[(2R,3R)-4-oxo-2-phenyl-1-[(E)-3-phenylprop-2-enoyl]-2,3-dihydropyridin-3-yl] (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate

C30H22F3NO4 — CID 72714167

About [(2R,3R)-4-oxo-2-phenyl-1-[(E)-3-phenylprop-2-enoyl]-2,3-dihydropyridin-3-yl] (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate

[(2R,3R)-4-oxo-2-phenyl-1-[(E)-3-phenylprop-2-enoyl]-2,3-dihydropyridin-3-yl] (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate (PubChem CID 72714167) has the molecular formula C30H22F3NO4 and a molecular weight of 517.50 g/mol. Its IUPAC name is [(2R,3R)-4-oxo-2-phenyl-1-[(E)-3-phenylprop-2-enoyl]-2,3-dihydropyridin-3-yl] (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate.

Molecular Properties

• Compound Name: [(2R,3R)-4-oxo-2-phenyl-1-[(E)-3-phenylprop-2-enoyl]-2,3-dihydropyridin-3-yl] (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate
• PubChem CID: 72714167
• Molecular Formula: C30H22F3NO4
• Molecular Weight: 517.50 g/mol
• Exact Mass: 517.15
• IUPAC Name: [(2R,3R)-4-oxo-2-phenyl-1-[(E)-3-phenylprop-2-enoyl]-2,3-dihydropyridin-3-yl] (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate
• SMILES: O=C(/C=C/c1cccc(C(F)(F)F)c1)O[C@H]1C(=O)C=CN(C(=O)/C=C/c2ccccc2)[C@@H]1c1ccccc1
• InChI: InChI=1S/C30H22F3NO4/c31-30(32,33)24-13-7-10-22(20-24)15-17-27(37)38-29-25(35)18-19-34(28(29)23-11-5-2-6-12-23)26(36)16-14-21-8-3-1-4-9-21/h1-20,28-29H/b16-14+,17-15+/t28-,29+/m1/s1
• InChIKey: OLUZFTFLPHJYDA-VUGCHJKLSA-N
• XLogP: 6.01
• TPSA: 63.68 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	517.50
LogP ≤ 5	6.01
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2R,3R)-4-oxo-2-phenyl-1-[(E)-3-phenylprop-2-enoyl]-2,3-dihydropyridin-3-yl] (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate?

The IUPAC name of [(2R,3R)-4-oxo-2-phenyl-1-[(E)-3-phenylprop-2-enoyl]-2,3-dihydropyridin-3-yl] (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate (CID 72714167) is [(2R,3R)-4-oxo-2-phenyl-1-[(E)-3-phenylprop-2-enoyl]-2,3-dihydropyridin-3-yl] (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate.

What is the SMILES notation for [(2R,3R)-4-oxo-2-phenyl-1-[(E)-3-phenylprop-2-enoyl]-2,3-dihydropyridin-3-yl] (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate?

The canonical SMILES for [(2R,3R)-4-oxo-2-phenyl-1-[(E)-3-phenylprop-2-enoyl]-2,3-dihydropyridin-3-yl] (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate is O=C(/C=C/c1cccc(C(F)(F)F)c1)O[C@H]1C(=O)C=CN(C(=O)/C=C/c2ccccc2)[C@@H]1c1ccccc1.

What is the InChIKey of [(2R,3R)-4-oxo-2-phenyl-1-[(E)-3-phenylprop-2-enoyl]-2,3-dihydropyridin-3-yl] (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate?

The InChIKey is OLUZFTFLPHJYDA-VUGCHJKLSA-N. The full InChI is InChI=1S/C30H22F3NO4/c31-30(32,33)24-13-7-10-22(20-24)15-17-27(37)38-29-25(35)18-19-34(28(29)23-11-5-2-6-12-23)26(36)16-14-21-8-3-1-4-9-21/h1-20,28-29H/b16-14+,17-15+/t28-,29+/m1/s1.

What are the key properties of [(2R,3R)-4-oxo-2-phenyl-1-[(E)-3-phenylprop-2-enoyl]-2,3-dihydropyridin-3-yl] (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate?

[(2R,3R)-4-oxo-2-phenyl-1-[(E)-3-phenylprop-2-enoyl]-2,3-dihydropyridin-3-yl] (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate has a molecular weight of 517.50 g/mol, XLogP of 6.01, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3R)-4-oxo-2-phenyl-1-[(E)-3-phenylprop-2-enoyl]-2,3-dihydropyridin-3-yl] (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate is sourced from PubChem (CID 72714167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).