(E)-3-[3-bromo-4-[2-(2,3-dimethylanilino)-2-oxoethoxy]-5-methoxyphenyl]-2-cyano-N-(3-methylphenyl)prop-2-enamide

C28H26BrN3O4 — CID 126266518

About (E)-3-[3-bromo-4-[2-(2,3-dimethylanilino)-2-oxoethoxy]-5-methoxyphenyl]-2-cyano-N-(3-methylphenyl)prop-2-enamide

(E)-3-[3-bromo-4-[2-(2,3-dimethylanilino)-2-oxoethoxy]-5-methoxyphenyl]-2-cyano-N-(3-methylphenyl)prop-2-enamide (PubChem CID 126266518) has the molecular formula C28H26BrN3O4 and a molecular weight of 548.44 g/mol. Its IUPAC name is (E)-3-[3-bromo-4-[2-(2,3-dimethylanilino)-2-oxoethoxy]-5-methoxyphenyl]-2-cyano-N-(3-methylphenyl)prop-2-enamide.

Molecular Properties

• Compound Name: (E)-3-[3-bromo-4-[2-(2,3-dimethylanilino)-2-oxoethoxy]-5-methoxyphenyl]-2-cyano-N-(3-methylphenyl)prop-2-enamide
• PubChem CID: 126266518
• Molecular Formula: C28H26BrN3O4
• Molecular Weight: 548.44 g/mol
• Exact Mass: 547.11
• IUPAC Name: (E)-3-[3-bromo-4-[2-(2,3-dimethylanilino)-2-oxoethoxy]-5-methoxyphenyl]-2-cyano-N-(3-methylphenyl)prop-2-enamide
• SMILES: COc1cc(/C=C(\C#N)C(=O)Nc2cccc(C)c2)cc(Br)c1OCC(=O)Nc1cccc(C)c1C
• InChI: InChI=1S/C28H26BrN3O4/c1-17-7-5-9-22(11-17)31-28(34)21(15-30)12-20-13-23(29)27(25(14-20)35-4)36-16-26(33)32-24-10-6-8-18(2)19(24)3/h5-14H,16H2,1-4H3,(H,31,34)(H,32,33)/b21-12+
• InChIKey: PCMCZZOMZQDHKN-CIAFOILYSA-N
• XLogP: 5.95
• TPSA: 100.45 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	548.44
LogP ≤ 5	5.95
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 (E)-3-[3-bromo-4-[2-(2,3-dimethylanilino)-2-oxoethoxy]-5-methoxyphenyl]-2-cyano-N-(3-methylphenyl)prop-2-enamide?

The IUPAC name of (E)-3-[3-bromo-4-[2-(2,3-dimethylanilino)-2-oxoethoxy]-5-methoxyphenyl]-2-cyano-N-(3-methylphenyl)prop-2-enamide (CID 126266518) is (E)-3-[3-bromo-4-[2-(2,3-dimethylanilino)-2-oxoethoxy]-5-methoxyphenyl]-2-cyano-N-(3-methylphenyl)prop-2-enamide.

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

The canonical SMILES for (E)-3-[3-bromo-4-[2-(2,3-dimethylanilino)-2-oxoethoxy]-5-methoxyphenyl]-2-cyano-N-(3-methylphenyl)prop-2-enamide is COc1cc(/C=C(\C#N)C(=O)Nc2cccc(C)c2)cc(Br)c1OCC(=O)Nc1cccc(C)c1C.

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

The InChIKey is PCMCZZOMZQDHKN-CIAFOILYSA-N. The full InChI is InChI=1S/C28H26BrN3O4/c1-17-7-5-9-22(11-17)31-28(34)21(15-30)12-20-13-23(29)27(25(14-20)35-4)36-16-26(33)32-24-10-6-8-18(2)19(24)3/h5-14H,16H2,1-4H3,(H,31,34)(H,32,33)/b21-12+.

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

(E)-3-[3-bromo-4-[2-(2,3-dimethylanilino)-2-oxoethoxy]-5-methoxyphenyl]-2-cyano-N-(3-methylphenyl)prop-2-enamide has a molecular weight of 548.44 g/mol, XLogP of 5.95, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-[3-bromo-4-[2-(2,3-dimethylanilino)-2-oxoethoxy]-5-methoxyphenyl]-2-cyano-N-(3-methylphenyl)prop-2-enamide is sourced from PubChem (CID 126266518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).