(E)-3-[3-bromo-4-[2-(3-methylanilino)-2-oxoethoxy]phenyl]-2-cyano-N-(4-hydroxyphenyl)prop-2-enamide

C25H20BrN3O4 — CID 126051604

About (E)-3-[3-bromo-4-[2-(3-methylanilino)-2-oxoethoxy]phenyl]-2-cyano-N-(4-hydroxyphenyl)prop-2-enamide

(E)-3-[3-bromo-4-[2-(3-methylanilino)-2-oxoethoxy]phenyl]-2-cyano-N-(4-hydroxyphenyl)prop-2-enamide (PubChem CID 126051604) has the molecular formula C25H20BrN3O4 and a molecular weight of 506.36 g/mol. Its IUPAC name is (E)-3-[3-bromo-4-[2-(3-methylanilino)-2-oxoethoxy]phenyl]-2-cyano-N-(4-hydroxyphenyl)prop-2-enamide.

Molecular Properties

• Compound Name: (E)-3-[3-bromo-4-[2-(3-methylanilino)-2-oxoethoxy]phenyl]-2-cyano-N-(4-hydroxyphenyl)prop-2-enamide
• PubChem CID: 126051604
• Molecular Formula: C25H20BrN3O4
• Molecular Weight: 506.36 g/mol
• Exact Mass: 505.06
• IUPAC Name: (E)-3-[3-bromo-4-[2-(3-methylanilino)-2-oxoethoxy]phenyl]-2-cyano-N-(4-hydroxyphenyl)prop-2-enamide
• SMILES: Cc1cccc(NC(=O)COc2ccc(/C=C(\C#N)C(=O)Nc3ccc(O)cc3)cc2Br)c1
• InChI: InChI=1S/C25H20BrN3O4/c1-16-3-2-4-20(11-16)28-24(31)15-33-23-10-5-17(13-22(23)26)12-18(14-27)25(32)29-19-6-8-21(30)9-7-19/h2-13,30H,15H2,1H3,(H,28,31)(H,29,32)/b18-12+
• InChIKey: FOEYFEYJLOSBMN-LDADJPATSA-N
• XLogP: 5.03
• TPSA: 111.45 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	506.36
LogP ≤ 5	5.03
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', '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-(3-methylanilino)-2-oxoethoxy]phenyl]-2-cyano-N-(4-hydroxyphenyl)prop-2-enamide?

The IUPAC name of (E)-3-[3-bromo-4-[2-(3-methylanilino)-2-oxoethoxy]phenyl]-2-cyano-N-(4-hydroxyphenyl)prop-2-enamide (CID 126051604) is (E)-3-[3-bromo-4-[2-(3-methylanilino)-2-oxoethoxy]phenyl]-2-cyano-N-(4-hydroxyphenyl)prop-2-enamide.

What is the SMILES notation for (E)-3-[3-bromo-4-[2-(3-methylanilino)-2-oxoethoxy]phenyl]-2-cyano-N-(4-hydroxyphenyl)prop-2-enamide?

The canonical SMILES for (E)-3-[3-bromo-4-[2-(3-methylanilino)-2-oxoethoxy]phenyl]-2-cyano-N-(4-hydroxyphenyl)prop-2-enamide is Cc1cccc(NC(=O)COc2ccc(/C=C(\C#N)C(=O)Nc3ccc(O)cc3)cc2Br)c1.

What is the InChIKey of (E)-3-[3-bromo-4-[2-(3-methylanilino)-2-oxoethoxy]phenyl]-2-cyano-N-(4-hydroxyphenyl)prop-2-enamide?

The InChIKey is FOEYFEYJLOSBMN-LDADJPATSA-N. The full InChI is InChI=1S/C25H20BrN3O4/c1-16-3-2-4-20(11-16)28-24(31)15-33-23-10-5-17(13-22(23)26)12-18(14-27)25(32)29-19-6-8-21(30)9-7-19/h2-13,30H,15H2,1H3,(H,28,31)(H,29,32)/b18-12+.

What are the key properties of (E)-3-[3-bromo-4-[2-(3-methylanilino)-2-oxoethoxy]phenyl]-2-cyano-N-(4-hydroxyphenyl)prop-2-enamide?

(E)-3-[3-bromo-4-[2-(3-methylanilino)-2-oxoethoxy]phenyl]-2-cyano-N-(4-hydroxyphenyl)prop-2-enamide has a molecular weight of 506.36 g/mol, XLogP of 5.03, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-[3-bromo-4-[2-(3-methylanilino)-2-oxoethoxy]phenyl]-2-cyano-N-(4-hydroxyphenyl)prop-2-enamide is sourced from PubChem (CID 126051604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).