2-chloro-6-ethoxy-4-[(Z)-[[4-(furan-2-ylmethylamino)-6-(4-methoxyanilino)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]phenol

C24H24ClN7O4 — CID 137127287

About 2-chloro-6-ethoxy-4-[(Z)-[[4-(furan-2-ylmethylamino)-6-(4-methoxyanilino)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]phenol

2-chloro-6-ethoxy-4-[(Z)-[[4-(furan-2-ylmethylamino)-6-(4-methoxyanilino)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]phenol (PubChem CID 137127287) has the molecular formula C24H24ClN7O4 and a molecular weight of 509.95 g/mol. Its IUPAC name is 2-chloro-6-ethoxy-4-[(Z)-[[4-(furan-2-ylmethylamino)-6-(4-methoxyanilino)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]phenol.

Molecular Properties

• Compound Name: 2-chloro-6-ethoxy-4-[(Z)-[[4-(furan-2-ylmethylamino)-6-(4-methoxyanilino)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]phenol
• PubChem CID: 137127287
• Molecular Formula: C24H24ClN7O4
• Molecular Weight: 509.95 g/mol
• Exact Mass: 509.16
• IUPAC Name: 2-chloro-6-ethoxy-4-[(Z)-[[4-(furan-2-ylmethylamino)-6-(4-methoxyanilino)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]phenol
• SMILES: CCOc1cc(/C=N\Nc2nc(NCc3ccco3)nc(Nc3ccc(OC)cc3)n2)cc(Cl)c1O
• InChI: InChI=1S/C24H24ClN7O4/c1-3-35-20-12-15(11-19(25)21(20)33)13-27-32-24-30-22(26-14-18-5-4-10-36-18)29-23(31-24)28-16-6-8-17(34-2)9-7-16/h4-13,33H,3,14H2,1-2H3,(H3,26,28,29,30,31,32)/b27-13-
• InChIKey: IMKMLXAMCWCKGH-WKIKZPBSSA-N
• XLogP: 5.03
• TPSA: 138.95 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	509.95
LogP ≤ 5	5.03
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'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 2-chloro-6-ethoxy-4-[(Z)-[[4-(furan-2-ylmethylamino)-6-(4-methoxyanilino)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]phenol?

The IUPAC name of 2-chloro-6-ethoxy-4-[(Z)-[[4-(furan-2-ylmethylamino)-6-(4-methoxyanilino)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]phenol (CID 137127287) is 2-chloro-6-ethoxy-4-[(Z)-[[4-(furan-2-ylmethylamino)-6-(4-methoxyanilino)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]phenol.

What is the SMILES notation for 2-chloro-6-ethoxy-4-[(Z)-[[4-(furan-2-ylmethylamino)-6-(4-methoxyanilino)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]phenol?

The canonical SMILES for 2-chloro-6-ethoxy-4-[(Z)-[[4-(furan-2-ylmethylamino)-6-(4-methoxyanilino)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]phenol is CCOc1cc(/C=N\Nc2nc(NCc3ccco3)nc(Nc3ccc(OC)cc3)n2)cc(Cl)c1O.

What is the InChIKey of 2-chloro-6-ethoxy-4-[(Z)-[[4-(furan-2-ylmethylamino)-6-(4-methoxyanilino)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]phenol?

The InChIKey is IMKMLXAMCWCKGH-WKIKZPBSSA-N. The full InChI is InChI=1S/C24H24ClN7O4/c1-3-35-20-12-15(11-19(25)21(20)33)13-27-32-24-30-22(26-14-18-5-4-10-36-18)29-23(31-24)28-16-6-8-17(34-2)9-7-16/h4-13,33H,3,14H2,1-2H3,(H3,26,28,29,30,31,32)/b27-13-.

What are the key properties of 2-chloro-6-ethoxy-4-[(Z)-[[4-(furan-2-ylmethylamino)-6-(4-methoxyanilino)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]phenol?

2-chloro-6-ethoxy-4-[(Z)-[[4-(furan-2-ylmethylamino)-6-(4-methoxyanilino)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]phenol has a molecular weight of 509.95 g/mol, XLogP of 5.03, 11 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-6-ethoxy-4-[(Z)-[[4-(furan-2-ylmethylamino)-6-(4-methoxyanilino)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]phenol is sourced from PubChem (CID 137127287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).