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

C28H23NO4 — CID 72714168

IUPAC[(2R,3R)-4-oxo-2-phenyl-1-[(E)-3-phenylprop-2-enoyl]-2,3-dihydropyridin-3-yl] 2-phenylacetate
SMILESO=C(Cc1ccccc1)O[C@H]1C(=O)C=CN(C(=O)/C=C/c2ccccc2)[C@@H]1c1ccccc1
InChIInChI=1S/C28H23NO4/c30-24-18-19-29(25(31)17-16-21-10-4-1-5-11-21)27(23-14-8-3-9-15-23)28(24)33-26(32)20-22-12-6-2-7-13-22/h1-19,27-28H,20H2/b17-16+/t27-,28+/m1/s1
InChIKeyAHWXKFSXPQEOBA-OBZJFUGQSA-N
MW437.50 g/mol
LogP4.52
Rot. Bonds6

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

[(2R,3R)-4-oxo-2-phenyl-1-[(E)-3-phenylprop-2-enoyl]-2,3-dihydropyridin-3-yl] 2-phenylacetate (PubChem CID 72714168) has the molecular formula C28H23NO4 and a molecular weight of 437.50 g/mol. Its IUPAC name is [(2R,3R)-4-oxo-2-phenyl-1-[(E)-3-phenylprop-2-enoyl]-2,3-dihydropyridin-3-yl] 2-phenylacetate.

Molecular Properties

Compound Name[(2R,3R)-4-oxo-2-phenyl-1-[(E)-3-phenylprop-2-enoyl]-2,3-dihydropyridin-3-yl] 2-phenylacetate
PubChem CID72714168
Molecular FormulaC28H23NO4
Molecular Weight437.50 g/mol
Exact Mass437.16
IUPAC Name[(2R,3R)-4-oxo-2-phenyl-1-[(E)-3-phenylprop-2-enoyl]-2,3-dihydropyridin-3-yl] 2-phenylacetate
SMILESO=C(Cc1ccccc1)O[C@H]1C(=O)C=CN(C(=O)/C=C/c2ccccc2)[C@@H]1c1ccccc1
InChIInChI=1S/C28H23NO4/c30-24-18-19-29(25(31)17-16-21-10-4-1-5-11-21)27(23-14-8-3-9-15-23)28(24)33-26(32)20-22-12-6-2-7-13-22/h1-19,27-28H,20H2/b17-16+/t27-,28+/m1/s1
InChIKeyAHWXKFSXPQEOBA-OBZJFUGQSA-N
XLogP4.52
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.50
LogP ≤ 54.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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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] 2-phenylacetate?
The IUPAC name of [(2R,3R)-4-oxo-2-phenyl-1-[(E)-3-phenylprop-2-enoyl]-2,3-dihydropyridin-3-yl] 2-phenylacetate (CID 72714168) is [(2R,3R)-4-oxo-2-phenyl-1-[(E)-3-phenylprop-2-enoyl]-2,3-dihydropyridin-3-yl] 2-phenylacetate.
What is the SMILES notation for [(2R,3R)-4-oxo-2-phenyl-1-[(E)-3-phenylprop-2-enoyl]-2,3-dihydropyridin-3-yl] 2-phenylacetate?
The canonical SMILES for [(2R,3R)-4-oxo-2-phenyl-1-[(E)-3-phenylprop-2-enoyl]-2,3-dihydropyridin-3-yl] 2-phenylacetate is O=C(Cc1ccccc1)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] 2-phenylacetate?
The InChIKey is AHWXKFSXPQEOBA-OBZJFUGQSA-N. The full InChI is InChI=1S/C28H23NO4/c30-24-18-19-29(25(31)17-16-21-10-4-1-5-11-21)27(23-14-8-3-9-15-23)28(24)33-26(32)20-22-12-6-2-7-13-22/h1-19,27-28H,20H2/b17-16+/t27-,28+/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] 2-phenylacetate?
[(2R,3R)-4-oxo-2-phenyl-1-[(E)-3-phenylprop-2-enoyl]-2,3-dihydropyridin-3-yl] 2-phenylacetate has a molecular weight of 437.50 g/mol, XLogP of 4.52, 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] 2-phenylacetate is sourced from PubChem (CID 72714168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).