N-[(E)-[3,5-dibromo-2-[(2-chlorophenyl)methoxy]phenyl]methylideneamino]-3-methoxy-4-phenylmethoxybenzamide

C29H23Br2ClN2O4 — CID 126334236

About N-[(E)-[3,5-dibromo-2-[(2-chlorophenyl)methoxy]phenyl]methylideneamino]-3-methoxy-4-phenylmethoxybenzamide

N-[(E)-[3,5-dibromo-2-[(2-chlorophenyl)methoxy]phenyl]methylideneamino]-3-methoxy-4-phenylmethoxybenzamide (PubChem CID 126334236) has the molecular formula C29H23Br2ClN2O4 and a molecular weight of 658.77 g/mol. Its IUPAC name is N-[(E)-[3,5-dibromo-2-[(2-chlorophenyl)methoxy]phenyl]methylideneamino]-3-methoxy-4-phenylmethoxybenzamide.

Molecular Properties

• Compound Name: N-[(E)-[3,5-dibromo-2-[(2-chlorophenyl)methoxy]phenyl]methylideneamino]-3-methoxy-4-phenylmethoxybenzamide
• PubChem CID: 126334236
• Molecular Formula: C29H23Br2ClN2O4
• Molecular Weight: 658.77 g/mol
• Exact Mass: 655.97
• IUPAC Name: N-[(E)-[3,5-dibromo-2-[(2-chlorophenyl)methoxy]phenyl]methylideneamino]-3-methoxy-4-phenylmethoxybenzamide
• SMILES: COc1cc(C(=O)N/N=C/c2cc(Br)cc(Br)c2OCc2ccccc2Cl)ccc1OCc1ccccc1
• InChI: InChI=1S/C29H23Br2ClN2O4/c1-36-27-14-20(11-12-26(27)37-17-19-7-3-2-4-8-19)29(35)34-33-16-22-13-23(30)15-24(31)28(22)38-18-21-9-5-6-10-25(21)32/h2-16H,17-18H2,1H3,(H,34,35)/b33-16+
• InChIKey: YWJTXBNMOYBFDA-MHDJOFBISA-N
• XLogP: 7.80
• TPSA: 69.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	658.77
LogP ≤ 5	7.80
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)-[3,5-dibromo-2-[(2-chlorophenyl)methoxy]phenyl]methylideneamino]-3-methoxy-4-phenylmethoxybenzamide?

The IUPAC name of N-[(E)-[3,5-dibromo-2-[(2-chlorophenyl)methoxy]phenyl]methylideneamino]-3-methoxy-4-phenylmethoxybenzamide (CID 126334236) is N-[(E)-[3,5-dibromo-2-[(2-chlorophenyl)methoxy]phenyl]methylideneamino]-3-methoxy-4-phenylmethoxybenzamide.

What is the SMILES notation for N-[(E)-[3,5-dibromo-2-[(2-chlorophenyl)methoxy]phenyl]methylideneamino]-3-methoxy-4-phenylmethoxybenzamide?

The canonical SMILES for N-[(E)-[3,5-dibromo-2-[(2-chlorophenyl)methoxy]phenyl]methylideneamino]-3-methoxy-4-phenylmethoxybenzamide is COc1cc(C(=O)N/N=C/c2cc(Br)cc(Br)c2OCc2ccccc2Cl)ccc1OCc1ccccc1.

What is the InChIKey of N-[(E)-[3,5-dibromo-2-[(2-chlorophenyl)methoxy]phenyl]methylideneamino]-3-methoxy-4-phenylmethoxybenzamide?

The InChIKey is YWJTXBNMOYBFDA-MHDJOFBISA-N. The full InChI is InChI=1S/C29H23Br2ClN2O4/c1-36-27-14-20(11-12-26(27)37-17-19-7-3-2-4-8-19)29(35)34-33-16-22-13-23(30)15-24(31)28(22)38-18-21-9-5-6-10-25(21)32/h2-16H,17-18H2,1H3,(H,34,35)/b33-16+.

What are the key properties of N-[(E)-[3,5-dibromo-2-[(2-chlorophenyl)methoxy]phenyl]methylideneamino]-3-methoxy-4-phenylmethoxybenzamide?

N-[(E)-[3,5-dibromo-2-[(2-chlorophenyl)methoxy]phenyl]methylideneamino]-3-methoxy-4-phenylmethoxybenzamide has a molecular weight of 658.77 g/mol, XLogP of 7.80, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(E)-[3,5-dibromo-2-[(2-chlorophenyl)methoxy]phenyl]methylideneamino]-3-methoxy-4-phenylmethoxybenzamide is sourced from PubChem (CID 126334236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).