4-chloro-5-[(2E)-2-[[4-[(3-methylphenyl)methoxy]phenyl]methylidene]hydrazinyl]-2-phenylpyridazin-3-one

C25H21ClN4O2 — CID 110339788

About 4-chloro-5-[(2E)-2-[[4-[(3-methylphenyl)methoxy]phenyl]methylidene]hydrazinyl]-2-phenylpyridazin-3-one

4-chloro-5-[(2E)-2-[[4-[(3-methylphenyl)methoxy]phenyl]methylidene]hydrazinyl]-2-phenylpyridazin-3-one (PubChem CID 110339788) has the molecular formula C25H21ClN4O2 and a molecular weight of 444.92 g/mol. Its IUPAC name is 4-chloro-5-[(2E)-2-[[4-[(3-methylphenyl)methoxy]phenyl]methylidene]hydrazinyl]-2-phenylpyridazin-3-one.

Molecular Properties

• Compound Name: 4-chloro-5-[(2E)-2-[[4-[(3-methylphenyl)methoxy]phenyl]methylidene]hydrazinyl]-2-phenylpyridazin-3-one
• PubChem CID: 110339788
• Molecular Formula: C25H21ClN4O2
• Molecular Weight: 444.92 g/mol
• Exact Mass: 444.14
• IUPAC Name: 4-chloro-5-[(2E)-2-[[4-[(3-methylphenyl)methoxy]phenyl]methylidene]hydrazinyl]-2-phenylpyridazin-3-one
• SMILES: Cc1cccc(COc2ccc(/C=N/Nc3cnn(-c4ccccc4)c(=O)c3Cl)cc2)c1
• InChI: InChI=1S/C25H21ClN4O2/c1-18-6-5-7-20(14-18)17-32-22-12-10-19(11-13-22)15-27-29-23-16-28-30(25(31)24(23)26)21-8-3-2-4-9-21/h2-16,29H,17H2,1H3/b27-15+
• InChIKey: CJFBWOVPPRFAGW-JFLMPSFJSA-N
• XLogP: 5.22
• TPSA: 68.51 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	444.92
LogP ≤ 5	5.22
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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 4-chloro-5-[(2E)-2-[[4-[(3-methylphenyl)methoxy]phenyl]methylidene]hydrazinyl]-2-phenylpyridazin-3-one?

The IUPAC name of 4-chloro-5-[(2E)-2-[[4-[(3-methylphenyl)methoxy]phenyl]methylidene]hydrazinyl]-2-phenylpyridazin-3-one (CID 110339788) is 4-chloro-5-[(2E)-2-[[4-[(3-methylphenyl)methoxy]phenyl]methylidene]hydrazinyl]-2-phenylpyridazin-3-one.

What is the SMILES notation for 4-chloro-5-[(2E)-2-[[4-[(3-methylphenyl)methoxy]phenyl]methylidene]hydrazinyl]-2-phenylpyridazin-3-one?

The canonical SMILES for 4-chloro-5-[(2E)-2-[[4-[(3-methylphenyl)methoxy]phenyl]methylidene]hydrazinyl]-2-phenylpyridazin-3-one is Cc1cccc(COc2ccc(/C=N/Nc3cnn(-c4ccccc4)c(=O)c3Cl)cc2)c1.

What is the InChIKey of 4-chloro-5-[(2E)-2-[[4-[(3-methylphenyl)methoxy]phenyl]methylidene]hydrazinyl]-2-phenylpyridazin-3-one?

The InChIKey is CJFBWOVPPRFAGW-JFLMPSFJSA-N. The full InChI is InChI=1S/C25H21ClN4O2/c1-18-6-5-7-20(14-18)17-32-22-12-10-19(11-13-22)15-27-29-23-16-28-30(25(31)24(23)26)21-8-3-2-4-9-21/h2-16,29H,17H2,1H3/b27-15+.

What are the key properties of 4-chloro-5-[(2E)-2-[[4-[(3-methylphenyl)methoxy]phenyl]methylidene]hydrazinyl]-2-phenylpyridazin-3-one?

4-chloro-5-[(2E)-2-[[4-[(3-methylphenyl)methoxy]phenyl]methylidene]hydrazinyl]-2-phenylpyridazin-3-one has a molecular weight of 444.92 g/mol, XLogP of 5.22, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-chloro-5-[(2E)-2-[[4-[(3-methylphenyl)methoxy]phenyl]methylidene]hydrazinyl]-2-phenylpyridazin-3-one is sourced from PubChem (CID 110339788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).