5-[[4-chloro-2-formyl-5-[[3-[3-[(4-formylphenyl)methoxy]-2-methylphenyl]-2-methylphenyl]methoxy]phenoxy]methyl]pyridine-3-carbonitrile;ethane

C39H35ClN2O5 — CID 142459882

About 5-[[4-chloro-2-formyl-5-[[3-[3-[(4-formylphenyl)methoxy]-2-methylphenyl]-2-methylphenyl]methoxy]phenoxy]methyl]pyridine-3-carbonitrile;ethane

5-[[4-chloro-2-formyl-5-[[3-[3-[(4-formylphenyl)methoxy]-2-methylphenyl]-2-methylphenyl]methoxy]phenoxy]methyl]pyridine-3-carbonitrile;ethane (PubChem CID 142459882) has the molecular formula C39H35ClN2O5 and a molecular weight of 647.17 g/mol. Its IUPAC name is 5-[[4-chloro-2-formyl-5-[[3-[3-[(4-formylphenyl)methoxy]-2-methylphenyl]-2-methylphenyl]methoxy]phenoxy]methyl]pyridine-3-carbonitrile;ethane.

Molecular Properties

• Compound Name: 5-[[4-chloro-2-formyl-5-[[3-[3-[(4-formylphenyl)methoxy]-2-methylphenyl]-2-methylphenyl]methoxy]phenoxy]methyl]pyridine-3-carbonitrile;ethane
• PubChem CID: 142459882
• Molecular Formula: C39H35ClN2O5
• Molecular Weight: 647.17 g/mol
• Exact Mass: 646.22
• IUPAC Name: 5-[[4-chloro-2-formyl-5-[[3-[3-[(4-formylphenyl)methoxy]-2-methylphenyl]-2-methylphenyl]methoxy]phenoxy]methyl]pyridine-3-carbonitrile;ethane
• SMILES: CC.Cc1c(COc2cc(OCc3cncc(C#N)c3)c(C=O)cc2Cl)cccc1-c1cccc(OCc2ccc(C=O)cc2)c1C
• InChI: InChI=1S/C37H29ClN2O5.C2H6/c1-24-30(23-45-37-15-36(31(20-42)14-34(37)38)44-22-29-13-28(16-39)17-40-18-29)5-3-6-32(24)33-7-4-8-35(25(33)2)43-21-27-11-9-26(19-41)10-12-27;1-2/h3-15,17-20H,21-23H2,1-2H3;1-2H3
• InChIKey: NYZSTRZIISDLFE-UHFFFAOYSA-N
• XLogP: 9.28
• TPSA: 98.51 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	647.17
LogP ≤ 5	9.28
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 5-[[4-chloro-2-formyl-5-[[3-[3-[(4-formylphenyl)methoxy]-2-methylphenyl]-2-methylphenyl]methoxy]phenoxy]methyl]pyridine-3-carbonitrile;ethane?

The IUPAC name of 5-[[4-chloro-2-formyl-5-[[3-[3-[(4-formylphenyl)methoxy]-2-methylphenyl]-2-methylphenyl]methoxy]phenoxy]methyl]pyridine-3-carbonitrile;ethane (CID 142459882) is 5-[[4-chloro-2-formyl-5-[[3-[3-[(4-formylphenyl)methoxy]-2-methylphenyl]-2-methylphenyl]methoxy]phenoxy]methyl]pyridine-3-carbonitrile;ethane.

What is the SMILES notation for 5-[[4-chloro-2-formyl-5-[[3-[3-[(4-formylphenyl)methoxy]-2-methylphenyl]-2-methylphenyl]methoxy]phenoxy]methyl]pyridine-3-carbonitrile;ethane?

The canonical SMILES for 5-[[4-chloro-2-formyl-5-[[3-[3-[(4-formylphenyl)methoxy]-2-methylphenyl]-2-methylphenyl]methoxy]phenoxy]methyl]pyridine-3-carbonitrile;ethane is CC.Cc1c(COc2cc(OCc3cncc(C#N)c3)c(C=O)cc2Cl)cccc1-c1cccc(OCc2ccc(C=O)cc2)c1C.

What is the InChIKey of 5-[[4-chloro-2-formyl-5-[[3-[3-[(4-formylphenyl)methoxy]-2-methylphenyl]-2-methylphenyl]methoxy]phenoxy]methyl]pyridine-3-carbonitrile;ethane?

The InChIKey is NYZSTRZIISDLFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H29ClN2O5.C2H6/c1-24-30(23-45-37-15-36(31(20-42)14-34(37)38)44-22-29-13-28(16-39)17-40-18-29)5-3-6-32(24)33-7-4-8-35(25(33)2)43-21-27-11-9-26(19-41)10-12-27;1-2/h3-15,17-20H,21-23H2,1-2H3;1-2H3.

What are the key properties of 5-[[4-chloro-2-formyl-5-[[3-[3-[(4-formylphenyl)methoxy]-2-methylphenyl]-2-methylphenyl]methoxy]phenoxy]methyl]pyridine-3-carbonitrile;ethane?

5-[[4-chloro-2-formyl-5-[[3-[3-[(4-formylphenyl)methoxy]-2-methylphenyl]-2-methylphenyl]methoxy]phenoxy]methyl]pyridine-3-carbonitrile;ethane has a molecular weight of 647.17 g/mol, XLogP of 9.28, 12 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[4-chloro-2-formyl-5-[[3-[3-[(4-formylphenyl)methoxy]-2-methylphenyl]-2-methylphenyl]methoxy]phenoxy]methyl]pyridine-3-carbonitrile;ethane is sourced from PubChem (CID 142459882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).