2-[(4-chlorophenyl)methoxy]-N-[(E)-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]methylideneamino]benzamide

C31H25ClN4O2 — CID 51061040

About 2-[(4-chlorophenyl)methoxy]-N-[(E)-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]methylideneamino]benzamide

2-[(4-chlorophenyl)methoxy]-N-[(E)-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]methylideneamino]benzamide (PubChem CID 51061040) has the molecular formula C31H25ClN4O2 and a molecular weight of 521.02 g/mol. Its IUPAC name is 2-[(4-chlorophenyl)methoxy]-N-[(E)-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]methylideneamino]benzamide.

Molecular Properties

• Compound Name: 2-[(4-chlorophenyl)methoxy]-N-[(E)-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]methylideneamino]benzamide
• PubChem CID: 51061040
• Molecular Formula: C31H25ClN4O2
• Molecular Weight: 521.02 g/mol
• Exact Mass: 520.17
• IUPAC Name: 2-[(4-chlorophenyl)methoxy]-N-[(E)-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]methylideneamino]benzamide
• SMILES: Cc1ccc(-c2nn(-c3ccccc3)cc2/C=N/NC(=O)c2ccccc2OCc2ccc(Cl)cc2)cc1
• InChI: InChI=1S/C31H25ClN4O2/c1-22-11-15-24(16-12-22)30-25(20-36(35-30)27-7-3-2-4-8-27)19-33-34-31(37)28-9-5-6-10-29(28)38-21-23-13-17-26(32)18-14-23/h2-20H,21H2,1H3,(H,34,37)/b33-19+
• InChIKey: BSPRRTFOIVGTKG-HNSNBQBZSA-N
• XLogP: 6.84
• TPSA: 68.51 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	521.02
LogP ≤ 5	6.84
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

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-[(4-chlorophenyl)methoxy]-N-[(E)-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]methylideneamino]benzamide?

The IUPAC name of 2-[(4-chlorophenyl)methoxy]-N-[(E)-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]methylideneamino]benzamide (CID 51061040) is 2-[(4-chlorophenyl)methoxy]-N-[(E)-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]methylideneamino]benzamide.

What is the SMILES notation for 2-[(4-chlorophenyl)methoxy]-N-[(E)-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]methylideneamino]benzamide?

The canonical SMILES for 2-[(4-chlorophenyl)methoxy]-N-[(E)-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]methylideneamino]benzamide is Cc1ccc(-c2nn(-c3ccccc3)cc2/C=N/NC(=O)c2ccccc2OCc2ccc(Cl)cc2)cc1.

What is the InChIKey of 2-[(4-chlorophenyl)methoxy]-N-[(E)-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]methylideneamino]benzamide?

The InChIKey is BSPRRTFOIVGTKG-HNSNBQBZSA-N. The full InChI is InChI=1S/C31H25ClN4O2/c1-22-11-15-24(16-12-22)30-25(20-36(35-30)27-7-3-2-4-8-27)19-33-34-31(37)28-9-5-6-10-29(28)38-21-23-13-17-26(32)18-14-23/h2-20H,21H2,1H3,(H,34,37)/b33-19+.

What are the key properties of 2-[(4-chlorophenyl)methoxy]-N-[(E)-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]methylideneamino]benzamide?

2-[(4-chlorophenyl)methoxy]-N-[(E)-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]methylideneamino]benzamide has a molecular weight of 521.02 g/mol, XLogP of 6.84, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(4-chlorophenyl)methoxy]-N-[(E)-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]methylideneamino]benzamide is sourced from PubChem (CID 51061040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).