(5E)-5-[(4-methoxyphenyl)methylidene]-3-[[4-[[(4E)-4-[(4-methoxyphenyl)methylidene]-5-oxo-2-phenylimidazol-1-yl]amino]phthalazin-1-yl]amino]-2-phenylimidazol-4-one

C42H32N8O4 — CID 99668741

About (5E)-5-[(4-methoxyphenyl)methylidene]-3-[[4-[[(4E)-4-[(4-methoxyphenyl)methylidene]-5-oxo-2-phenylimidazol-1-yl]amino]phthalazin-1-yl]amino]-2-phenylimidazol-4-one

(5E)-5-[(4-methoxyphenyl)methylidene]-3-[[4-[[(4E)-4-[(4-methoxyphenyl)methylidene]-5-oxo-2-phenylimidazol-1-yl]amino]phthalazin-1-yl]amino]-2-phenylimidazol-4-one (PubChem CID 99668741) has the molecular formula C42H32N8O4 and a molecular weight of 712.77 g/mol. Its IUPAC name is (5E)-5-[(4-methoxyphenyl)methylidene]-3-[[4-[[(4E)-4-[(4-methoxyphenyl)methylidene]-5-oxo-2-phenylimidazol-1-yl]amino]phthalazin-1-yl]amino]-2-phenylimidazol-4-one.

Molecular Properties

• Compound Name: (5E)-5-[(4-methoxyphenyl)methylidene]-3-[[4-[[(4E)-4-[(4-methoxyphenyl)methylidene]-5-oxo-2-phenylimidazol-1-yl]amino]phthalazin-1-yl]amino]-2-phenylimidazol-4-one
• PubChem CID: 99668741
• Molecular Formula: C42H32N8O4
• Molecular Weight: 712.77 g/mol
• Exact Mass: 712.25
• IUPAC Name: (5E)-5-[(4-methoxyphenyl)methylidene]-3-[[4-[[(4E)-4-[(4-methoxyphenyl)methylidene]-5-oxo-2-phenylimidazol-1-yl]amino]phthalazin-1-yl]amino]-2-phenylimidazol-4-one
• SMILES: COc1ccc(/C=C2/N=C(c3ccccc3)N(Nc3nnc(NN4C(=O)/C(=C\c5ccc(OC)cc5)N=C4c4ccccc4)c4ccccc34)C2=O)cc1
• InChI: InChI=1S/C42H32N8O4/c1-53-31-21-17-27(18-22-31)25-35-41(51)49(39(43-35)29-11-5-3-6-12-29)47-37-33-15-9-10-16-34(33)38(46-45-37)48-50-40(30-13-7-4-8-14-30)44-36(42(50)52)26-28-19-23-32(54-2)24-20-28/h3-26H,1-2H3,(H,45,47)(H,46,48)/b35-25+,36-26+
• InChIKey: VMHVVCDZFMOAQS-DKKRNIPZSA-N
• XLogP: 6.96
• TPSA: 133.64 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	712.77
LogP ≤ 5	6.96
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (5E)-5-[(4-methoxyphenyl)methylidene]-3-[[4-[[(4E)-4-[(4-methoxyphenyl)methylidene]-5-oxo-2-phenylimidazol-1-yl]amino]phthalazin-1-yl]amino]-2-phenylimidazol-4-one?

The IUPAC name of (5E)-5-[(4-methoxyphenyl)methylidene]-3-[[4-[[(4E)-4-[(4-methoxyphenyl)methylidene]-5-oxo-2-phenylimidazol-1-yl]amino]phthalazin-1-yl]amino]-2-phenylimidazol-4-one (CID 99668741) is (5E)-5-[(4-methoxyphenyl)methylidene]-3-[[4-[[(4E)-4-[(4-methoxyphenyl)methylidene]-5-oxo-2-phenylimidazol-1-yl]amino]phthalazin-1-yl]amino]-2-phenylimidazol-4-one.

What is the SMILES notation for (5E)-5-[(4-methoxyphenyl)methylidene]-3-[[4-[[(4E)-4-[(4-methoxyphenyl)methylidene]-5-oxo-2-phenylimidazol-1-yl]amino]phthalazin-1-yl]amino]-2-phenylimidazol-4-one?

The canonical SMILES for (5E)-5-[(4-methoxyphenyl)methylidene]-3-[[4-[[(4E)-4-[(4-methoxyphenyl)methylidene]-5-oxo-2-phenylimidazol-1-yl]amino]phthalazin-1-yl]amino]-2-phenylimidazol-4-one is COc1ccc(/C=C2/N=C(c3ccccc3)N(Nc3nnc(NN4C(=O)/C(=C\c5ccc(OC)cc5)N=C4c4ccccc4)c4ccccc34)C2=O)cc1.

What is the InChIKey of (5E)-5-[(4-methoxyphenyl)methylidene]-3-[[4-[[(4E)-4-[(4-methoxyphenyl)methylidene]-5-oxo-2-phenylimidazol-1-yl]amino]phthalazin-1-yl]amino]-2-phenylimidazol-4-one?

The InChIKey is VMHVVCDZFMOAQS-DKKRNIPZSA-N. The full InChI is InChI=1S/C42H32N8O4/c1-53-31-21-17-27(18-22-31)25-35-41(51)49(39(43-35)29-11-5-3-6-12-29)47-37-33-15-9-10-16-34(33)38(46-45-37)48-50-40(30-13-7-4-8-14-30)44-36(42(50)52)26-28-19-23-32(54-2)24-20-28/h3-26H,1-2H3,(H,45,47)(H,46,48)/b35-25+,36-26+.

What are the key properties of (5E)-5-[(4-methoxyphenyl)methylidene]-3-[[4-[[(4E)-4-[(4-methoxyphenyl)methylidene]-5-oxo-2-phenylimidazol-1-yl]amino]phthalazin-1-yl]amino]-2-phenylimidazol-4-one?

(5E)-5-[(4-methoxyphenyl)methylidene]-3-[[4-[[(4E)-4-[(4-methoxyphenyl)methylidene]-5-oxo-2-phenylimidazol-1-yl]amino]phthalazin-1-yl]amino]-2-phenylimidazol-4-one has a molecular weight of 712.77 g/mol, XLogP of 6.96, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-5-[(4-methoxyphenyl)methylidene]-3-[[4-[[(4E)-4-[(4-methoxyphenyl)methylidene]-5-oxo-2-phenylimidazol-1-yl]amino]phthalazin-1-yl]amino]-2-phenylimidazol-4-one is sourced from PubChem (CID 99668741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).