4-[(2,4-dichlorophenyl)methoxy]-N-[(E)-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]methylideneamino]benzamide

C31H24Cl2N4O3 — CID 51061895

About 4-[(2,4-dichlorophenyl)methoxy]-N-[(E)-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]methylideneamino]benzamide

4-[(2,4-dichlorophenyl)methoxy]-N-[(E)-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]methylideneamino]benzamide (PubChem CID 51061895) has the molecular formula C31H24Cl2N4O3 and a molecular weight of 571.46 g/mol. Its IUPAC name is 4-[(2,4-dichlorophenyl)methoxy]-N-[(E)-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]methylideneamino]benzamide.

Molecular Properties

• Compound Name: 4-[(2,4-dichlorophenyl)methoxy]-N-[(E)-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]methylideneamino]benzamide
• PubChem CID: 51061895
• Molecular Formula: C31H24Cl2N4O3
• Molecular Weight: 571.46 g/mol
• Exact Mass: 570.12
• IUPAC Name: 4-[(2,4-dichlorophenyl)methoxy]-N-[(E)-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]methylideneamino]benzamide
• SMILES: COc1ccc(-c2nn(-c3ccccc3)cc2/C=N/NC(=O)c2ccc(OCc3ccc(Cl)cc3Cl)cc2)cc1
• InChI: InChI=1S/C31H24Cl2N4O3/c1-39-27-13-8-21(9-14-27)30-24(19-37(36-30)26-5-3-2-4-6-26)18-34-35-31(38)22-10-15-28(16-11-22)40-20-23-7-12-25(32)17-29(23)33/h2-19H,20H2,1H3,(H,35,38)/b34-18+
• InChIKey: LLFWISCEANVPMW-FABQOPTDSA-N
• XLogP: 7.20
• TPSA: 77.74 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	571.46
LogP ≤ 5	7.20
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-[(2,4-dichlorophenyl)methoxy]-N-[(E)-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]methylideneamino]benzamide?

The IUPAC name of 4-[(2,4-dichlorophenyl)methoxy]-N-[(E)-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]methylideneamino]benzamide (CID 51061895) is 4-[(2,4-dichlorophenyl)methoxy]-N-[(E)-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]methylideneamino]benzamide.

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

The canonical SMILES for 4-[(2,4-dichlorophenyl)methoxy]-N-[(E)-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]methylideneamino]benzamide is COc1ccc(-c2nn(-c3ccccc3)cc2/C=N/NC(=O)c2ccc(OCc3ccc(Cl)cc3Cl)cc2)cc1.

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

The InChIKey is LLFWISCEANVPMW-FABQOPTDSA-N. The full InChI is InChI=1S/C31H24Cl2N4O3/c1-39-27-13-8-21(9-14-27)30-24(19-37(36-30)26-5-3-2-4-6-26)18-34-35-31(38)22-10-15-28(16-11-22)40-20-23-7-12-25(32)17-29(23)33/h2-19H,20H2,1H3,(H,35,38)/b34-18+.

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

4-[(2,4-dichlorophenyl)methoxy]-N-[(E)-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]methylideneamino]benzamide has a molecular weight of 571.46 g/mol, XLogP of 7.20, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(2,4-dichlorophenyl)methoxy]-N-[(E)-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]methylideneamino]benzamide is sourced from PubChem (CID 51061895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).