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

C26H24BrFN2O4 — CID 126317283

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

N-[(E)-[3-bromo-4-[(2-fluorophenyl)methoxy]phenyl]methylideneamino]-3-ethoxy-4-prop-2-enoxybenzamide (PubChem CID 126317283) has the molecular formula C26H24BrFN2O4 and a molecular weight of 527.39 g/mol. Its IUPAC name is N-[(E)-[3-bromo-4-[(2-fluorophenyl)methoxy]phenyl]methylideneamino]-3-ethoxy-4-prop-2-enoxybenzamide.

Molecular Properties

• Compound Name: N-[(E)-[3-bromo-4-[(2-fluorophenyl)methoxy]phenyl]methylideneamino]-3-ethoxy-4-prop-2-enoxybenzamide
• PubChem CID: 126317283
• Molecular Formula: C26H24BrFN2O4
• Molecular Weight: 527.39 g/mol
• Exact Mass: 526.09
• IUPAC Name: N-[(E)-[3-bromo-4-[(2-fluorophenyl)methoxy]phenyl]methylideneamino]-3-ethoxy-4-prop-2-enoxybenzamide
• SMILES: C=CCOc1ccc(C(=O)N/N=C/c2ccc(OCc3ccccc3F)c(Br)c2)cc1OCC
• InChI: InChI=1S/C26H24BrFN2O4/c1-3-13-33-24-12-10-19(15-25(24)32-4-2)26(31)30-29-16-18-9-11-23(21(27)14-18)34-17-20-7-5-6-8-22(20)28/h3,5-12,14-16H,1,4,13,17H2,2H3,(H,30,31)/b29-16+
• InChIKey: DMAAOOSZNUEYGB-MUFRIFMGSA-N
• XLogP: 5.89
• TPSA: 69.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	527.39
LogP ≤ 5	5.89
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-bromo-4-[(2-fluorophenyl)methoxy]phenyl]methylideneamino]-3-ethoxy-4-prop-2-enoxybenzamide?

The IUPAC name of N-[(E)-[3-bromo-4-[(2-fluorophenyl)methoxy]phenyl]methylideneamino]-3-ethoxy-4-prop-2-enoxybenzamide (CID 126317283) is N-[(E)-[3-bromo-4-[(2-fluorophenyl)methoxy]phenyl]methylideneamino]-3-ethoxy-4-prop-2-enoxybenzamide.

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

The canonical SMILES for N-[(E)-[3-bromo-4-[(2-fluorophenyl)methoxy]phenyl]methylideneamino]-3-ethoxy-4-prop-2-enoxybenzamide is C=CCOc1ccc(C(=O)N/N=C/c2ccc(OCc3ccccc3F)c(Br)c2)cc1OCC.

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

The InChIKey is DMAAOOSZNUEYGB-MUFRIFMGSA-N. The full InChI is InChI=1S/C26H24BrFN2O4/c1-3-13-33-24-12-10-19(15-25(24)32-4-2)26(31)30-29-16-18-9-11-23(21(27)14-18)34-17-20-7-5-6-8-22(20)28/h3,5-12,14-16H,1,4,13,17H2,2H3,(H,30,31)/b29-16+.

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

N-[(E)-[3-bromo-4-[(2-fluorophenyl)methoxy]phenyl]methylideneamino]-3-ethoxy-4-prop-2-enoxybenzamide has a molecular weight of 527.39 g/mol, XLogP of 5.89, 11 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]phenyl]methylideneamino]-3-ethoxy-4-prop-2-enoxybenzamide is sourced from PubChem (CID 126317283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).