4-methoxy-N-[[4-[3-(4-methoxyphenyl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]phenyl]methylideneamino]benzamide

C32H30N4O3 — CID 3808856

About 4-methoxy-N-[[4-[3-(4-methoxyphenyl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]phenyl]methylideneamino]benzamide

4-methoxy-N-[[4-[3-(4-methoxyphenyl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]phenyl]methylideneamino]benzamide (PubChem CID 3808856) has the molecular formula C32H30N4O3 and a molecular weight of 518.62 g/mol. Its IUPAC name is 4-methoxy-N-[[4-[3-(4-methoxyphenyl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]phenyl]methylideneamino]benzamide.

Molecular Properties

• Compound Name: 4-methoxy-N-[[4-[3-(4-methoxyphenyl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]phenyl]methylideneamino]benzamide
• PubChem CID: 3808856
• Molecular Formula: C32H30N4O3
• Molecular Weight: 518.62 g/mol
• Exact Mass: 518.23
• IUPAC Name: 4-methoxy-N-[[4-[3-(4-methoxyphenyl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]phenyl]methylideneamino]benzamide
• SMILES: COc1ccc(C(=O)NN=Cc2ccc(N3N=C(c4ccc(C)cc4)CC3c3ccc(OC)cc3)cc2)cc1
• InChI: InChI=1S/C32H30N4O3/c1-22-4-8-24(9-5-22)30-20-31(25-10-16-28(38-2)17-11-25)36(35-30)27-14-6-23(7-15-27)21-33-34-32(37)26-12-18-29(39-3)19-13-26/h4-19,21,31H,20H2,1-3H3,(H,34,37)
• InChIKey: QYJWPSMDQLVFCQ-UHFFFAOYSA-N
• XLogP: 6.13
• TPSA: 75.52 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	518.62
LogP ≤ 5	6.13
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-methoxy-N-[[4-[3-(4-methoxyphenyl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]phenyl]methylideneamino]benzamide?

The IUPAC name of 4-methoxy-N-[[4-[3-(4-methoxyphenyl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]phenyl]methylideneamino]benzamide (CID 3808856) is 4-methoxy-N-[[4-[3-(4-methoxyphenyl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]phenyl]methylideneamino]benzamide.

What is the SMILES notation for 4-methoxy-N-[[4-[3-(4-methoxyphenyl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]phenyl]methylideneamino]benzamide?

The canonical SMILES for 4-methoxy-N-[[4-[3-(4-methoxyphenyl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]phenyl]methylideneamino]benzamide is COc1ccc(C(=O)NN=Cc2ccc(N3N=C(c4ccc(C)cc4)CC3c3ccc(OC)cc3)cc2)cc1.

What is the InChIKey of 4-methoxy-N-[[4-[3-(4-methoxyphenyl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]phenyl]methylideneamino]benzamide?

The InChIKey is QYJWPSMDQLVFCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H30N4O3/c1-22-4-8-24(9-5-22)30-20-31(25-10-16-28(38-2)17-11-25)36(35-30)27-14-6-23(7-15-27)21-33-34-32(37)26-12-18-29(39-3)19-13-26/h4-19,21,31H,20H2,1-3H3,(H,34,37).

What are the key properties of 4-methoxy-N-[[4-[3-(4-methoxyphenyl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]phenyl]methylideneamino]benzamide?

4-methoxy-N-[[4-[3-(4-methoxyphenyl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]phenyl]methylideneamino]benzamide has a molecular weight of 518.62 g/mol, XLogP of 6.13, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-methoxy-N-[[4-[3-(4-methoxyphenyl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]phenyl]methylideneamino]benzamide is sourced from PubChem (CID 3808856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).