2-[2-[[3-bromo-4-[(2-cyanophenyl)methoxy]-5-ethoxyphenyl]methylidene]hydrazinyl]-4-(methoxymethyl)-6-methylpyridine-3-carbonitrile

C26H24BrN5O3 — CID 71820444

About 2-[2-[[3-bromo-4-[(2-cyanophenyl)methoxy]-5-ethoxyphenyl]methylidene]hydrazinyl]-4-(methoxymethyl)-6-methylpyridine-3-carbonitrile

2-[2-[[3-bromo-4-[(2-cyanophenyl)methoxy]-5-ethoxyphenyl]methylidene]hydrazinyl]-4-(methoxymethyl)-6-methylpyridine-3-carbonitrile (PubChem CID 71820444) has the molecular formula C26H24BrN5O3 and a molecular weight of 534.41 g/mol. Its IUPAC name is 2-[2-[[3-bromo-4-[(2-cyanophenyl)methoxy]-5-ethoxyphenyl]methylidene]hydrazinyl]-4-(methoxymethyl)-6-methylpyridine-3-carbonitrile.

Molecular Properties

• Compound Name: 2-[2-[[3-bromo-4-[(2-cyanophenyl)methoxy]-5-ethoxyphenyl]methylidene]hydrazinyl]-4-(methoxymethyl)-6-methylpyridine-3-carbonitrile
• PubChem CID: 71820444
• Molecular Formula: C26H24BrN5O3
• Molecular Weight: 534.41 g/mol
• Exact Mass: 533.11
• IUPAC Name: 2-[2-[[3-bromo-4-[(2-cyanophenyl)methoxy]-5-ethoxyphenyl]methylidene]hydrazinyl]-4-(methoxymethyl)-6-methylpyridine-3-carbonitrile
• SMILES: CCOc1cc(C=NNc2nc(C)cc(COC)c2C#N)cc(Br)c1OCc1ccccc1C#N
• InChI: InChI=1S/C26H24BrN5O3/c1-4-34-24-11-18(10-23(27)25(24)35-16-20-8-6-5-7-19(20)12-28)14-30-32-26-22(13-29)21(15-33-3)9-17(2)31-26/h5-11,14H,4,15-16H2,1-3H3,(H,31,32)
• InChIKey: ZOENJFJSOJLAMI-UHFFFAOYSA-N
• XLogP: 5.47
• TPSA: 112.55 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	534.41
LogP ≤ 5	5.47
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[3-bromo-4-[(2-cyanophenyl)methoxy]-5-ethoxyphenyl]methylidene]hydrazinyl]-4-(methoxymethyl)-6-methylpyridine-3-carbonitrile?

The IUPAC name of 2-[2-[[3-bromo-4-[(2-cyanophenyl)methoxy]-5-ethoxyphenyl]methylidene]hydrazinyl]-4-(methoxymethyl)-6-methylpyridine-3-carbonitrile (CID 71820444) is 2-[2-[[3-bromo-4-[(2-cyanophenyl)methoxy]-5-ethoxyphenyl]methylidene]hydrazinyl]-4-(methoxymethyl)-6-methylpyridine-3-carbonitrile.

What is the SMILES notation for 2-[2-[[3-bromo-4-[(2-cyanophenyl)methoxy]-5-ethoxyphenyl]methylidene]hydrazinyl]-4-(methoxymethyl)-6-methylpyridine-3-carbonitrile?

The canonical SMILES for 2-[2-[[3-bromo-4-[(2-cyanophenyl)methoxy]-5-ethoxyphenyl]methylidene]hydrazinyl]-4-(methoxymethyl)-6-methylpyridine-3-carbonitrile is CCOc1cc(C=NNc2nc(C)cc(COC)c2C#N)cc(Br)c1OCc1ccccc1C#N.

What is the InChIKey of 2-[2-[[3-bromo-4-[(2-cyanophenyl)methoxy]-5-ethoxyphenyl]methylidene]hydrazinyl]-4-(methoxymethyl)-6-methylpyridine-3-carbonitrile?

The InChIKey is ZOENJFJSOJLAMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24BrN5O3/c1-4-34-24-11-18(10-23(27)25(24)35-16-20-8-6-5-7-19(20)12-28)14-30-32-26-22(13-29)21(15-33-3)9-17(2)31-26/h5-11,14H,4,15-16H2,1-3H3,(H,31,32).

What are the key properties of 2-[2-[[3-bromo-4-[(2-cyanophenyl)methoxy]-5-ethoxyphenyl]methylidene]hydrazinyl]-4-(methoxymethyl)-6-methylpyridine-3-carbonitrile?

2-[2-[[3-bromo-4-[(2-cyanophenyl)methoxy]-5-ethoxyphenyl]methylidene]hydrazinyl]-4-(methoxymethyl)-6-methylpyridine-3-carbonitrile has a molecular weight of 534.41 g/mol, XLogP of 5.47, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[[3-bromo-4-[(2-cyanophenyl)methoxy]-5-ethoxyphenyl]methylidene]hydrazinyl]-4-(methoxymethyl)-6-methylpyridine-3-carbonitrile is sourced from PubChem (CID 71820444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).