(Z)-3-[3-bromo-5-ethoxy-4-[2-(2-methoxyanilino)-2-oxoethoxy]phenyl]-N-(4-chlorophenyl)-2-cyanoprop-2-enamide

C27H23BrClN3O5 — CID 126394021

About (Z)-3-[3-bromo-5-ethoxy-4-[2-(2-methoxyanilino)-2-oxoethoxy]phenyl]-N-(4-chlorophenyl)-2-cyanoprop-2-enamide

(Z)-3-[3-bromo-5-ethoxy-4-[2-(2-methoxyanilino)-2-oxoethoxy]phenyl]-N-(4-chlorophenyl)-2-cyanoprop-2-enamide (PubChem CID 126394021) has the molecular formula C27H23BrClN3O5 and a molecular weight of 584.85 g/mol. Its IUPAC name is (Z)-3-[3-bromo-5-ethoxy-4-[2-(2-methoxyanilino)-2-oxoethoxy]phenyl]-N-(4-chlorophenyl)-2-cyanoprop-2-enamide.

Molecular Properties

• Compound Name: (Z)-3-[3-bromo-5-ethoxy-4-[2-(2-methoxyanilino)-2-oxoethoxy]phenyl]-N-(4-chlorophenyl)-2-cyanoprop-2-enamide
• PubChem CID: 126394021
• Molecular Formula: C27H23BrClN3O5
• Molecular Weight: 584.85 g/mol
• Exact Mass: 583.05
• IUPAC Name: (Z)-3-[3-bromo-5-ethoxy-4-[2-(2-methoxyanilino)-2-oxoethoxy]phenyl]-N-(4-chlorophenyl)-2-cyanoprop-2-enamide
• SMILES: CCOc1cc(/C=C(/C#N)C(=O)Nc2ccc(Cl)cc2)cc(Br)c1OCC(=O)Nc1ccccc1OC
• InChI: InChI=1S/C27H23BrClN3O5/c1-3-36-24-14-17(12-18(15-30)27(34)31-20-10-8-19(29)9-11-20)13-21(28)26(24)37-16-25(33)32-22-6-4-5-7-23(22)35-2/h4-14H,3,16H2,1-2H3,(H,31,34)(H,32,33)/b18-12-
• InChIKey: ZZVHTBVCXDCNSV-PDGQHHTCSA-N
• XLogP: 6.07
• 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	584.85
LogP ≤ 5	6.07
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 (Z)-3-[3-bromo-5-ethoxy-4-[2-(2-methoxyanilino)-2-oxoethoxy]phenyl]-N-(4-chlorophenyl)-2-cyanoprop-2-enamide?

The IUPAC name of (Z)-3-[3-bromo-5-ethoxy-4-[2-(2-methoxyanilino)-2-oxoethoxy]phenyl]-N-(4-chlorophenyl)-2-cyanoprop-2-enamide (CID 126394021) is (Z)-3-[3-bromo-5-ethoxy-4-[2-(2-methoxyanilino)-2-oxoethoxy]phenyl]-N-(4-chlorophenyl)-2-cyanoprop-2-enamide.

What is the SMILES notation for (Z)-3-[3-bromo-5-ethoxy-4-[2-(2-methoxyanilino)-2-oxoethoxy]phenyl]-N-(4-chlorophenyl)-2-cyanoprop-2-enamide?

The canonical SMILES for (Z)-3-[3-bromo-5-ethoxy-4-[2-(2-methoxyanilino)-2-oxoethoxy]phenyl]-N-(4-chlorophenyl)-2-cyanoprop-2-enamide is CCOc1cc(/C=C(/C#N)C(=O)Nc2ccc(Cl)cc2)cc(Br)c1OCC(=O)Nc1ccccc1OC.

What is the InChIKey of (Z)-3-[3-bromo-5-ethoxy-4-[2-(2-methoxyanilino)-2-oxoethoxy]phenyl]-N-(4-chlorophenyl)-2-cyanoprop-2-enamide?

The InChIKey is ZZVHTBVCXDCNSV-PDGQHHTCSA-N. The full InChI is InChI=1S/C27H23BrClN3O5/c1-3-36-24-14-17(12-18(15-30)27(34)31-20-10-8-19(29)9-11-20)13-21(28)26(24)37-16-25(33)32-22-6-4-5-7-23(22)35-2/h4-14H,3,16H2,1-2H3,(H,31,34)(H,32,33)/b18-12-.

What are the key properties of (Z)-3-[3-bromo-5-ethoxy-4-[2-(2-methoxyanilino)-2-oxoethoxy]phenyl]-N-(4-chlorophenyl)-2-cyanoprop-2-enamide?

(Z)-3-[3-bromo-5-ethoxy-4-[2-(2-methoxyanilino)-2-oxoethoxy]phenyl]-N-(4-chlorophenyl)-2-cyanoprop-2-enamide has a molecular weight of 584.85 g/mol, XLogP of 6.07, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-3-[3-bromo-5-ethoxy-4-[2-(2-methoxyanilino)-2-oxoethoxy]phenyl]-N-(4-chlorophenyl)-2-cyanoprop-2-enamide is sourced from PubChem (CID 126394021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).