N-[(E)-[3-chloro-4-[(2,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-3-methoxy-4-prop-2-enoxybenzamide

C25H21Cl3N2O4 — CID 126317235

About N-[(E)-[3-chloro-4-[(2,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-3-methoxy-4-prop-2-enoxybenzamide

N-[(E)-[3-chloro-4-[(2,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-3-methoxy-4-prop-2-enoxybenzamide (PubChem CID 126317235) has the molecular formula C25H21Cl3N2O4 and a molecular weight of 519.81 g/mol. Its IUPAC name is N-[(E)-[3-chloro-4-[(2,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-3-methoxy-4-prop-2-enoxybenzamide.

Molecular Properties

• Compound Name: N-[(E)-[3-chloro-4-[(2,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-3-methoxy-4-prop-2-enoxybenzamide
• PubChem CID: 126317235
• Molecular Formula: C25H21Cl3N2O4
• Molecular Weight: 519.81 g/mol
• Exact Mass: 518.06
• IUPAC Name: N-[(E)-[3-chloro-4-[(2,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-3-methoxy-4-prop-2-enoxybenzamide
• SMILES: C=CCOc1ccc(C(=O)N/N=C/c2ccc(OCc3ccc(Cl)cc3Cl)c(Cl)c2)cc1OC
• InChI: InChI=1S/C25H21Cl3N2O4/c1-3-10-33-23-9-6-17(12-24(23)32-2)25(31)30-29-14-16-4-8-22(21(28)11-16)34-15-18-5-7-19(26)13-20(18)27/h3-9,11-14H,1,10,15H2,2H3,(H,30,31)/b29-14+
• InChIKey: DIPVPUUNZYEYDR-IPPBACCNSA-N
• XLogP: 6.56
• TPSA: 69.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	519.81
LogP ≤ 5	6.56
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(E)-[3-chloro-4-[(2,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-3-methoxy-4-prop-2-enoxybenzamide?

The IUPAC name of N-[(E)-[3-chloro-4-[(2,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-3-methoxy-4-prop-2-enoxybenzamide (CID 126317235) is N-[(E)-[3-chloro-4-[(2,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-3-methoxy-4-prop-2-enoxybenzamide.

What is the SMILES notation for N-[(E)-[3-chloro-4-[(2,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-3-methoxy-4-prop-2-enoxybenzamide?

The canonical SMILES for N-[(E)-[3-chloro-4-[(2,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-3-methoxy-4-prop-2-enoxybenzamide is C=CCOc1ccc(C(=O)N/N=C/c2ccc(OCc3ccc(Cl)cc3Cl)c(Cl)c2)cc1OC.

What is the InChIKey of N-[(E)-[3-chloro-4-[(2,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-3-methoxy-4-prop-2-enoxybenzamide?

The InChIKey is DIPVPUUNZYEYDR-IPPBACCNSA-N. The full InChI is InChI=1S/C25H21Cl3N2O4/c1-3-10-33-23-9-6-17(12-24(23)32-2)25(31)30-29-14-16-4-8-22(21(28)11-16)34-15-18-5-7-19(26)13-20(18)27/h3-9,11-14H,1,10,15H2,2H3,(H,30,31)/b29-14+.

What are the key properties of N-[(E)-[3-chloro-4-[(2,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-3-methoxy-4-prop-2-enoxybenzamide?

N-[(E)-[3-chloro-4-[(2,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-3-methoxy-4-prop-2-enoxybenzamide has a molecular weight of 519.81 g/mol, XLogP of 6.56, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(E)-[3-chloro-4-[(2,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-3-methoxy-4-prop-2-enoxybenzamide is sourced from PubChem (CID 126317235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).