5-[[5-[[3-[3-(3-bromopropoxy)-2-methylphenyl]-2,4-dichlorophenyl]methoxy]-4-chloro-2-formylphenoxy]methyl]pyridine-3-carbonitrile

C31H24BrCl3N2O4 — CID 129020485

About 5-[[5-[[3-[3-(3-bromopropoxy)-2-methylphenyl]-2,4-dichlorophenyl]methoxy]-4-chloro-2-formylphenoxy]methyl]pyridine-3-carbonitrile

5-[[5-[[3-[3-(3-bromopropoxy)-2-methylphenyl]-2,4-dichlorophenyl]methoxy]-4-chloro-2-formylphenoxy]methyl]pyridine-3-carbonitrile (PubChem CID 129020485) has the molecular formula C31H24BrCl3N2O4 and a molecular weight of 674.81 g/mol. Its IUPAC name is 5-[[5-[[3-[3-(3-bromopropoxy)-2-methylphenyl]-2,4-dichlorophenyl]methoxy]-4-chloro-2-formylphenoxy]methyl]pyridine-3-carbonitrile.

Molecular Properties

• Compound Name: 5-[[5-[[3-[3-(3-bromopropoxy)-2-methylphenyl]-2,4-dichlorophenyl]methoxy]-4-chloro-2-formylphenoxy]methyl]pyridine-3-carbonitrile
• PubChem CID: 129020485
• Molecular Formula: C31H24BrCl3N2O4
• Molecular Weight: 674.81 g/mol
• Exact Mass: 672.00
• IUPAC Name: 5-[[5-[[3-[3-(3-bromopropoxy)-2-methylphenyl]-2,4-dichlorophenyl]methoxy]-4-chloro-2-formylphenoxy]methyl]pyridine-3-carbonitrile
• SMILES: Cc1c(OCCCBr)cccc1-c1c(Cl)ccc(COc2cc(OCc3cncc(C#N)c3)c(C=O)cc2Cl)c1Cl
• InChI: InChI=1S/C31H24BrCl3N2O4/c1-19-24(4-2-5-27(19)39-9-3-8-32)30-25(33)7-6-22(31(30)35)18-41-29-12-28(23(16-38)11-26(29)34)40-17-21-10-20(13-36)14-37-15-21/h2,4-7,10-12,14-16H,3,8-9,17-18H2,1H3
• InChIKey: FCUJZBBYBFVOJH-UHFFFAOYSA-N
• XLogP: 9.02
• TPSA: 81.44 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	674.81
LogP ≤ 5	9.02
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[[5-[[3-[3-(3-bromopropoxy)-2-methylphenyl]-2,4-dichlorophenyl]methoxy]-4-chloro-2-formylphenoxy]methyl]pyridine-3-carbonitrile?

The IUPAC name of 5-[[5-[[3-[3-(3-bromopropoxy)-2-methylphenyl]-2,4-dichlorophenyl]methoxy]-4-chloro-2-formylphenoxy]methyl]pyridine-3-carbonitrile (CID 129020485) is 5-[[5-[[3-[3-(3-bromopropoxy)-2-methylphenyl]-2,4-dichlorophenyl]methoxy]-4-chloro-2-formylphenoxy]methyl]pyridine-3-carbonitrile.

What is the SMILES notation for 5-[[5-[[3-[3-(3-bromopropoxy)-2-methylphenyl]-2,4-dichlorophenyl]methoxy]-4-chloro-2-formylphenoxy]methyl]pyridine-3-carbonitrile?

The canonical SMILES for 5-[[5-[[3-[3-(3-bromopropoxy)-2-methylphenyl]-2,4-dichlorophenyl]methoxy]-4-chloro-2-formylphenoxy]methyl]pyridine-3-carbonitrile is Cc1c(OCCCBr)cccc1-c1c(Cl)ccc(COc2cc(OCc3cncc(C#N)c3)c(C=O)cc2Cl)c1Cl.

What is the InChIKey of 5-[[5-[[3-[3-(3-bromopropoxy)-2-methylphenyl]-2,4-dichlorophenyl]methoxy]-4-chloro-2-formylphenoxy]methyl]pyridine-3-carbonitrile?

The InChIKey is FCUJZBBYBFVOJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H24BrCl3N2O4/c1-19-24(4-2-5-27(19)39-9-3-8-32)30-25(33)7-6-22(31(30)35)18-41-29-12-28(23(16-38)11-26(29)34)40-17-21-10-20(13-36)14-37-15-21/h2,4-7,10-12,14-16H,3,8-9,17-18H2,1H3.

What are the key properties of 5-[[5-[[3-[3-(3-bromopropoxy)-2-methylphenyl]-2,4-dichlorophenyl]methoxy]-4-chloro-2-formylphenoxy]methyl]pyridine-3-carbonitrile?

5-[[5-[[3-[3-(3-bromopropoxy)-2-methylphenyl]-2,4-dichlorophenyl]methoxy]-4-chloro-2-formylphenoxy]methyl]pyridine-3-carbonitrile has a molecular weight of 674.81 g/mol, XLogP of 9.02, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[5-[[3-[3-(3-bromopropoxy)-2-methylphenyl]-2,4-dichlorophenyl]methoxy]-4-chloro-2-formylphenoxy]methyl]pyridine-3-carbonitrile is sourced from PubChem (CID 129020485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).