propan-2-yl 4-[5-[(Z)-[[4-[(E)-[5-(4-propan-2-yloxycarbonylphenyl)furan-2-yl]methylideneamino]-1,2,4-triazol-3-yl]hydrazinylidene]methyl]furan-2-yl]benzoate

C32H30N6O6 — CID 98153716

About propan-2-yl 4-[5-[(Z)-[[4-[(E)-[5-(4-propan-2-yloxycarbonylphenyl)furan-2-yl]methylideneamino]-1,2,4-triazol-3-yl]hydrazinylidene]methyl]furan-2-yl]benzoate

propan-2-yl 4-[5-[(Z)-[[4-[(E)-[5-(4-propan-2-yloxycarbonylphenyl)furan-2-yl]methylideneamino]-1,2,4-triazol-3-yl]hydrazinylidene]methyl]furan-2-yl]benzoate (PubChem CID 98153716) has the molecular formula C32H30N6O6 and a molecular weight of 594.63 g/mol. Its IUPAC name is propan-2-yl 4-[5-[(Z)-[[4-[(E)-[5-(4-propan-2-yloxycarbonylphenyl)furan-2-yl]methylideneamino]-1,2,4-triazol-3-yl]hydrazinylidene]methyl]furan-2-yl]benzoate.

Molecular Properties

• Compound Name: propan-2-yl 4-[5-[(Z)-[[4-[(E)-[5-(4-propan-2-yloxycarbonylphenyl)furan-2-yl]methylideneamino]-1,2,4-triazol-3-yl]hydrazinylidene]methyl]furan-2-yl]benzoate
• PubChem CID: 98153716
• Molecular Formula: C32H30N6O6
• Molecular Weight: 594.63 g/mol
• Exact Mass: 594.22
• IUPAC Name: propan-2-yl 4-[5-[(Z)-[[4-[(E)-[5-(4-propan-2-yloxycarbonylphenyl)furan-2-yl]methylideneamino]-1,2,4-triazol-3-yl]hydrazinylidene]methyl]furan-2-yl]benzoate
• SMILES: CC(C)OC(=O)c1ccc(-c2ccc(/C=N\Nc3nncn3/N=C/c3ccc(-c4ccc(C(=O)OC(C)C)cc4)o3)o2)cc1
• InChI: InChI=1S/C32H30N6O6/c1-20(2)41-30(39)24-9-5-22(6-10-24)28-15-13-26(43-28)17-33-36-32-37-34-19-38(32)35-18-27-14-16-29(44-27)23-7-11-25(12-8-23)31(40)42-21(3)4/h5-21H,1-4H3,(H,36,37)/b33-17-,35-18+
• InChIKey: BMGRHSYABAWZHL-CJTMFQQISA-N
• XLogP: 6.26
• TPSA: 146.34 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 11
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	594.63
LogP ≤ 5	6.26
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

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 propan-2-yl 4-[5-[(Z)-[[4-[(E)-[5-(4-propan-2-yloxycarbonylphenyl)furan-2-yl]methylideneamino]-1,2,4-triazol-3-yl]hydrazinylidene]methyl]furan-2-yl]benzoate?

The IUPAC name of propan-2-yl 4-[5-[(Z)-[[4-[(E)-[5-(4-propan-2-yloxycarbonylphenyl)furan-2-yl]methylideneamino]-1,2,4-triazol-3-yl]hydrazinylidene]methyl]furan-2-yl]benzoate (CID 98153716) is propan-2-yl 4-[5-[(Z)-[[4-[(E)-[5-(4-propan-2-yloxycarbonylphenyl)furan-2-yl]methylideneamino]-1,2,4-triazol-3-yl]hydrazinylidene]methyl]furan-2-yl]benzoate.

What is the SMILES notation for propan-2-yl 4-[5-[(Z)-[[4-[(E)-[5-(4-propan-2-yloxycarbonylphenyl)furan-2-yl]methylideneamino]-1,2,4-triazol-3-yl]hydrazinylidene]methyl]furan-2-yl]benzoate?

The canonical SMILES for propan-2-yl 4-[5-[(Z)-[[4-[(E)-[5-(4-propan-2-yloxycarbonylphenyl)furan-2-yl]methylideneamino]-1,2,4-triazol-3-yl]hydrazinylidene]methyl]furan-2-yl]benzoate is CC(C)OC(=O)c1ccc(-c2ccc(/C=N\Nc3nncn3/N=C/c3ccc(-c4ccc(C(=O)OC(C)C)cc4)o3)o2)cc1.

What is the InChIKey of propan-2-yl 4-[5-[(Z)-[[4-[(E)-[5-(4-propan-2-yloxycarbonylphenyl)furan-2-yl]methylideneamino]-1,2,4-triazol-3-yl]hydrazinylidene]methyl]furan-2-yl]benzoate?

The InChIKey is BMGRHSYABAWZHL-CJTMFQQISA-N. The full InChI is InChI=1S/C32H30N6O6/c1-20(2)41-30(39)24-9-5-22(6-10-24)28-15-13-26(43-28)17-33-36-32-37-34-19-38(32)35-18-27-14-16-29(44-27)23-7-11-25(12-8-23)31(40)42-21(3)4/h5-21H,1-4H3,(H,36,37)/b33-17-,35-18+.

What are the key properties of propan-2-yl 4-[5-[(Z)-[[4-[(E)-[5-(4-propan-2-yloxycarbonylphenyl)furan-2-yl]methylideneamino]-1,2,4-triazol-3-yl]hydrazinylidene]methyl]furan-2-yl]benzoate?

propan-2-yl 4-[5-[(Z)-[[4-[(E)-[5-(4-propan-2-yloxycarbonylphenyl)furan-2-yl]methylideneamino]-1,2,4-triazol-3-yl]hydrazinylidene]methyl]furan-2-yl]benzoate has a molecular weight of 594.63 g/mol, XLogP of 6.26, 11 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl 4-[5-[(Z)-[[4-[(E)-[5-(4-propan-2-yloxycarbonylphenyl)furan-2-yl]methylideneamino]-1,2,4-triazol-3-yl]hydrazinylidene]methyl]furan-2-yl]benzoate is sourced from PubChem (CID 98153716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).