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

C26H24Cl2N2O4 — CID 126319121

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

N-[(E)-[3-chloro-4-[(3-chlorophenyl)methoxy]phenyl]methylideneamino]-3-ethoxy-4-prop-2-enoxybenzamide (PubChem CID 126319121) has the molecular formula C26H24Cl2N2O4 and a molecular weight of 499.39 g/mol. Its IUPAC name is N-[(E)-[3-chloro-4-[(3-chlorophenyl)methoxy]phenyl]methylideneamino]-3-ethoxy-4-prop-2-enoxybenzamide.

Molecular Properties

• Compound Name: N-[(E)-[3-chloro-4-[(3-chlorophenyl)methoxy]phenyl]methylideneamino]-3-ethoxy-4-prop-2-enoxybenzamide
• PubChem CID: 126319121
• Molecular Formula: C26H24Cl2N2O4
• Molecular Weight: 499.39 g/mol
• Exact Mass: 498.11
• IUPAC Name: N-[(E)-[3-chloro-4-[(3-chlorophenyl)methoxy]phenyl]methylideneamino]-3-ethoxy-4-prop-2-enoxybenzamide
• SMILES: C=CCOc1ccc(C(=O)N/N=C/c2ccc(OCc3cccc(Cl)c3)c(Cl)c2)cc1OCC
• InChI: InChI=1S/C26H24Cl2N2O4/c1-3-12-33-24-11-9-20(15-25(24)32-4-2)26(31)30-29-16-18-8-10-23(22(28)14-18)34-17-19-6-5-7-21(27)13-19/h3,5-11,13-16H,1,4,12,17H2,2H3,(H,30,31)/b29-16+
• InChIKey: ANRCMCXXZLIFQY-MUFRIFMGSA-N
• XLogP: 6.30
• TPSA: 69.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	499.39
LogP ≤ 5	6.30
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-[(3-chlorophenyl)methoxy]phenyl]methylideneamino]-3-ethoxy-4-prop-2-enoxybenzamide?

The IUPAC name of N-[(E)-[3-chloro-4-[(3-chlorophenyl)methoxy]phenyl]methylideneamino]-3-ethoxy-4-prop-2-enoxybenzamide (CID 126319121) is N-[(E)-[3-chloro-4-[(3-chlorophenyl)methoxy]phenyl]methylideneamino]-3-ethoxy-4-prop-2-enoxybenzamide.

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

The canonical SMILES for N-[(E)-[3-chloro-4-[(3-chlorophenyl)methoxy]phenyl]methylideneamino]-3-ethoxy-4-prop-2-enoxybenzamide is C=CCOc1ccc(C(=O)N/N=C/c2ccc(OCc3cccc(Cl)c3)c(Cl)c2)cc1OCC.

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

The InChIKey is ANRCMCXXZLIFQY-MUFRIFMGSA-N. The full InChI is InChI=1S/C26H24Cl2N2O4/c1-3-12-33-24-11-9-20(15-25(24)32-4-2)26(31)30-29-16-18-8-10-23(22(28)14-18)34-17-19-6-5-7-21(27)13-19/h3,5-11,13-16H,1,4,12,17H2,2H3,(H,30,31)/b29-16+.

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

N-[(E)-[3-chloro-4-[(3-chlorophenyl)methoxy]phenyl]methylideneamino]-3-ethoxy-4-prop-2-enoxybenzamide has a molecular weight of 499.39 g/mol, XLogP of 6.30, 11 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-[(3-chlorophenyl)methoxy]phenyl]methylideneamino]-3-ethoxy-4-prop-2-enoxybenzamide is sourced from PubChem (CID 126319121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).