(E)-3-[3-bromo-4-[2-(2-fluoroanilino)-2-oxoethoxy]phenyl]-N-(2-chlorophenyl)-2-cyanoprop-2-enamide

C24H16BrClFN3O3 — CID 126383035

About (E)-3-[3-bromo-4-[2-(2-fluoroanilino)-2-oxoethoxy]phenyl]-N-(2-chlorophenyl)-2-cyanoprop-2-enamide

(E)-3-[3-bromo-4-[2-(2-fluoroanilino)-2-oxoethoxy]phenyl]-N-(2-chlorophenyl)-2-cyanoprop-2-enamide (PubChem CID 126383035) has the molecular formula C24H16BrClFN3O3 and a molecular weight of 528.77 g/mol. Its IUPAC name is (E)-3-[3-bromo-4-[2-(2-fluoroanilino)-2-oxoethoxy]phenyl]-N-(2-chlorophenyl)-2-cyanoprop-2-enamide.

Molecular Properties

• Compound Name: (E)-3-[3-bromo-4-[2-(2-fluoroanilino)-2-oxoethoxy]phenyl]-N-(2-chlorophenyl)-2-cyanoprop-2-enamide
• PubChem CID: 126383035
• Molecular Formula: C24H16BrClFN3O3
• Molecular Weight: 528.77 g/mol
• Exact Mass: 527.00
• IUPAC Name: (E)-3-[3-bromo-4-[2-(2-fluoroanilino)-2-oxoethoxy]phenyl]-N-(2-chlorophenyl)-2-cyanoprop-2-enamide
• SMILES: N#C/C(=C\c1ccc(OCC(=O)Nc2ccccc2F)c(Br)c1)C(=O)Nc1ccccc1Cl
• InChI: InChI=1S/C24H16BrClFN3O3/c25-17-12-15(11-16(13-28)24(32)30-20-7-3-1-5-18(20)26)9-10-22(17)33-14-23(31)29-21-8-4-2-6-19(21)27/h1-12H,14H2,(H,29,31)(H,30,32)/b16-11+
• InChIKey: PJTNODJKULHVHN-LFIBNONCSA-N
• XLogP: 5.80
• 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	528.77
LogP ≤ 5	5.80
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-(2-fluoroanilino)-2-oxoethoxy]phenyl]-N-(2-chlorophenyl)-2-cyanoprop-2-enamide?

The IUPAC name of (E)-3-[3-bromo-4-[2-(2-fluoroanilino)-2-oxoethoxy]phenyl]-N-(2-chlorophenyl)-2-cyanoprop-2-enamide (CID 126383035) is (E)-3-[3-bromo-4-[2-(2-fluoroanilino)-2-oxoethoxy]phenyl]-N-(2-chlorophenyl)-2-cyanoprop-2-enamide.

What is the SMILES notation for (E)-3-[3-bromo-4-[2-(2-fluoroanilino)-2-oxoethoxy]phenyl]-N-(2-chlorophenyl)-2-cyanoprop-2-enamide?

The canonical SMILES for (E)-3-[3-bromo-4-[2-(2-fluoroanilino)-2-oxoethoxy]phenyl]-N-(2-chlorophenyl)-2-cyanoprop-2-enamide is N#C/C(=C\c1ccc(OCC(=O)Nc2ccccc2F)c(Br)c1)C(=O)Nc1ccccc1Cl.

What is the InChIKey of (E)-3-[3-bromo-4-[2-(2-fluoroanilino)-2-oxoethoxy]phenyl]-N-(2-chlorophenyl)-2-cyanoprop-2-enamide?

The InChIKey is PJTNODJKULHVHN-LFIBNONCSA-N. The full InChI is InChI=1S/C24H16BrClFN3O3/c25-17-12-15(11-16(13-28)24(32)30-20-7-3-1-5-18(20)26)9-10-22(17)33-14-23(31)29-21-8-4-2-6-19(21)27/h1-12H,14H2,(H,29,31)(H,30,32)/b16-11+.

What are the key properties of (E)-3-[3-bromo-4-[2-(2-fluoroanilino)-2-oxoethoxy]phenyl]-N-(2-chlorophenyl)-2-cyanoprop-2-enamide?

(E)-3-[3-bromo-4-[2-(2-fluoroanilino)-2-oxoethoxy]phenyl]-N-(2-chlorophenyl)-2-cyanoprop-2-enamide has a molecular weight of 528.77 g/mol, XLogP of 5.80, 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-(2-fluoroanilino)-2-oxoethoxy]phenyl]-N-(2-chlorophenyl)-2-cyanoprop-2-enamide is sourced from PubChem (CID 126383035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).