5-[[4-chloro-2-formyl-5-[[3-[3-[3-(3-hydroxypropyl)-2-methyl-1H-triazol-5-yl]-2-methylphenyl]-2-methylphenyl]methoxy]phenoxy]methyl]pyridine-3-carbonitrile

C35H34ClN5O4 — CID 163599647

About 5-[[4-chloro-2-formyl-5-[[3-[3-[3-(3-hydroxypropyl)-2-methyl-1H-triazol-5-yl]-2-methylphenyl]-2-methylphenyl]methoxy]phenoxy]methyl]pyridine-3-carbonitrile

5-[[4-chloro-2-formyl-5-[[3-[3-[3-(3-hydroxypropyl)-2-methyl-1H-triazol-5-yl]-2-methylphenyl]-2-methylphenyl]methoxy]phenoxy]methyl]pyridine-3-carbonitrile (PubChem CID 163599647) has the molecular formula C35H34ClN5O4 and a molecular weight of 624.14 g/mol. Its IUPAC name is 5-[[4-chloro-2-formyl-5-[[3-[3-[3-(3-hydroxypropyl)-2-methyl-1H-triazol-5-yl]-2-methylphenyl]-2-methylphenyl]methoxy]phenoxy]methyl]pyridine-3-carbonitrile.

Molecular Properties

• Compound Name: 5-[[4-chloro-2-formyl-5-[[3-[3-[3-(3-hydroxypropyl)-2-methyl-1H-triazol-5-yl]-2-methylphenyl]-2-methylphenyl]methoxy]phenoxy]methyl]pyridine-3-carbonitrile
• PubChem CID: 163599647
• Molecular Formula: C35H34ClN5O4
• Molecular Weight: 624.14 g/mol
• Exact Mass: 623.23
• IUPAC Name: 5-[[4-chloro-2-formyl-5-[[3-[3-[3-(3-hydroxypropyl)-2-methyl-1H-triazol-5-yl]-2-methylphenyl]-2-methylphenyl]methoxy]phenoxy]methyl]pyridine-3-carbonitrile
• SMILES: Cc1c(COc2cc(OCc3cncc(C#N)c3)c(C=O)cc2Cl)cccc1-c1cccc(C2=CN(CCCO)N(C)N2)c1C
• InChI: InChI=1S/C35H34ClN5O4/c1-23-27(22-45-35-15-34(28(20-43)14-32(35)36)44-21-26-13-25(16-37)17-38-18-26)7-4-8-29(23)30-9-5-10-31(24(30)2)33-19-41(11-6-12-42)40(3)39-33/h4-5,7-10,13-15,17-20,39,42H,6,11-12,21-22H2,1-3H3
• InChIKey: GWMRJQBQAZZZIX-UHFFFAOYSA-N
• XLogP: 6.21
• TPSA: 110.95 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	624.14
LogP ≤ 5	6.21
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

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-[3-(3-hydroxypropyl)-2-methyl-1H-triazol-5-yl]-2-methylphenyl]-2-methylphenyl]methoxy]phenoxy]methyl]pyridine-3-carbonitrile?

The IUPAC name of 5-[[4-chloro-2-formyl-5-[[3-[3-[3-(3-hydroxypropyl)-2-methyl-1H-triazol-5-yl]-2-methylphenyl]-2-methylphenyl]methoxy]phenoxy]methyl]pyridine-3-carbonitrile (CID 163599647) is 5-[[4-chloro-2-formyl-5-[[3-[3-[3-(3-hydroxypropyl)-2-methyl-1H-triazol-5-yl]-2-methylphenyl]-2-methylphenyl]methoxy]phenoxy]methyl]pyridine-3-carbonitrile.

What is the SMILES notation for 5-[[4-chloro-2-formyl-5-[[3-[3-[3-(3-hydroxypropyl)-2-methyl-1H-triazol-5-yl]-2-methylphenyl]-2-methylphenyl]methoxy]phenoxy]methyl]pyridine-3-carbonitrile?

The canonical SMILES for 5-[[4-chloro-2-formyl-5-[[3-[3-[3-(3-hydroxypropyl)-2-methyl-1H-triazol-5-yl]-2-methylphenyl]-2-methylphenyl]methoxy]phenoxy]methyl]pyridine-3-carbonitrile is Cc1c(COc2cc(OCc3cncc(C#N)c3)c(C=O)cc2Cl)cccc1-c1cccc(C2=CN(CCCO)N(C)N2)c1C.

What is the InChIKey of 5-[[4-chloro-2-formyl-5-[[3-[3-[3-(3-hydroxypropyl)-2-methyl-1H-triazol-5-yl]-2-methylphenyl]-2-methylphenyl]methoxy]phenoxy]methyl]pyridine-3-carbonitrile?

The InChIKey is GWMRJQBQAZZZIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H34ClN5O4/c1-23-27(22-45-35-15-34(28(20-43)14-32(35)36)44-21-26-13-25(16-37)17-38-18-26)7-4-8-29(23)30-9-5-10-31(24(30)2)33-19-41(11-6-12-42)40(3)39-33/h4-5,7-10,13-15,17-20,39,42H,6,11-12,21-22H2,1-3H3.

What are the key properties of 5-[[4-chloro-2-formyl-5-[[3-[3-[3-(3-hydroxypropyl)-2-methyl-1H-triazol-5-yl]-2-methylphenyl]-2-methylphenyl]methoxy]phenoxy]methyl]pyridine-3-carbonitrile?

5-[[4-chloro-2-formyl-5-[[3-[3-[3-(3-hydroxypropyl)-2-methyl-1H-triazol-5-yl]-2-methylphenyl]-2-methylphenyl]methoxy]phenoxy]methyl]pyridine-3-carbonitrile has a molecular weight of 624.14 g/mol, XLogP of 6.21, 12 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[4-chloro-2-formyl-5-[[3-[3-[3-(3-hydroxypropyl)-2-methyl-1H-triazol-5-yl]-2-methylphenyl]-2-methylphenyl]methoxy]phenoxy]methyl]pyridine-3-carbonitrile is sourced from PubChem (CID 163599647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).