N-[(E)-[3-bromo-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-2-[(2-chlorophenyl)methoxy]benzamide

C29H23BrClFN2O4 — CID 19657377

About N-[(E)-[3-bromo-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-2-[(2-chlorophenyl)methoxy]benzamide

N-[(E)-[3-bromo-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-2-[(2-chlorophenyl)methoxy]benzamide (PubChem CID 19657377) has the molecular formula C29H23BrClFN2O4 and a molecular weight of 597.87 g/mol. Its IUPAC name is N-[(E)-[3-bromo-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-2-[(2-chlorophenyl)methoxy]benzamide.

Molecular Properties

• Compound Name: N-[(E)-[3-bromo-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-2-[(2-chlorophenyl)methoxy]benzamide
• PubChem CID: 19657377
• Molecular Formula: C29H23BrClFN2O4
• Molecular Weight: 597.87 g/mol
• Exact Mass: 596.05
• IUPAC Name: N-[(E)-[3-bromo-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-2-[(2-chlorophenyl)methoxy]benzamide
• SMILES: COc1cc(/C=N/NC(=O)c2ccccc2OCc2ccccc2Cl)cc(Br)c1OCc1ccccc1F
• InChI: InChI=1S/C29H23BrClFN2O4/c1-36-27-15-19(14-23(30)28(27)38-18-21-9-3-6-12-25(21)32)16-33-34-29(35)22-10-4-7-13-26(22)37-17-20-8-2-5-11-24(20)31/h2-16H,17-18H2,1H3,(H,34,35)/b33-16+
• InChIKey: MEUFLVPMVXADDV-MHDJOFBISA-N
• XLogP: 7.17
• 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	597.87
LogP ≤ 5	7.17
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-bromo-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-2-[(2-chlorophenyl)methoxy]benzamide?

The IUPAC name of N-[(E)-[3-bromo-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-2-[(2-chlorophenyl)methoxy]benzamide (CID 19657377) is N-[(E)-[3-bromo-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-2-[(2-chlorophenyl)methoxy]benzamide.

What is the SMILES notation for N-[(E)-[3-bromo-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-2-[(2-chlorophenyl)methoxy]benzamide?

The canonical SMILES for N-[(E)-[3-bromo-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-2-[(2-chlorophenyl)methoxy]benzamide is COc1cc(/C=N/NC(=O)c2ccccc2OCc2ccccc2Cl)cc(Br)c1OCc1ccccc1F.

What is the InChIKey of N-[(E)-[3-bromo-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-2-[(2-chlorophenyl)methoxy]benzamide?

The InChIKey is MEUFLVPMVXADDV-MHDJOFBISA-N. The full InChI is InChI=1S/C29H23BrClFN2O4/c1-36-27-15-19(14-23(30)28(27)38-18-21-9-3-6-12-25(21)32)16-33-34-29(35)22-10-4-7-13-26(22)37-17-20-8-2-5-11-24(20)31/h2-16H,17-18H2,1H3,(H,34,35)/b33-16+.

What are the key properties of N-[(E)-[3-bromo-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-2-[(2-chlorophenyl)methoxy]benzamide?

N-[(E)-[3-bromo-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-2-[(2-chlorophenyl)methoxy]benzamide has a molecular weight of 597.87 g/mol, XLogP of 7.17, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(E)-[3-bromo-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-2-[(2-chlorophenyl)methoxy]benzamide is sourced from PubChem (CID 19657377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).