N-(1,3-benzodioxol-5-ylmethyl)-N'-[(Z)-[3-bromo-4-[2-(4-fluoroanilino)-2-oxoethoxy]-5-methoxyphenyl]methylideneamino]oxamide

C26H22BrFN4O7 — CID 126163812

About N-(1,3-benzodioxol-5-ylmethyl)-N'-[(Z)-[3-bromo-4-[2-(4-fluoroanilino)-2-oxoethoxy]-5-methoxyphenyl]methylideneamino]oxamide

N-(1,3-benzodioxol-5-ylmethyl)-N'-[(Z)-[3-bromo-4-[2-(4-fluoroanilino)-2-oxoethoxy]-5-methoxyphenyl]methylideneamino]oxamide (PubChem CID 126163812) has the molecular formula C26H22BrFN4O7 and a molecular weight of 601.39 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-N'-[(Z)-[3-bromo-4-[2-(4-fluoroanilino)-2-oxoethoxy]-5-methoxyphenyl]methylideneamino]oxamide.

Molecular Properties

• Compound Name: N-(1,3-benzodioxol-5-ylmethyl)-N'-[(Z)-[3-bromo-4-[2-(4-fluoroanilino)-2-oxoethoxy]-5-methoxyphenyl]methylideneamino]oxamide
• PubChem CID: 126163812
• Molecular Formula: C26H22BrFN4O7
• Molecular Weight: 601.39 g/mol
• Exact Mass: 600.07
• IUPAC Name: N-(1,3-benzodioxol-5-ylmethyl)-N'-[(Z)-[3-bromo-4-[2-(4-fluoroanilino)-2-oxoethoxy]-5-methoxyphenyl]methylideneamino]oxamide
• SMILES: COc1cc(/C=N\NC(=O)C(=O)NCc2ccc3c(c2)OCO3)cc(Br)c1OCC(=O)Nc1ccc(F)cc1
• InChI: InChI=1S/C26H22BrFN4O7/c1-36-22-10-16(8-19(27)24(22)37-13-23(33)31-18-5-3-17(28)4-6-18)12-30-32-26(35)25(34)29-11-15-2-7-20-21(9-15)39-14-38-20/h2-10,12H,11,13-14H2,1H3,(H,29,34)(H,31,33)(H,32,35)/b30-12-
• InChIKey: WAHWEVVGXJHRJB-FTCYSYDXSA-N
• XLogP: 3.11
• TPSA: 136.58 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	601.39
LogP ≤ 5	3.11
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'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-(1,3-benzodioxol-5-ylmethyl)-N'-[(Z)-[3-bromo-4-[2-(4-fluoroanilino)-2-oxoethoxy]-5-methoxyphenyl]methylideneamino]oxamide?

The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-N'-[(Z)-[3-bromo-4-[2-(4-fluoroanilino)-2-oxoethoxy]-5-methoxyphenyl]methylideneamino]oxamide (CID 126163812) is N-(1,3-benzodioxol-5-ylmethyl)-N'-[(Z)-[3-bromo-4-[2-(4-fluoroanilino)-2-oxoethoxy]-5-methoxyphenyl]methylideneamino]oxamide.

What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-N'-[(Z)-[3-bromo-4-[2-(4-fluoroanilino)-2-oxoethoxy]-5-methoxyphenyl]methylideneamino]oxamide?

The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-N'-[(Z)-[3-bromo-4-[2-(4-fluoroanilino)-2-oxoethoxy]-5-methoxyphenyl]methylideneamino]oxamide is COc1cc(/C=N\NC(=O)C(=O)NCc2ccc3c(c2)OCO3)cc(Br)c1OCC(=O)Nc1ccc(F)cc1.

What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-N'-[(Z)-[3-bromo-4-[2-(4-fluoroanilino)-2-oxoethoxy]-5-methoxyphenyl]methylideneamino]oxamide?

The InChIKey is WAHWEVVGXJHRJB-FTCYSYDXSA-N. The full InChI is InChI=1S/C26H22BrFN4O7/c1-36-22-10-16(8-19(27)24(22)37-13-23(33)31-18-5-3-17(28)4-6-18)12-30-32-26(35)25(34)29-11-15-2-7-20-21(9-15)39-14-38-20/h2-10,12H,11,13-14H2,1H3,(H,29,34)(H,31,33)(H,32,35)/b30-12-.

What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-N'-[(Z)-[3-bromo-4-[2-(4-fluoroanilino)-2-oxoethoxy]-5-methoxyphenyl]methylideneamino]oxamide?

N-(1,3-benzodioxol-5-ylmethyl)-N'-[(Z)-[3-bromo-4-[2-(4-fluoroanilino)-2-oxoethoxy]-5-methoxyphenyl]methylideneamino]oxamide has a molecular weight of 601.39 g/mol, XLogP of 3.11, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-(1,3-benzodioxol-5-ylmethyl)-N'-[(Z)-[3-bromo-4-[2-(4-fluoroanilino)-2-oxoethoxy]-5-methoxyphenyl]methylideneamino]oxamide is sourced from PubChem (CID 126163812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).