(E)-3-[4-(2-anilino-2-oxoethoxy)-3-bromo-5-ethoxyphenyl]-2-cyano-N-(4-hydroxyphenyl)prop-2-enamide

C26H22BrN3O5 — CID 126055793

About (E)-3-[4-(2-anilino-2-oxoethoxy)-3-bromo-5-ethoxyphenyl]-2-cyano-N-(4-hydroxyphenyl)prop-2-enamide

(E)-3-[4-(2-anilino-2-oxoethoxy)-3-bromo-5-ethoxyphenyl]-2-cyano-N-(4-hydroxyphenyl)prop-2-enamide (PubChem CID 126055793) has the molecular formula C26H22BrN3O5 and a molecular weight of 536.38 g/mol. Its IUPAC name is (E)-3-[4-(2-anilino-2-oxoethoxy)-3-bromo-5-ethoxyphenyl]-2-cyano-N-(4-hydroxyphenyl)prop-2-enamide.

Molecular Properties

• Compound Name: (E)-3-[4-(2-anilino-2-oxoethoxy)-3-bromo-5-ethoxyphenyl]-2-cyano-N-(4-hydroxyphenyl)prop-2-enamide
• PubChem CID: 126055793
• Molecular Formula: C26H22BrN3O5
• Molecular Weight: 536.38 g/mol
• Exact Mass: 535.07
• IUPAC Name: (E)-3-[4-(2-anilino-2-oxoethoxy)-3-bromo-5-ethoxyphenyl]-2-cyano-N-(4-hydroxyphenyl)prop-2-enamide
• SMILES: CCOc1cc(/C=C(\C#N)C(=O)Nc2ccc(O)cc2)cc(Br)c1OCC(=O)Nc1ccccc1
• InChI: InChI=1S/C26H22BrN3O5/c1-2-34-23-14-17(12-18(15-28)26(33)30-20-8-10-21(31)11-9-20)13-22(27)25(23)35-16-24(32)29-19-6-4-3-5-7-19/h3-14,31H,2,16H2,1H3,(H,29,32)(H,30,33)/b18-12+
• InChIKey: WJVPBIOYFHRMMR-LDADJPATSA-N
• XLogP: 5.12
• TPSA: 120.68 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	536.38
LogP ≤ 5	5.12
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

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-[4-(2-anilino-2-oxoethoxy)-3-bromo-5-ethoxyphenyl]-2-cyano-N-(4-hydroxyphenyl)prop-2-enamide?

The IUPAC name of (E)-3-[4-(2-anilino-2-oxoethoxy)-3-bromo-5-ethoxyphenyl]-2-cyano-N-(4-hydroxyphenyl)prop-2-enamide (CID 126055793) is (E)-3-[4-(2-anilino-2-oxoethoxy)-3-bromo-5-ethoxyphenyl]-2-cyano-N-(4-hydroxyphenyl)prop-2-enamide.

What is the SMILES notation for (E)-3-[4-(2-anilino-2-oxoethoxy)-3-bromo-5-ethoxyphenyl]-2-cyano-N-(4-hydroxyphenyl)prop-2-enamide?

The canonical SMILES for (E)-3-[4-(2-anilino-2-oxoethoxy)-3-bromo-5-ethoxyphenyl]-2-cyano-N-(4-hydroxyphenyl)prop-2-enamide is CCOc1cc(/C=C(\C#N)C(=O)Nc2ccc(O)cc2)cc(Br)c1OCC(=O)Nc1ccccc1.

What is the InChIKey of (E)-3-[4-(2-anilino-2-oxoethoxy)-3-bromo-5-ethoxyphenyl]-2-cyano-N-(4-hydroxyphenyl)prop-2-enamide?

The InChIKey is WJVPBIOYFHRMMR-LDADJPATSA-N. The full InChI is InChI=1S/C26H22BrN3O5/c1-2-34-23-14-17(12-18(15-28)26(33)30-20-8-10-21(31)11-9-20)13-22(27)25(23)35-16-24(32)29-19-6-4-3-5-7-19/h3-14,31H,2,16H2,1H3,(H,29,32)(H,30,33)/b18-12+.

What are the key properties of (E)-3-[4-(2-anilino-2-oxoethoxy)-3-bromo-5-ethoxyphenyl]-2-cyano-N-(4-hydroxyphenyl)prop-2-enamide?

(E)-3-[4-(2-anilino-2-oxoethoxy)-3-bromo-5-ethoxyphenyl]-2-cyano-N-(4-hydroxyphenyl)prop-2-enamide has a molecular weight of 536.38 g/mol, XLogP of 5.12, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-[4-(2-anilino-2-oxoethoxy)-3-bromo-5-ethoxyphenyl]-2-cyano-N-(4-hydroxyphenyl)prop-2-enamide is sourced from PubChem (CID 126055793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).