4-[(E)-[[2-[(2E)-2-[(2,4-dihydroxyphenyl)methylidene]hydrazinyl]quinazolin-4-yl]hydrazinylidene]methyl]benzene-1,3-diol

C22H18N6O4 — CID 137185504

About 4-[(E)-[[2-[(2E)-2-[(2,4-dihydroxyphenyl)methylidene]hydrazinyl]quinazolin-4-yl]hydrazinylidene]methyl]benzene-1,3-diol

4-[(E)-[[2-[(2E)-2-[(2,4-dihydroxyphenyl)methylidene]hydrazinyl]quinazolin-4-yl]hydrazinylidene]methyl]benzene-1,3-diol (PubChem CID 137185504) has the molecular formula C22H18N6O4 and a molecular weight of 430.42 g/mol. Its IUPAC name is 4-[(E)-[[2-[(2E)-2-[(2,4-dihydroxyphenyl)methylidene]hydrazinyl]quinazolin-4-yl]hydrazinylidene]methyl]benzene-1,3-diol.

Molecular Properties

• Compound Name: 4-[(E)-[[2-[(2E)-2-[(2,4-dihydroxyphenyl)methylidene]hydrazinyl]quinazolin-4-yl]hydrazinylidene]methyl]benzene-1,3-diol
• PubChem CID: 137185504
• Molecular Formula: C22H18N6O4
• Molecular Weight: 430.42 g/mol
• Exact Mass: 430.14
• IUPAC Name: 4-[(E)-[[2-[(2E)-2-[(2,4-dihydroxyphenyl)methylidene]hydrazinyl]quinazolin-4-yl]hydrazinylidene]methyl]benzene-1,3-diol
• SMILES: Oc1ccc(/C=N/Nc2nc(N/N=C/c3ccc(O)cc3O)c3ccccc3n2)c(O)c1
• InChI: InChI=1S/C22H18N6O4/c29-15-7-5-13(19(31)9-15)11-23-27-21-17-3-1-2-4-18(17)25-22(26-21)28-24-12-14-6-8-16(30)10-20(14)32/h1-12,29-32H,(H2,25,26,27,28)/b23-11+,24-12+
• InChIKey: WQRFEGVYZCMOGI-ASIDMNOUSA-N
• XLogP: 3.34
• TPSA: 155.48 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	430.42
LogP ≤ 5	3.34
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'hzone_phenol_B(215)', 'substructure': 'N/A'}, {'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-[(E)-[[2-[(2E)-2-[(2,4-dihydroxyphenyl)methylidene]hydrazinyl]quinazolin-4-yl]hydrazinylidene]methyl]benzene-1,3-diol?

The IUPAC name of 4-[(E)-[[2-[(2E)-2-[(2,4-dihydroxyphenyl)methylidene]hydrazinyl]quinazolin-4-yl]hydrazinylidene]methyl]benzene-1,3-diol (CID 137185504) is 4-[(E)-[[2-[(2E)-2-[(2,4-dihydroxyphenyl)methylidene]hydrazinyl]quinazolin-4-yl]hydrazinylidene]methyl]benzene-1,3-diol.

What is the SMILES notation for 4-[(E)-[[2-[(2E)-2-[(2,4-dihydroxyphenyl)methylidene]hydrazinyl]quinazolin-4-yl]hydrazinylidene]methyl]benzene-1,3-diol?

The canonical SMILES for 4-[(E)-[[2-[(2E)-2-[(2,4-dihydroxyphenyl)methylidene]hydrazinyl]quinazolin-4-yl]hydrazinylidene]methyl]benzene-1,3-diol is Oc1ccc(/C=N/Nc2nc(N/N=C/c3ccc(O)cc3O)c3ccccc3n2)c(O)c1.

What is the InChIKey of 4-[(E)-[[2-[(2E)-2-[(2,4-dihydroxyphenyl)methylidene]hydrazinyl]quinazolin-4-yl]hydrazinylidene]methyl]benzene-1,3-diol?

The InChIKey is WQRFEGVYZCMOGI-ASIDMNOUSA-N. The full InChI is InChI=1S/C22H18N6O4/c29-15-7-5-13(19(31)9-15)11-23-27-21-17-3-1-2-4-18(17)25-22(26-21)28-24-12-14-6-8-16(30)10-20(14)32/h1-12,29-32H,(H2,25,26,27,28)/b23-11+,24-12+.

What are the key properties of 4-[(E)-[[2-[(2E)-2-[(2,4-dihydroxyphenyl)methylidene]hydrazinyl]quinazolin-4-yl]hydrazinylidene]methyl]benzene-1,3-diol?

4-[(E)-[[2-[(2E)-2-[(2,4-dihydroxyphenyl)methylidene]hydrazinyl]quinazolin-4-yl]hydrazinylidene]methyl]benzene-1,3-diol has a molecular weight of 430.42 g/mol, XLogP of 3.34, 6 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(E)-[[2-[(2E)-2-[(2,4-dihydroxyphenyl)methylidene]hydrazinyl]quinazolin-4-yl]hydrazinylidene]methyl]benzene-1,3-diol is sourced from PubChem (CID 137185504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).