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

C27H20ClNO4 — CID 72710910

IUPAC[(2R,3R)-4-oxo-2-phenyl-1-[(E)-3-phenylprop-2-enoyl]-2,3-dihydropyridin-3-yl] 4-chlorobenzoate
SMILESO=C(O[C@H]1C(=O)C=CN(C(=O)/C=C/c2ccccc2)[C@@H]1c1ccccc1)c1ccc(Cl)cc1
InChIInChI=1S/C27H20ClNO4/c28-22-14-12-21(13-15-22)27(32)33-26-23(30)17-18-29(25(26)20-9-5-2-6-10-20)24(31)16-11-19-7-3-1-4-8-19/h1-18,25-26H/b16-11+/t25-,26+/m1/s1
InChIKeyFCLKSQIUOMTAJK-XWXAVHJMSA-N
MW457.91 g/mol
LogP5.25
Rot. Bonds5

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

[(2R,3R)-4-oxo-2-phenyl-1-[(E)-3-phenylprop-2-enoyl]-2,3-dihydropyridin-3-yl] 4-chlorobenzoate (PubChem CID 72710910) has the molecular formula C27H20ClNO4 and a molecular weight of 457.91 g/mol. Its IUPAC name is [(2R,3R)-4-oxo-2-phenyl-1-[(E)-3-phenylprop-2-enoyl]-2,3-dihydropyridin-3-yl] 4-chlorobenzoate.

Molecular Properties

Compound Name[(2R,3R)-4-oxo-2-phenyl-1-[(E)-3-phenylprop-2-enoyl]-2,3-dihydropyridin-3-yl] 4-chlorobenzoate
PubChem CID72710910
Molecular FormulaC27H20ClNO4
Molecular Weight457.91 g/mol
Exact Mass457.11
IUPAC Name[(2R,3R)-4-oxo-2-phenyl-1-[(E)-3-phenylprop-2-enoyl]-2,3-dihydropyridin-3-yl] 4-chlorobenzoate
SMILESO=C(O[C@H]1C(=O)C=CN(C(=O)/C=C/c2ccccc2)[C@@H]1c1ccccc1)c1ccc(Cl)cc1
InChIInChI=1S/C27H20ClNO4/c28-22-14-12-21(13-15-22)27(32)33-26-23(30)17-18-29(25(26)20-9-5-2-6-10-20)24(31)16-11-19-7-3-1-4-8-19/h1-18,25-26H/b16-11+/t25-,26+/m1/s1
InChIKeyFCLKSQIUOMTAJK-XWXAVHJMSA-N
XLogP5.25
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.91
LogP ≤ 55.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [(2R,3R)-4-oxo-2-phenyl-1-[(E)-3-phenylprop-2-enoyl]-2,3-dihydropyridin-3-yl] 4-chlorobenzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(2R,3R)-4-oxo-2-phenyl-1-[(E)-3-phenylprop-2-enoyl]-2,3-dihydropyridin-3-yl] cyclobutanecarboxylate
CID 72714165
[(2R,3R)-2-methyl-4-oxo-1-[(E)-3-phenylprop-2-enoyl]-2,3-dihydropyridin-3-yl] 4-fluoro-2-(trifluoromethyl)benzoate
CID 72713066
[(E)-3-phenylprop-2-enyl] 4-chlorobenzoate
CID 5372534
(4R,5S)-4,5-diphenyl-3-[(E)-3-phenylprop-2-enoyl]-1,3-oxazolidin-2-one
CID 10690444
1-[3-(4-chlorophenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-3-phenylprop-2-en-1-one
CID 5216035
phenyl (2R,3R)-3-[4-fluoro-2-(trifluoromethyl)benzoyl]oxy-4-oxo-2-phenyl-2,3-dihydropyridine-1-carboxylate
CID 72713281
(Z)-3-(4-chlorophenyl)-1-phenylprop-2-en-1-one
CID 7292267
4-chloro-N'-[(E)-3-phenylprop-2-enoyl]benzohydrazide
CID 959776
tert-butyl (3S,4S)-3-benzoyloxy-2-oxo-4-phenylazetidine-1-carboxylate
CID 146032902
[(2R)-1-(4-chlorophenyl)-1-oxopropan-2-yl] (E)-3-phenylprop-2-enoate
CID 7860673
1-(3-aminoazetidin-1-yl)-3-(4-chlorophenyl)prop-2-en-1-one
CID 77061686
1-(4-chlorophenyl)-3-[4-[(E)-3-phenylprop-2-enoyl]phenyl]urea
CID 11176351

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] 4-chlorobenzoate?
The IUPAC name of [(2R,3R)-4-oxo-2-phenyl-1-[(E)-3-phenylprop-2-enoyl]-2,3-dihydropyridin-3-yl] 4-chlorobenzoate (CID 72710910) is [(2R,3R)-4-oxo-2-phenyl-1-[(E)-3-phenylprop-2-enoyl]-2,3-dihydropyridin-3-yl] 4-chlorobenzoate.
What is the SMILES notation for [(2R,3R)-4-oxo-2-phenyl-1-[(E)-3-phenylprop-2-enoyl]-2,3-dihydropyridin-3-yl] 4-chlorobenzoate?
The canonical SMILES for [(2R,3R)-4-oxo-2-phenyl-1-[(E)-3-phenylprop-2-enoyl]-2,3-dihydropyridin-3-yl] 4-chlorobenzoate is O=C(O[C@H]1C(=O)C=CN(C(=O)/C=C/c2ccccc2)[C@@H]1c1ccccc1)c1ccc(Cl)cc1.
What is the InChIKey of [(2R,3R)-4-oxo-2-phenyl-1-[(E)-3-phenylprop-2-enoyl]-2,3-dihydropyridin-3-yl] 4-chlorobenzoate?
The InChIKey is FCLKSQIUOMTAJK-XWXAVHJMSA-N. The full InChI is InChI=1S/C27H20ClNO4/c28-22-14-12-21(13-15-22)27(32)33-26-23(30)17-18-29(25(26)20-9-5-2-6-10-20)24(31)16-11-19-7-3-1-4-8-19/h1-18,25-26H/b16-11+/t25-,26+/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] 4-chlorobenzoate?
[(2R,3R)-4-oxo-2-phenyl-1-[(E)-3-phenylprop-2-enoyl]-2,3-dihydropyridin-3-yl] 4-chlorobenzoate has a molecular weight of 457.91 g/mol, XLogP of 5.25, 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] 4-chlorobenzoate is sourced from PubChem (CID 72710910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).