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

C25H19BrClN3O3 — CID 126225560

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

(E)-3-[3-bromo-4-[2-(4-chloroanilino)-2-oxoethoxy]phenyl]-2-cyano-N-(4-methylphenyl)prop-2-enamide (PubChem CID 126225560) has the molecular formula C25H19BrClN3O3 and a molecular weight of 524.80 g/mol. Its IUPAC name is (E)-3-[3-bromo-4-[2-(4-chloroanilino)-2-oxoethoxy]phenyl]-2-cyano-N-(4-methylphenyl)prop-2-enamide.

Molecular Properties

• Compound Name: (E)-3-[3-bromo-4-[2-(4-chloroanilino)-2-oxoethoxy]phenyl]-2-cyano-N-(4-methylphenyl)prop-2-enamide
• PubChem CID: 126225560
• Molecular Formula: C25H19BrClN3O3
• Molecular Weight: 524.80 g/mol
• Exact Mass: 523.03
• IUPAC Name: (E)-3-[3-bromo-4-[2-(4-chloroanilino)-2-oxoethoxy]phenyl]-2-cyano-N-(4-methylphenyl)prop-2-enamide
• SMILES: Cc1ccc(NC(=O)/C(C#N)=C/c2ccc(OCC(=O)Nc3ccc(Cl)cc3)c(Br)c2)cc1
• InChI: InChI=1S/C25H19BrClN3O3/c1-16-2-7-21(8-3-16)30-25(32)18(14-28)12-17-4-11-23(22(26)13-17)33-15-24(31)29-20-9-5-19(27)6-10-20/h2-13H,15H2,1H3,(H,29,31)(H,30,32)/b18-12+
• InChIKey: LWLIMNQXROVDID-LDADJPATSA-N
• XLogP: 5.97
• TPSA: 91.22 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	524.80
LogP ≤ 5	5.97
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

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-(4-chloroanilino)-2-oxoethoxy]phenyl]-2-cyano-N-(4-methylphenyl)prop-2-enamide?

The IUPAC name of (E)-3-[3-bromo-4-[2-(4-chloroanilino)-2-oxoethoxy]phenyl]-2-cyano-N-(4-methylphenyl)prop-2-enamide (CID 126225560) is (E)-3-[3-bromo-4-[2-(4-chloroanilino)-2-oxoethoxy]phenyl]-2-cyano-N-(4-methylphenyl)prop-2-enamide.

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

The canonical SMILES for (E)-3-[3-bromo-4-[2-(4-chloroanilino)-2-oxoethoxy]phenyl]-2-cyano-N-(4-methylphenyl)prop-2-enamide is Cc1ccc(NC(=O)/C(C#N)=C/c2ccc(OCC(=O)Nc3ccc(Cl)cc3)c(Br)c2)cc1.

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

The InChIKey is LWLIMNQXROVDID-LDADJPATSA-N. The full InChI is InChI=1S/C25H19BrClN3O3/c1-16-2-7-21(8-3-16)30-25(32)18(14-28)12-17-4-11-23(22(26)13-17)33-15-24(31)29-20-9-5-19(27)6-10-20/h2-13H,15H2,1H3,(H,29,31)(H,30,32)/b18-12+.

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

(E)-3-[3-bromo-4-[2-(4-chloroanilino)-2-oxoethoxy]phenyl]-2-cyano-N-(4-methylphenyl)prop-2-enamide has a molecular weight of 524.80 g/mol, XLogP of 5.97, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-[3-bromo-4-[2-(4-chloroanilino)-2-oxoethoxy]phenyl]-2-cyano-N-(4-methylphenyl)prop-2-enamide is sourced from PubChem (CID 126225560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).