[(2R)-1-oxo-1-(2-phenylanilino)propan-2-yl] (E)-2-cyano-3-(4-methylphenyl)prop-2-enoate

C26H22N2O3 — CID 7581412

About [(2R)-1-oxo-1-(2-phenylanilino)propan-2-yl] (E)-2-cyano-3-(4-methylphenyl)prop-2-enoate

[(2R)-1-oxo-1-(2-phenylanilino)propan-2-yl] (E)-2-cyano-3-(4-methylphenyl)prop-2-enoate (PubChem CID 7581412) has the molecular formula C26H22N2O3 and a molecular weight of 410.47 g/mol. Its IUPAC name is [(2R)-1-oxo-1-(2-phenylanilino)propan-2-yl] (E)-2-cyano-3-(4-methylphenyl)prop-2-enoate.

Molecular Properties

• Compound Name: [(2R)-1-oxo-1-(2-phenylanilino)propan-2-yl] (E)-2-cyano-3-(4-methylphenyl)prop-2-enoate
• PubChem CID: 7581412
• Molecular Formula: C26H22N2O3
• Molecular Weight: 410.47 g/mol
• Exact Mass: 410.16
• IUPAC Name: [(2R)-1-oxo-1-(2-phenylanilino)propan-2-yl] (E)-2-cyano-3-(4-methylphenyl)prop-2-enoate
• SMILES: Cc1ccc(/C=C(\C#N)C(=O)O[C@H](C)C(=O)Nc2ccccc2-c2ccccc2)cc1
• InChI: InChI=1S/C26H22N2O3/c1-18-12-14-20(15-13-18)16-22(17-27)26(30)31-19(2)25(29)28-24-11-7-6-10-23(24)21-8-4-3-5-9-21/h3-16,19H,1-2H3,(H,28,29)/b22-16+/t19-/m1/s1
• InChIKey: YOBYXCDGCRKMAP-NDWLXSOOSA-N
• XLogP: 5.14
• TPSA: 79.19 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	410.47
LogP ≤ 5	5.14
H-Bond Donors ≤ 5	1
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 [(2R)-1-oxo-1-(2-phenylanilino)propan-2-yl] (E)-2-cyano-3-(4-methylphenyl)prop-2-enoate?

The IUPAC name of [(2R)-1-oxo-1-(2-phenylanilino)propan-2-yl] (E)-2-cyano-3-(4-methylphenyl)prop-2-enoate (CID 7581412) is [(2R)-1-oxo-1-(2-phenylanilino)propan-2-yl] (E)-2-cyano-3-(4-methylphenyl)prop-2-enoate.

What is the SMILES notation for [(2R)-1-oxo-1-(2-phenylanilino)propan-2-yl] (E)-2-cyano-3-(4-methylphenyl)prop-2-enoate?

The canonical SMILES for [(2R)-1-oxo-1-(2-phenylanilino)propan-2-yl] (E)-2-cyano-3-(4-methylphenyl)prop-2-enoate is Cc1ccc(/C=C(\C#N)C(=O)O[C@H](C)C(=O)Nc2ccccc2-c2ccccc2)cc1.

What is the InChIKey of [(2R)-1-oxo-1-(2-phenylanilino)propan-2-yl] (E)-2-cyano-3-(4-methylphenyl)prop-2-enoate?

The InChIKey is YOBYXCDGCRKMAP-NDWLXSOOSA-N. The full InChI is InChI=1S/C26H22N2O3/c1-18-12-14-20(15-13-18)16-22(17-27)26(30)31-19(2)25(29)28-24-11-7-6-10-23(24)21-8-4-3-5-9-21/h3-16,19H,1-2H3,(H,28,29)/b22-16+/t19-/m1/s1.

What are the key properties of [(2R)-1-oxo-1-(2-phenylanilino)propan-2-yl] (E)-2-cyano-3-(4-methylphenyl)prop-2-enoate?

[(2R)-1-oxo-1-(2-phenylanilino)propan-2-yl] (E)-2-cyano-3-(4-methylphenyl)prop-2-enoate has a molecular weight of 410.47 g/mol, XLogP of 5.14, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-1-oxo-1-(2-phenylanilino)propan-2-yl] (E)-2-cyano-3-(4-methylphenyl)prop-2-enoate is sourced from PubChem (CID 7581412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).