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

C25H23NO4 — CID 72714165

IUPAC[(2R,3R)-4-oxo-2-phenyl-1-[(E)-3-phenylprop-2-enoyl]-2,3-dihydropyridin-3-yl] cyclobutanecarboxylate
SMILESO=C(O[C@H]1C(=O)C=CN(C(=O)/C=C/c2ccccc2)[C@@H]1c1ccccc1)C1CCC1
InChIInChI=1S/C25H23NO4/c27-21-16-17-26(22(28)15-14-18-8-3-1-4-9-18)23(19-10-5-2-6-11-19)24(21)30-25(29)20-12-7-13-20/h1-6,8-11,14-17,20,23-24H,7,12-13H2/b15-14+/t23-,24+/m1/s1
InChIKeyTXPQFCWGLBQAOK-HPYXHBHTSA-N
MW401.46 g/mol
LogP4.08
Rot. Bonds5

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

[(2R,3R)-4-oxo-2-phenyl-1-[(E)-3-phenylprop-2-enoyl]-2,3-dihydropyridin-3-yl] cyclobutanecarboxylate (PubChem CID 72714165) has the molecular formula C25H23NO4 and a molecular weight of 401.46 g/mol. Its IUPAC name is [(2R,3R)-4-oxo-2-phenyl-1-[(E)-3-phenylprop-2-enoyl]-2,3-dihydropyridin-3-yl] cyclobutanecarboxylate.

Molecular Properties

Compound Name[(2R,3R)-4-oxo-2-phenyl-1-[(E)-3-phenylprop-2-enoyl]-2,3-dihydropyridin-3-yl] cyclobutanecarboxylate
PubChem CID72714165
Molecular FormulaC25H23NO4
Molecular Weight401.46 g/mol
Exact Mass401.16
IUPAC Name[(2R,3R)-4-oxo-2-phenyl-1-[(E)-3-phenylprop-2-enoyl]-2,3-dihydropyridin-3-yl] cyclobutanecarboxylate
SMILESO=C(O[C@H]1C(=O)C=CN(C(=O)/C=C/c2ccccc2)[C@@H]1c1ccccc1)C1CCC1
InChIInChI=1S/C25H23NO4/c27-21-16-17-26(22(28)15-14-18-8-3-1-4-9-18)23(19-10-5-2-6-11-19)24(21)30-25(29)20-12-7-13-20/h1-6,8-11,14-17,20,23-24H,7,12-13H2/b15-14+/t23-,24+/m1/s1
InChIKeyTXPQFCWGLBQAOK-HPYXHBHTSA-N
XLogP4.08
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.46
LogP ≤ 54.08
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] cyclobutanecarboxylate?
The IUPAC name of [(2R,3R)-4-oxo-2-phenyl-1-[(E)-3-phenylprop-2-enoyl]-2,3-dihydropyridin-3-yl] cyclobutanecarboxylate (CID 72714165) is [(2R,3R)-4-oxo-2-phenyl-1-[(E)-3-phenylprop-2-enoyl]-2,3-dihydropyridin-3-yl] cyclobutanecarboxylate.
What is the SMILES notation for [(2R,3R)-4-oxo-2-phenyl-1-[(E)-3-phenylprop-2-enoyl]-2,3-dihydropyridin-3-yl] cyclobutanecarboxylate?
The canonical SMILES for [(2R,3R)-4-oxo-2-phenyl-1-[(E)-3-phenylprop-2-enoyl]-2,3-dihydropyridin-3-yl] cyclobutanecarboxylate is O=C(O[C@H]1C(=O)C=CN(C(=O)/C=C/c2ccccc2)[C@@H]1c1ccccc1)C1CCC1.
What is the InChIKey of [(2R,3R)-4-oxo-2-phenyl-1-[(E)-3-phenylprop-2-enoyl]-2,3-dihydropyridin-3-yl] cyclobutanecarboxylate?
The InChIKey is TXPQFCWGLBQAOK-HPYXHBHTSA-N. The full InChI is InChI=1S/C25H23NO4/c27-21-16-17-26(22(28)15-14-18-8-3-1-4-9-18)23(19-10-5-2-6-11-19)24(21)30-25(29)20-12-7-13-20/h1-6,8-11,14-17,20,23-24H,7,12-13H2/b15-14+/t23-,24+/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] cyclobutanecarboxylate?
[(2R,3R)-4-oxo-2-phenyl-1-[(E)-3-phenylprop-2-enoyl]-2,3-dihydropyridin-3-yl] cyclobutanecarboxylate has a molecular weight of 401.46 g/mol, XLogP of 4.08, 5 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] cyclobutanecarboxylate is sourced from PubChem (CID 72714165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).