2-cyano-N-(2,3-dimethylphenyl)-3-[4-[2-(2-fluoroanilino)-2-oxoethoxy]-3-methoxyphenyl]prop-2-enamide

C27H24FN3O4 — CID 3890322

About 2-cyano-N-(2,3-dimethylphenyl)-3-[4-[2-(2-fluoroanilino)-2-oxoethoxy]-3-methoxyphenyl]prop-2-enamide

2-cyano-N-(2,3-dimethylphenyl)-3-[4-[2-(2-fluoroanilino)-2-oxoethoxy]-3-methoxyphenyl]prop-2-enamide (PubChem CID 3890322) has the molecular formula C27H24FN3O4 and a molecular weight of 473.50 g/mol. Its IUPAC name is 2-cyano-N-(2,3-dimethylphenyl)-3-[4-[2-(2-fluoroanilino)-2-oxoethoxy]-3-methoxyphenyl]prop-2-enamide.

Molecular Properties

• Compound Name: 2-cyano-N-(2,3-dimethylphenyl)-3-[4-[2-(2-fluoroanilino)-2-oxoethoxy]-3-methoxyphenyl]prop-2-enamide
• PubChem CID: 3890322
• Molecular Formula: C27H24FN3O4
• Molecular Weight: 473.50 g/mol
• Exact Mass: 473.18
• IUPAC Name: 2-cyano-N-(2,3-dimethylphenyl)-3-[4-[2-(2-fluoroanilino)-2-oxoethoxy]-3-methoxyphenyl]prop-2-enamide
• SMILES: COc1cc(C=C(C#N)C(=O)Nc2cccc(C)c2C)ccc1OCC(=O)Nc1ccccc1F
• InChI: InChI=1S/C27H24FN3O4/c1-17-7-6-10-22(18(17)2)31-27(33)20(15-29)13-19-11-12-24(25(14-19)34-3)35-16-26(32)30-23-9-5-4-8-21(23)28/h4-14H,16H2,1-3H3,(H,30,32)(H,31,33)
• InChIKey: HMQRUZVWGZHFMU-UHFFFAOYSA-N
• XLogP: 5.01
• TPSA: 100.45 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	473.50
LogP ≤ 5	5.01
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 2-cyano-N-(2,3-dimethylphenyl)-3-[4-[2-(2-fluoroanilino)-2-oxoethoxy]-3-methoxyphenyl]prop-2-enamide?

The IUPAC name of 2-cyano-N-(2,3-dimethylphenyl)-3-[4-[2-(2-fluoroanilino)-2-oxoethoxy]-3-methoxyphenyl]prop-2-enamide (CID 3890322) is 2-cyano-N-(2,3-dimethylphenyl)-3-[4-[2-(2-fluoroanilino)-2-oxoethoxy]-3-methoxyphenyl]prop-2-enamide.

What is the SMILES notation for 2-cyano-N-(2,3-dimethylphenyl)-3-[4-[2-(2-fluoroanilino)-2-oxoethoxy]-3-methoxyphenyl]prop-2-enamide?

The canonical SMILES for 2-cyano-N-(2,3-dimethylphenyl)-3-[4-[2-(2-fluoroanilino)-2-oxoethoxy]-3-methoxyphenyl]prop-2-enamide is COc1cc(C=C(C#N)C(=O)Nc2cccc(C)c2C)ccc1OCC(=O)Nc1ccccc1F.

What is the InChIKey of 2-cyano-N-(2,3-dimethylphenyl)-3-[4-[2-(2-fluoroanilino)-2-oxoethoxy]-3-methoxyphenyl]prop-2-enamide?

The InChIKey is HMQRUZVWGZHFMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24FN3O4/c1-17-7-6-10-22(18(17)2)31-27(33)20(15-29)13-19-11-12-24(25(14-19)34-3)35-16-26(32)30-23-9-5-4-8-21(23)28/h4-14H,16H2,1-3H3,(H,30,32)(H,31,33).

What are the key properties of 2-cyano-N-(2,3-dimethylphenyl)-3-[4-[2-(2-fluoroanilino)-2-oxoethoxy]-3-methoxyphenyl]prop-2-enamide?

2-cyano-N-(2,3-dimethylphenyl)-3-[4-[2-(2-fluoroanilino)-2-oxoethoxy]-3-methoxyphenyl]prop-2-enamide has a molecular weight of 473.50 g/mol, XLogP of 5.01, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-cyano-N-(2,3-dimethylphenyl)-3-[4-[2-(2-fluoroanilino)-2-oxoethoxy]-3-methoxyphenyl]prop-2-enamide is sourced from PubChem (CID 3890322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).