(Z)-3-[3-bromo-4-[2-(2-fluoroanilino)-2-oxoethoxy]-5-methoxyphenyl]-2-cyano-N-(2-methylphenyl)prop-2-enamide

C26H21BrFN3O4 — CID 126382809

About (Z)-3-[3-bromo-4-[2-(2-fluoroanilino)-2-oxoethoxy]-5-methoxyphenyl]-2-cyano-N-(2-methylphenyl)prop-2-enamide

(Z)-3-[3-bromo-4-[2-(2-fluoroanilino)-2-oxoethoxy]-5-methoxyphenyl]-2-cyano-N-(2-methylphenyl)prop-2-enamide (PubChem CID 126382809) has the molecular formula C26H21BrFN3O4 and a molecular weight of 538.37 g/mol. Its IUPAC name is (Z)-3-[3-bromo-4-[2-(2-fluoroanilino)-2-oxoethoxy]-5-methoxyphenyl]-2-cyano-N-(2-methylphenyl)prop-2-enamide.

Molecular Properties

• Compound Name: (Z)-3-[3-bromo-4-[2-(2-fluoroanilino)-2-oxoethoxy]-5-methoxyphenyl]-2-cyano-N-(2-methylphenyl)prop-2-enamide
• PubChem CID: 126382809
• Molecular Formula: C26H21BrFN3O4
• Molecular Weight: 538.37 g/mol
• Exact Mass: 537.07
• IUPAC Name: (Z)-3-[3-bromo-4-[2-(2-fluoroanilino)-2-oxoethoxy]-5-methoxyphenyl]-2-cyano-N-(2-methylphenyl)prop-2-enamide
• SMILES: COc1cc(/C=C(/C#N)C(=O)Nc2ccccc2C)cc(Br)c1OCC(=O)Nc1ccccc1F
• InChI: InChI=1S/C26H21BrFN3O4/c1-16-7-3-5-9-21(16)31-26(33)18(14-29)11-17-12-19(27)25(23(13-17)34-2)35-15-24(32)30-22-10-6-4-8-20(22)28/h3-13H,15H2,1-2H3,(H,30,32)(H,31,33)/b18-11-
• InChIKey: NTGLWJPQGYINJX-WQRHYEAKSA-N
• XLogP: 5.47
• TPSA: 100.45 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	538.37
LogP ≤ 5	5.47
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (Z)-3-[3-bromo-4-[2-(2-fluoroanilino)-2-oxoethoxy]-5-methoxyphenyl]-2-cyano-N-(2-methylphenyl)prop-2-enamide?

The IUPAC name of (Z)-3-[3-bromo-4-[2-(2-fluoroanilino)-2-oxoethoxy]-5-methoxyphenyl]-2-cyano-N-(2-methylphenyl)prop-2-enamide (CID 126382809) is (Z)-3-[3-bromo-4-[2-(2-fluoroanilino)-2-oxoethoxy]-5-methoxyphenyl]-2-cyano-N-(2-methylphenyl)prop-2-enamide.

What is the SMILES notation for (Z)-3-[3-bromo-4-[2-(2-fluoroanilino)-2-oxoethoxy]-5-methoxyphenyl]-2-cyano-N-(2-methylphenyl)prop-2-enamide?

The canonical SMILES for (Z)-3-[3-bromo-4-[2-(2-fluoroanilino)-2-oxoethoxy]-5-methoxyphenyl]-2-cyano-N-(2-methylphenyl)prop-2-enamide is COc1cc(/C=C(/C#N)C(=O)Nc2ccccc2C)cc(Br)c1OCC(=O)Nc1ccccc1F.

What is the InChIKey of (Z)-3-[3-bromo-4-[2-(2-fluoroanilino)-2-oxoethoxy]-5-methoxyphenyl]-2-cyano-N-(2-methylphenyl)prop-2-enamide?

The InChIKey is NTGLWJPQGYINJX-WQRHYEAKSA-N. The full InChI is InChI=1S/C26H21BrFN3O4/c1-16-7-3-5-9-21(16)31-26(33)18(14-29)11-17-12-19(27)25(23(13-17)34-2)35-15-24(32)30-22-10-6-4-8-20(22)28/h3-13H,15H2,1-2H3,(H,30,32)(H,31,33)/b18-11-.

What are the key properties of (Z)-3-[3-bromo-4-[2-(2-fluoroanilino)-2-oxoethoxy]-5-methoxyphenyl]-2-cyano-N-(2-methylphenyl)prop-2-enamide?

(Z)-3-[3-bromo-4-[2-(2-fluoroanilino)-2-oxoethoxy]-5-methoxyphenyl]-2-cyano-N-(2-methylphenyl)prop-2-enamide has a molecular weight of 538.37 g/mol, XLogP of 5.47, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-3-[3-bromo-4-[2-(2-fluoroanilino)-2-oxoethoxy]-5-methoxyphenyl]-2-cyano-N-(2-methylphenyl)prop-2-enamide is sourced from PubChem (CID 126382809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).