(E)-3-[3-bromo-5-methoxy-4-[2-(2-methylanilino)-2-oxoethoxy]phenyl]-2-cyano-N-(4-ethoxyphenyl)prop-2-enamide

C28H26BrN3O5 — CID 126272404

About (E)-3-[3-bromo-5-methoxy-4-[2-(2-methylanilino)-2-oxoethoxy]phenyl]-2-cyano-N-(4-ethoxyphenyl)prop-2-enamide

(E)-3-[3-bromo-5-methoxy-4-[2-(2-methylanilino)-2-oxoethoxy]phenyl]-2-cyano-N-(4-ethoxyphenyl)prop-2-enamide (PubChem CID 126272404) has the molecular formula C28H26BrN3O5 and a molecular weight of 564.44 g/mol. Its IUPAC name is (E)-3-[3-bromo-5-methoxy-4-[2-(2-methylanilino)-2-oxoethoxy]phenyl]-2-cyano-N-(4-ethoxyphenyl)prop-2-enamide.

Molecular Properties

• Compound Name: (E)-3-[3-bromo-5-methoxy-4-[2-(2-methylanilino)-2-oxoethoxy]phenyl]-2-cyano-N-(4-ethoxyphenyl)prop-2-enamide
• PubChem CID: 126272404
• Molecular Formula: C28H26BrN3O5
• Molecular Weight: 564.44 g/mol
• Exact Mass: 563.11
• IUPAC Name: (E)-3-[3-bromo-5-methoxy-4-[2-(2-methylanilino)-2-oxoethoxy]phenyl]-2-cyano-N-(4-ethoxyphenyl)prop-2-enamide
• SMILES: CCOc1ccc(NC(=O)/C(C#N)=C/c2cc(Br)c(OCC(=O)Nc3ccccc3C)c(OC)c2)cc1
• InChI: InChI=1S/C28H26BrN3O5/c1-4-36-22-11-9-21(10-12-22)31-28(34)20(16-30)13-19-14-23(29)27(25(15-19)35-3)37-17-26(33)32-24-8-6-5-7-18(24)2/h5-15H,4,17H2,1-3H3,(H,31,34)(H,32,33)/b20-13+
• InChIKey: PJIBJEODZRVPEI-DEDYPNTBSA-N
• XLogP: 5.73
• TPSA: 109.68 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	564.44
LogP ≤ 5	5.73
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

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-5-methoxy-4-[2-(2-methylanilino)-2-oxoethoxy]phenyl]-2-cyano-N-(4-ethoxyphenyl)prop-2-enamide?

The IUPAC name of (E)-3-[3-bromo-5-methoxy-4-[2-(2-methylanilino)-2-oxoethoxy]phenyl]-2-cyano-N-(4-ethoxyphenyl)prop-2-enamide (CID 126272404) is (E)-3-[3-bromo-5-methoxy-4-[2-(2-methylanilino)-2-oxoethoxy]phenyl]-2-cyano-N-(4-ethoxyphenyl)prop-2-enamide.

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

The canonical SMILES for (E)-3-[3-bromo-5-methoxy-4-[2-(2-methylanilino)-2-oxoethoxy]phenyl]-2-cyano-N-(4-ethoxyphenyl)prop-2-enamide is CCOc1ccc(NC(=O)/C(C#N)=C/c2cc(Br)c(OCC(=O)Nc3ccccc3C)c(OC)c2)cc1.

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

The InChIKey is PJIBJEODZRVPEI-DEDYPNTBSA-N. The full InChI is InChI=1S/C28H26BrN3O5/c1-4-36-22-11-9-21(10-12-22)31-28(34)20(16-30)13-19-14-23(29)27(25(15-19)35-3)37-17-26(33)32-24-8-6-5-7-18(24)2/h5-15H,4,17H2,1-3H3,(H,31,34)(H,32,33)/b20-13+.

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

(E)-3-[3-bromo-5-methoxy-4-[2-(2-methylanilino)-2-oxoethoxy]phenyl]-2-cyano-N-(4-ethoxyphenyl)prop-2-enamide has a molecular weight of 564.44 g/mol, XLogP of 5.73, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-[3-bromo-5-methoxy-4-[2-(2-methylanilino)-2-oxoethoxy]phenyl]-2-cyano-N-(4-ethoxyphenyl)prop-2-enamide is sourced from PubChem (CID 126272404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).