2-[(2,4-dichlorophenyl)methoxy]-5-[(E)-[[4-(2,4-dimethylanilino)-6-morpholin-4-yl-1,3,5-triazin-2-yl]hydrazinylidene]methyl]phenol

C29H29Cl2N7O3 — CID 143764661

About 2-[(2,4-dichlorophenyl)methoxy]-5-[(E)-[[4-(2,4-dimethylanilino)-6-morpholin-4-yl-1,3,5-triazin-2-yl]hydrazinylidene]methyl]phenol

2-[(2,4-dichlorophenyl)methoxy]-5-[(E)-[[4-(2,4-dimethylanilino)-6-morpholin-4-yl-1,3,5-triazin-2-yl]hydrazinylidene]methyl]phenol (PubChem CID 143764661) has the molecular formula C29H29Cl2N7O3 and a molecular weight of 594.50 g/mol. Its IUPAC name is 2-[(2,4-dichlorophenyl)methoxy]-5-[(E)-[[4-(2,4-dimethylanilino)-6-morpholin-4-yl-1,3,5-triazin-2-yl]hydrazinylidene]methyl]phenol.

Molecular Properties

• Compound Name: 2-[(2,4-dichlorophenyl)methoxy]-5-[(E)-[[4-(2,4-dimethylanilino)-6-morpholin-4-yl-1,3,5-triazin-2-yl]hydrazinylidene]methyl]phenol
• PubChem CID: 143764661
• Molecular Formula: C29H29Cl2N7O3
• Molecular Weight: 594.50 g/mol
• Exact Mass: 593.17
• IUPAC Name: 2-[(2,4-dichlorophenyl)methoxy]-5-[(E)-[[4-(2,4-dimethylanilino)-6-morpholin-4-yl-1,3,5-triazin-2-yl]hydrazinylidene]methyl]phenol
• SMILES: Cc1ccc(Nc2nc(N/N=C/c3ccc(OCc4ccc(Cl)cc4Cl)c(O)c3)nc(N3CCOCC3)n2)c(C)c1
• InChI: InChI=1S/C29H29Cl2N7O3/c1-18-3-7-24(19(2)13-18)33-27-34-28(36-29(35-27)38-9-11-40-12-10-38)37-32-16-20-4-8-26(25(39)14-20)41-17-21-5-6-22(30)15-23(21)31/h3-8,13-16,39H,9-12,17H2,1-2H3,(H2,33,34,35,36,37)/b32-16+
• InChIKey: PHGVVBPBHCBURB-KPGMTVGESA-N
• XLogP: 6.11
• TPSA: 117.02 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	594.50
LogP ≤ 5	6.11
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

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 2-[(2,4-dichlorophenyl)methoxy]-5-[(E)-[[4-(2,4-dimethylanilino)-6-morpholin-4-yl-1,3,5-triazin-2-yl]hydrazinylidene]methyl]phenol?

The IUPAC name of 2-[(2,4-dichlorophenyl)methoxy]-5-[(E)-[[4-(2,4-dimethylanilino)-6-morpholin-4-yl-1,3,5-triazin-2-yl]hydrazinylidene]methyl]phenol (CID 143764661) is 2-[(2,4-dichlorophenyl)methoxy]-5-[(E)-[[4-(2,4-dimethylanilino)-6-morpholin-4-yl-1,3,5-triazin-2-yl]hydrazinylidene]methyl]phenol.

What is the SMILES notation for 2-[(2,4-dichlorophenyl)methoxy]-5-[(E)-[[4-(2,4-dimethylanilino)-6-morpholin-4-yl-1,3,5-triazin-2-yl]hydrazinylidene]methyl]phenol?

The canonical SMILES for 2-[(2,4-dichlorophenyl)methoxy]-5-[(E)-[[4-(2,4-dimethylanilino)-6-morpholin-4-yl-1,3,5-triazin-2-yl]hydrazinylidene]methyl]phenol is Cc1ccc(Nc2nc(N/N=C/c3ccc(OCc4ccc(Cl)cc4Cl)c(O)c3)nc(N3CCOCC3)n2)c(C)c1.

What is the InChIKey of 2-[(2,4-dichlorophenyl)methoxy]-5-[(E)-[[4-(2,4-dimethylanilino)-6-morpholin-4-yl-1,3,5-triazin-2-yl]hydrazinylidene]methyl]phenol?

The InChIKey is PHGVVBPBHCBURB-KPGMTVGESA-N. The full InChI is InChI=1S/C29H29Cl2N7O3/c1-18-3-7-24(19(2)13-18)33-27-34-28(36-29(35-27)38-9-11-40-12-10-38)37-32-16-20-4-8-26(25(39)14-20)41-17-21-5-6-22(30)15-23(21)31/h3-8,13-16,39H,9-12,17H2,1-2H3,(H2,33,34,35,36,37)/b32-16+.

What are the key properties of 2-[(2,4-dichlorophenyl)methoxy]-5-[(E)-[[4-(2,4-dimethylanilino)-6-morpholin-4-yl-1,3,5-triazin-2-yl]hydrazinylidene]methyl]phenol?

2-[(2,4-dichlorophenyl)methoxy]-5-[(E)-[[4-(2,4-dimethylanilino)-6-morpholin-4-yl-1,3,5-triazin-2-yl]hydrazinylidene]methyl]phenol has a molecular weight of 594.50 g/mol, XLogP of 6.11, 9 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2,4-dichlorophenyl)methoxy]-5-[(E)-[[4-(2,4-dimethylanilino)-6-morpholin-4-yl-1,3,5-triazin-2-yl]hydrazinylidene]methyl]phenol is sourced from PubChem (CID 143764661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).