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

C25H19BrFN3O3 — CID 126384495

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

(Z)-3-[3-bromo-4-[2-(2-fluoroanilino)-2-oxoethoxy]phenyl]-2-cyano-N-(4-methylphenyl)prop-2-enamide (PubChem CID 126384495) has the molecular formula C25H19BrFN3O3 and a molecular weight of 508.35 g/mol. Its IUPAC name is (Z)-3-[3-bromo-4-[2-(2-fluoroanilino)-2-oxoethoxy]phenyl]-2-cyano-N-(4-methylphenyl)prop-2-enamide.

Molecular Properties

• Compound Name: (Z)-3-[3-bromo-4-[2-(2-fluoroanilino)-2-oxoethoxy]phenyl]-2-cyano-N-(4-methylphenyl)prop-2-enamide
• PubChem CID: 126384495
• Molecular Formula: C25H19BrFN3O3
• Molecular Weight: 508.35 g/mol
• Exact Mass: 507.06
• IUPAC Name: (Z)-3-[3-bromo-4-[2-(2-fluoroanilino)-2-oxoethoxy]phenyl]-2-cyano-N-(4-methylphenyl)prop-2-enamide
• SMILES: Cc1ccc(NC(=O)/C(C#N)=C\c2ccc(OCC(=O)Nc3ccccc3F)c(Br)c2)cc1
• InChI: InChI=1S/C25H19BrFN3O3/c1-16-6-9-19(10-7-16)29-25(32)18(14-28)12-17-8-11-23(20(26)13-17)33-15-24(31)30-22-5-3-2-4-21(22)27/h2-13H,15H2,1H3,(H,29,32)(H,30,31)/b18-12-
• InChIKey: CBLNPCCNRZVMDK-PDGQHHTCSA-N
• XLogP: 5.46
• 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	508.35
LogP ≤ 5	5.46
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 (Z)-3-[3-bromo-4-[2-(2-fluoroanilino)-2-oxoethoxy]phenyl]-2-cyano-N-(4-methylphenyl)prop-2-enamide?

The IUPAC name of (Z)-3-[3-bromo-4-[2-(2-fluoroanilino)-2-oxoethoxy]phenyl]-2-cyano-N-(4-methylphenyl)prop-2-enamide (CID 126384495) is (Z)-3-[3-bromo-4-[2-(2-fluoroanilino)-2-oxoethoxy]phenyl]-2-cyano-N-(4-methylphenyl)prop-2-enamide.

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

The canonical SMILES for (Z)-3-[3-bromo-4-[2-(2-fluoroanilino)-2-oxoethoxy]phenyl]-2-cyano-N-(4-methylphenyl)prop-2-enamide is Cc1ccc(NC(=O)/C(C#N)=C\c2ccc(OCC(=O)Nc3ccccc3F)c(Br)c2)cc1.

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

The InChIKey is CBLNPCCNRZVMDK-PDGQHHTCSA-N. The full InChI is InChI=1S/C25H19BrFN3O3/c1-16-6-9-19(10-7-16)29-25(32)18(14-28)12-17-8-11-23(20(26)13-17)33-15-24(31)30-22-5-3-2-4-21(22)27/h2-13H,15H2,1H3,(H,29,32)(H,30,31)/b18-12-.

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

(Z)-3-[3-bromo-4-[2-(2-fluoroanilino)-2-oxoethoxy]phenyl]-2-cyano-N-(4-methylphenyl)prop-2-enamide has a molecular weight of 508.35 g/mol, XLogP of 5.46, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-3-[3-bromo-4-[2-(2-fluoroanilino)-2-oxoethoxy]phenyl]-2-cyano-N-(4-methylphenyl)prop-2-enamide is sourced from PubChem (CID 126384495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).