4-[(4-methylphenyl)methoxy]-N-[(E)-[1-phenyl-3-(4-propoxyphenyl)pyrazol-4-yl]methylideneamino]benzamide

C34H32N4O3 — CID 45055061

About 4-[(4-methylphenyl)methoxy]-N-[(E)-[1-phenyl-3-(4-propoxyphenyl)pyrazol-4-yl]methylideneamino]benzamide

4-[(4-methylphenyl)methoxy]-N-[(E)-[1-phenyl-3-(4-propoxyphenyl)pyrazol-4-yl]methylideneamino]benzamide (PubChem CID 45055061) has the molecular formula C34H32N4O3 and a molecular weight of 544.66 g/mol. Its IUPAC name is 4-[(4-methylphenyl)methoxy]-N-[(E)-[1-phenyl-3-(4-propoxyphenyl)pyrazol-4-yl]methylideneamino]benzamide.

Molecular Properties

• Compound Name: 4-[(4-methylphenyl)methoxy]-N-[(E)-[1-phenyl-3-(4-propoxyphenyl)pyrazol-4-yl]methylideneamino]benzamide
• PubChem CID: 45055061
• Molecular Formula: C34H32N4O3
• Molecular Weight: 544.66 g/mol
• Exact Mass: 544.25
• IUPAC Name: 4-[(4-methylphenyl)methoxy]-N-[(E)-[1-phenyl-3-(4-propoxyphenyl)pyrazol-4-yl]methylideneamino]benzamide
• SMILES: CCCOc1ccc(-c2nn(-c3ccccc3)cc2/C=N/NC(=O)c2ccc(OCc3ccc(C)cc3)cc2)cc1
• InChI: InChI=1S/C34H32N4O3/c1-3-21-40-31-17-13-27(14-18-31)33-29(23-38(37-33)30-7-5-4-6-8-30)22-35-36-34(39)28-15-19-32(20-16-28)41-24-26-11-9-25(2)10-12-26/h4-20,22-23H,3,21,24H2,1-2H3,(H,36,39)/b35-22+
• InChIKey: XQLOTRSMXJLBLE-FADJLKOXSA-N
• XLogP: 6.98
• TPSA: 77.74 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	544.66
LogP ≤ 5	6.98
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-[(4-methylphenyl)methoxy]-N-[(E)-[1-phenyl-3-(4-propoxyphenyl)pyrazol-4-yl]methylideneamino]benzamide?

The IUPAC name of 4-[(4-methylphenyl)methoxy]-N-[(E)-[1-phenyl-3-(4-propoxyphenyl)pyrazol-4-yl]methylideneamino]benzamide (CID 45055061) is 4-[(4-methylphenyl)methoxy]-N-[(E)-[1-phenyl-3-(4-propoxyphenyl)pyrazol-4-yl]methylideneamino]benzamide.

What is the SMILES notation for 4-[(4-methylphenyl)methoxy]-N-[(E)-[1-phenyl-3-(4-propoxyphenyl)pyrazol-4-yl]methylideneamino]benzamide?

The canonical SMILES for 4-[(4-methylphenyl)methoxy]-N-[(E)-[1-phenyl-3-(4-propoxyphenyl)pyrazol-4-yl]methylideneamino]benzamide is CCCOc1ccc(-c2nn(-c3ccccc3)cc2/C=N/NC(=O)c2ccc(OCc3ccc(C)cc3)cc2)cc1.

What is the InChIKey of 4-[(4-methylphenyl)methoxy]-N-[(E)-[1-phenyl-3-(4-propoxyphenyl)pyrazol-4-yl]methylideneamino]benzamide?

The InChIKey is XQLOTRSMXJLBLE-FADJLKOXSA-N. The full InChI is InChI=1S/C34H32N4O3/c1-3-21-40-31-17-13-27(14-18-31)33-29(23-38(37-33)30-7-5-4-6-8-30)22-35-36-34(39)28-15-19-32(20-16-28)41-24-26-11-9-25(2)10-12-26/h4-20,22-23H,3,21,24H2,1-2H3,(H,36,39)/b35-22+.

What are the key properties of 4-[(4-methylphenyl)methoxy]-N-[(E)-[1-phenyl-3-(4-propoxyphenyl)pyrazol-4-yl]methylideneamino]benzamide?

4-[(4-methylphenyl)methoxy]-N-[(E)-[1-phenyl-3-(4-propoxyphenyl)pyrazol-4-yl]methylideneamino]benzamide has a molecular weight of 544.66 g/mol, XLogP of 6.98, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(4-methylphenyl)methoxy]-N-[(E)-[1-phenyl-3-(4-propoxyphenyl)pyrazol-4-yl]methylideneamino]benzamide is sourced from PubChem (CID 45055061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).