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

C26H24BrFN2O5 — CID 126327115

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

N-[(E)-[3-bromo-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-3-methoxy-4-prop-2-enoxybenzamide (PubChem CID 126327115) has the molecular formula C26H24BrFN2O5 and a molecular weight of 543.39 g/mol. Its IUPAC name is N-[(E)-[3-bromo-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-3-methoxy-4-prop-2-enoxybenzamide.

Molecular Properties

• Compound Name: N-[(E)-[3-bromo-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-3-methoxy-4-prop-2-enoxybenzamide
• PubChem CID: 126327115
• Molecular Formula: C26H24BrFN2O5
• Molecular Weight: 543.39 g/mol
• Exact Mass: 542.09
• IUPAC Name: N-[(E)-[3-bromo-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-3-methoxy-4-prop-2-enoxybenzamide
• SMILES: C=CCOc1ccc(C(=O)N/N=C/c2cc(Br)c(OCc3ccccc3F)c(OC)c2)cc1OC
• InChI: InChI=1S/C26H24BrFN2O5/c1-4-11-34-22-10-9-18(14-23(22)32-2)26(31)30-29-15-17-12-20(27)25(24(13-17)33-3)35-16-19-7-5-6-8-21(19)28/h4-10,12-15H,1,11,16H2,2-3H3,(H,30,31)/b29-15+
• InChIKey: GBKUTTGAKARQJY-WKULSOCRSA-N
• XLogP: 5.51
• TPSA: 78.38 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	543.39
LogP ≤ 5	5.51
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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]-5-methoxyphenyl]methylideneamino]-3-methoxy-4-prop-2-enoxybenzamide?

The IUPAC name of N-[(E)-[3-bromo-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-3-methoxy-4-prop-2-enoxybenzamide (CID 126327115) is N-[(E)-[3-bromo-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-3-methoxy-4-prop-2-enoxybenzamide.

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

The canonical SMILES for N-[(E)-[3-bromo-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-3-methoxy-4-prop-2-enoxybenzamide is C=CCOc1ccc(C(=O)N/N=C/c2cc(Br)c(OCc3ccccc3F)c(OC)c2)cc1OC.

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

The InChIKey is GBKUTTGAKARQJY-WKULSOCRSA-N. The full InChI is InChI=1S/C26H24BrFN2O5/c1-4-11-34-22-10-9-18(14-23(22)32-2)26(31)30-29-15-17-12-20(27)25(24(13-17)33-3)35-16-19-7-5-6-8-21(19)28/h4-10,12-15H,1,11,16H2,2-3H3,(H,30,31)/b29-15+.

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

N-[(E)-[3-bromo-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-3-methoxy-4-prop-2-enoxybenzamide has a molecular weight of 543.39 g/mol, XLogP of 5.51, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(E)-[3-bromo-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-3-methoxy-4-prop-2-enoxybenzamide is sourced from PubChem (CID 126327115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).