(E)-3-[3-chloro-4-[2-(2-fluoroanilino)-2-oxoethoxy]phenyl]-2-cyano-N-(4-ethoxyphenyl)prop-2-enamide

C26H21ClFN3O4 — CID 6038857

About (E)-3-[3-chloro-4-[2-(2-fluoroanilino)-2-oxoethoxy]phenyl]-2-cyano-N-(4-ethoxyphenyl)prop-2-enamide

(E)-3-[3-chloro-4-[2-(2-fluoroanilino)-2-oxoethoxy]phenyl]-2-cyano-N-(4-ethoxyphenyl)prop-2-enamide (PubChem CID 6038857) has the molecular formula C26H21ClFN3O4 and a molecular weight of 493.92 g/mol. Its IUPAC name is (E)-3-[3-chloro-4-[2-(2-fluoroanilino)-2-oxoethoxy]phenyl]-2-cyano-N-(4-ethoxyphenyl)prop-2-enamide.

Molecular Properties

• Compound Name: (E)-3-[3-chloro-4-[2-(2-fluoroanilino)-2-oxoethoxy]phenyl]-2-cyano-N-(4-ethoxyphenyl)prop-2-enamide
• PubChem CID: 6038857
• Molecular Formula: C26H21ClFN3O4
• Molecular Weight: 493.92 g/mol
• Exact Mass: 493.12
• IUPAC Name: (E)-3-[3-chloro-4-[2-(2-fluoroanilino)-2-oxoethoxy]phenyl]-2-cyano-N-(4-ethoxyphenyl)prop-2-enamide
• SMILES: CCOc1ccc(NC(=O)/C(C#N)=C/c2ccc(OCC(=O)Nc3ccccc3F)c(Cl)c2)cc1
• InChI: InChI=1S/C26H21ClFN3O4/c1-2-34-20-10-8-19(9-11-20)30-26(33)18(15-29)13-17-7-12-24(21(27)14-17)35-16-25(32)31-23-6-4-3-5-22(23)28/h3-14H,2,16H2,1H3,(H,30,33)(H,31,32)/b18-13+
• InChIKey: ZNBBNPAOKVYIJY-QGOAFFKASA-N
• XLogP: 5.44
• TPSA: 100.45 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	493.92
LogP ≤ 5	5.44
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

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-chloro-4-[2-(2-fluoroanilino)-2-oxoethoxy]phenyl]-2-cyano-N-(4-ethoxyphenyl)prop-2-enamide?

The IUPAC name of (E)-3-[3-chloro-4-[2-(2-fluoroanilino)-2-oxoethoxy]phenyl]-2-cyano-N-(4-ethoxyphenyl)prop-2-enamide (CID 6038857) is (E)-3-[3-chloro-4-[2-(2-fluoroanilino)-2-oxoethoxy]phenyl]-2-cyano-N-(4-ethoxyphenyl)prop-2-enamide.

What is the SMILES notation for (E)-3-[3-chloro-4-[2-(2-fluoroanilino)-2-oxoethoxy]phenyl]-2-cyano-N-(4-ethoxyphenyl)prop-2-enamide?

The canonical SMILES for (E)-3-[3-chloro-4-[2-(2-fluoroanilino)-2-oxoethoxy]phenyl]-2-cyano-N-(4-ethoxyphenyl)prop-2-enamide is CCOc1ccc(NC(=O)/C(C#N)=C/c2ccc(OCC(=O)Nc3ccccc3F)c(Cl)c2)cc1.

What is the InChIKey of (E)-3-[3-chloro-4-[2-(2-fluoroanilino)-2-oxoethoxy]phenyl]-2-cyano-N-(4-ethoxyphenyl)prop-2-enamide?

The InChIKey is ZNBBNPAOKVYIJY-QGOAFFKASA-N. The full InChI is InChI=1S/C26H21ClFN3O4/c1-2-34-20-10-8-19(9-11-20)30-26(33)18(15-29)13-17-7-12-24(21(27)14-17)35-16-25(32)31-23-6-4-3-5-22(23)28/h3-14H,2,16H2,1H3,(H,30,33)(H,31,32)/b18-13+.

What are the key properties of (E)-3-[3-chloro-4-[2-(2-fluoroanilino)-2-oxoethoxy]phenyl]-2-cyano-N-(4-ethoxyphenyl)prop-2-enamide?

(E)-3-[3-chloro-4-[2-(2-fluoroanilino)-2-oxoethoxy]phenyl]-2-cyano-N-(4-ethoxyphenyl)prop-2-enamide has a molecular weight of 493.92 g/mol, XLogP of 5.44, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-[3-chloro-4-[2-(2-fluoroanilino)-2-oxoethoxy]phenyl]-2-cyano-N-(4-ethoxyphenyl)prop-2-enamide is sourced from PubChem (CID 6038857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).