N-[(E)-[3-[(2,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-3-methoxy-4-phenylmethoxybenzamide

C29H24Cl2N2O4 — CID 126321572

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

N-[(E)-[3-[(2,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-3-methoxy-4-phenylmethoxybenzamide (PubChem CID 126321572) has the molecular formula C29H24Cl2N2O4 and a molecular weight of 535.43 g/mol. Its IUPAC name is N-[(E)-[3-[(2,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-3-methoxy-4-phenylmethoxybenzamide.

Molecular Properties

• Compound Name: N-[(E)-[3-[(2,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-3-methoxy-4-phenylmethoxybenzamide
• PubChem CID: 126321572
• Molecular Formula: C29H24Cl2N2O4
• Molecular Weight: 535.43 g/mol
• Exact Mass: 534.11
• IUPAC Name: N-[(E)-[3-[(2,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-3-methoxy-4-phenylmethoxybenzamide
• SMILES: COc1cc(C(=O)N/N=C/c2cccc(OCc3ccc(Cl)cc3Cl)c2)ccc1OCc1ccccc1
• InChI: InChI=1S/C29H24Cl2N2O4/c1-35-28-15-22(11-13-27(28)37-18-20-6-3-2-4-7-20)29(34)33-32-17-21-8-5-9-25(14-21)36-19-23-10-12-24(30)16-26(23)31/h2-17H,18-19H2,1H3,(H,33,34)/b32-17+
• InChIKey: VIOVPZNYOFKAKN-VTNSRFBWSA-N
• XLogP: 6.92
• TPSA: 69.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	535.43
LogP ≤ 5	6.92
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

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 N-[(E)-[3-[(2,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-3-methoxy-4-phenylmethoxybenzamide?

The IUPAC name of N-[(E)-[3-[(2,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-3-methoxy-4-phenylmethoxybenzamide (CID 126321572) is N-[(E)-[3-[(2,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-3-methoxy-4-phenylmethoxybenzamide.

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

The canonical SMILES for N-[(E)-[3-[(2,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-3-methoxy-4-phenylmethoxybenzamide is COc1cc(C(=O)N/N=C/c2cccc(OCc3ccc(Cl)cc3Cl)c2)ccc1OCc1ccccc1.

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

The InChIKey is VIOVPZNYOFKAKN-VTNSRFBWSA-N. The full InChI is InChI=1S/C29H24Cl2N2O4/c1-35-28-15-22(11-13-27(28)37-18-20-6-3-2-4-7-20)29(34)33-32-17-21-8-5-9-25(14-21)36-19-23-10-12-24(30)16-26(23)31/h2-17H,18-19H2,1H3,(H,33,34)/b32-17+.

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

N-[(E)-[3-[(2,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-3-methoxy-4-phenylmethoxybenzamide has a molecular weight of 535.43 g/mol, XLogP of 6.92, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(E)-[3-[(2,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-3-methoxy-4-phenylmethoxybenzamide is sourced from PubChem (CID 126321572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).