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

C24H21NO4 — CID 72714164

IUPAC[(2R,3R)-4-oxo-2-phenyl-1-[(E)-3-phenylprop-2-enoyl]-2,3-dihydropyridin-3-yl] cyclopropanecarboxylate
SMILESO=C(O[C@H]1C(=O)C=CN(C(=O)/C=C/c2ccccc2)[C@@H]1c1ccccc1)C1CC1
InChIInChI=1S/C24H21NO4/c26-20-15-16-25(21(27)14-11-17-7-3-1-4-8-17)22(18-9-5-2-6-10-18)23(20)29-24(28)19-12-13-19/h1-11,14-16,19,22-23H,12-13H2/b14-11+/t22-,23+/m1/s1
InChIKeyPICRQYVLYSNIDU-ZNRZVBFGSA-N
MW387.44 g/mol
LogP3.69
Rot. Bonds5

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

[(2R,3R)-4-oxo-2-phenyl-1-[(E)-3-phenylprop-2-enoyl]-2,3-dihydropyridin-3-yl] cyclopropanecarboxylate (PubChem CID 72714164) has the molecular formula C24H21NO4 and a molecular weight of 387.44 g/mol. Its IUPAC name is [(2R,3R)-4-oxo-2-phenyl-1-[(E)-3-phenylprop-2-enoyl]-2,3-dihydropyridin-3-yl] cyclopropanecarboxylate.

Molecular Properties

Compound Name[(2R,3R)-4-oxo-2-phenyl-1-[(E)-3-phenylprop-2-enoyl]-2,3-dihydropyridin-3-yl] cyclopropanecarboxylate
PubChem CID72714164
Molecular FormulaC24H21NO4
Molecular Weight387.44 g/mol
Exact Mass387.15
IUPAC Name[(2R,3R)-4-oxo-2-phenyl-1-[(E)-3-phenylprop-2-enoyl]-2,3-dihydropyridin-3-yl] cyclopropanecarboxylate
SMILESO=C(O[C@H]1C(=O)C=CN(C(=O)/C=C/c2ccccc2)[C@@H]1c1ccccc1)C1CC1
InChIInChI=1S/C24H21NO4/c26-20-15-16-25(21(27)14-11-17-7-3-1-4-8-17)22(18-9-5-2-6-10-18)23(20)29-24(28)19-12-13-19/h1-11,14-16,19,22-23H,12-13H2/b14-11+/t22-,23+/m1/s1
InChIKeyPICRQYVLYSNIDU-ZNRZVBFGSA-N
XLogP3.69
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.44
LogP ≤ 53.69
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] cyclopropanecarboxylate?
The IUPAC name of [(2R,3R)-4-oxo-2-phenyl-1-[(E)-3-phenylprop-2-enoyl]-2,3-dihydropyridin-3-yl] cyclopropanecarboxylate (CID 72714164) is [(2R,3R)-4-oxo-2-phenyl-1-[(E)-3-phenylprop-2-enoyl]-2,3-dihydropyridin-3-yl] cyclopropanecarboxylate.
What is the SMILES notation for [(2R,3R)-4-oxo-2-phenyl-1-[(E)-3-phenylprop-2-enoyl]-2,3-dihydropyridin-3-yl] cyclopropanecarboxylate?
The canonical SMILES for [(2R,3R)-4-oxo-2-phenyl-1-[(E)-3-phenylprop-2-enoyl]-2,3-dihydropyridin-3-yl] cyclopropanecarboxylate is O=C(O[C@H]1C(=O)C=CN(C(=O)/C=C/c2ccccc2)[C@@H]1c1ccccc1)C1CC1.
What is the InChIKey of [(2R,3R)-4-oxo-2-phenyl-1-[(E)-3-phenylprop-2-enoyl]-2,3-dihydropyridin-3-yl] cyclopropanecarboxylate?
The InChIKey is PICRQYVLYSNIDU-ZNRZVBFGSA-N. The full InChI is InChI=1S/C24H21NO4/c26-20-15-16-25(21(27)14-11-17-7-3-1-4-8-17)22(18-9-5-2-6-10-18)23(20)29-24(28)19-12-13-19/h1-11,14-16,19,22-23H,12-13H2/b14-11+/t22-,23+/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] cyclopropanecarboxylate?
[(2R,3R)-4-oxo-2-phenyl-1-[(E)-3-phenylprop-2-enoyl]-2,3-dihydropyridin-3-yl] cyclopropanecarboxylate has a molecular weight of 387.44 g/mol, XLogP of 3.69, 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] cyclopropanecarboxylate is sourced from PubChem (CID 72714164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).