chloro-2-formylphenoxy]methyl]pyridine-3-carbonitrile is sourced from PubChem (CID 138748879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).