Ethyl 4-[[(Z)-2-cyano-3-(4-fluoroanilino)prop-2-enoyl]amino]benzoate

C₁₉H₁₆FN₃O₃ — CID 108823977

About Ethyl 4-[[(Z)-2-cyano-3-(4-fluoroanilino)prop-2-enoyl]amino]benzoate

Ethyl 4-[[(Z)-2-cyano-3-(4-fluoroanilino)prop-2-enoyl]amino]benzoate (PubChem CID 108823977) has the molecular formula C₁₉H₁₆FN₃O₃ and a molecular weight of 353.35 g/mol. Its IUPAC name is ethyl 4-[[(Z)-2-cyano-3-(4-fluoroanilino)prop-2-enoyl]amino]benzoate.

Molecular Properties

• Compound Name: Ethyl 4-[[(Z)-2-cyano-3-(4-fluoroanilino)prop-2-enoyl]amino]benzoate
• PubChem CID: 108823977
• Molecular Formula: C₁₉H₁₆FN₃O₃
• Molecular Weight: 353.35 g/mol
• Exact Mass: 353.12
• IUPAC Name: ethyl 4-[[(Z)-2-cyano-3-(4-fluoroanilino)prop-2-enoyl]amino]benzoate
• SMILES: CCOC(=O)c1ccc(NC(=O)/C(C#N)=C\Nc2ccc(F)cc2)cc1
• InChI: InChI=1S/C19H16FN3O3/c1-2-26-19(25)13-3-7-17(8-4-13)23-18(24)14(11-21)12-22-16-9-5-15(20)6-10-16/h3-10,12,22H,2H2,1H3,(H,23,24)/b14-12-
• InChIKey: NIFWXEJQVOMESN-OWBHPGMISA-N
• XLogP: 3.46
• TPSA: 91.22 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	353.35
LogP ≤ 5	3.46
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 Ethyl 4-[[(Z)-2-cyano-3-(4-fluoroanilino)prop-2-enoyl]amino]benzoate?

The IUPAC name of Ethyl 4-[[(Z)-2-cyano-3-(4-fluoroanilino)prop-2-enoyl]amino]benzoate (CID 108823977) is ethyl 4-[[(Z)-2-cyano-3-(4-fluoroanilino)prop-2-enoyl]amino]benzoate.

What is the SMILES notation for Ethyl 4-[[(Z)-2-cyano-3-(4-fluoroanilino)prop-2-enoyl]amino]benzoate?

The canonical SMILES for Ethyl 4-[[(Z)-2-cyano-3-(4-fluoroanilino)prop-2-enoyl]amino]benzoate is CCOC(=O)c1ccc(NC(=O)/C(C#N)=C\Nc2ccc(F)cc2)cc1.

What is the InChIKey of Ethyl 4-[[(Z)-2-cyano-3-(4-fluoroanilino)prop-2-enoyl]amino]benzoate?

The InChIKey is NIFWXEJQVOMESN-OWBHPGMISA-N. The full InChI is InChI=1S/C19H16FN3O3/c1-2-26-19(25)13-3-7-17(8-4-13)23-18(24)14(11-21)12-22-16-9-5-15(20)6-10-16/h3-10,12,22H,2H2,1H3,(H,23,24)/b14-12-.

What are the key properties of Ethyl 4-[[(Z)-2-cyano-3-(4-fluoroanilino)prop-2-enoyl]amino]benzoate?

Ethyl 4-[[(Z)-2-cyano-3-(4-fluoroanilino)prop-2-enoyl]amino]benzoate has a molecular weight of 353.35 g/mol, XLogP of 3.46, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for Ethyl 4-[[(Z)-2-cyano-3-(4-fluoroanilino)prop-2-enoyl]amino]benzoate is sourced from PubChem (CID 108823977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 108823977 — identifiers, structure, computed properties (public domain)

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