(2R)-2-(4-chlorophenyl)-4-hydroxy-1-(2-hydroxyethyl)-3-[(E)-3-phenylprop-2-enoyl]-2H-pyrrol-5-one

C21H18ClNO4 — CID 1496312

IUPAC(2R)-2-(4-chlorophenyl)-4-hydroxy-1-(2-hydroxyethyl)-3-[(E)-3-phenylprop-2-enoyl]-2H-pyrrol-5-one
SMILESO=C(/C=C/c1ccccc1)C1=C(O)C(=O)N(CCO)[C@@H]1c1ccc(Cl)cc1
InChIInChI=1S/C21H18ClNO4/c22-16-9-7-15(8-10-16)19-18(20(26)21(27)23(19)12-13-24)17(25)11-6-14-4-2-1-3-5-14/h1-11,19,24,26H,12-13H2/b11-6+/t19-/m1/s1
InChIKeyMRAOFNOQOOGCDT-SSGOSMAHSA-N
MW383.83 g/mol
LogP3.31
Rot. Bonds6

About (2R)-2-(4-chlorophenyl)-4-hydroxy-1-(2-hydroxyethyl)-3-[(E)-3-phenylprop-2-enoyl]-2H-pyrrol-5-one

(2R)-2-(4-chlorophenyl)-4-hydroxy-1-(2-hydroxyethyl)-3-[(E)-3-phenylprop-2-enoyl]-2H-pyrrol-5-one (PubChem CID 1496312) has the molecular formula C21H18ClNO4 and a molecular weight of 383.83 g/mol. Its IUPAC name is (2R)-2-(4-chlorophenyl)-4-hydroxy-1-(2-hydroxyethyl)-3-[(E)-3-phenylprop-2-enoyl]-2H-pyrrol-5-one.

Molecular Properties

Compound Name(2R)-2-(4-chlorophenyl)-4-hydroxy-1-(2-hydroxyethyl)-3-[(E)-3-phenylprop-2-enoyl]-2H-pyrrol-5-one
PubChem CID1496312
Molecular FormulaC21H18ClNO4
Molecular Weight383.83 g/mol
Exact Mass383.09
IUPAC Name(2R)-2-(4-chlorophenyl)-4-hydroxy-1-(2-hydroxyethyl)-3-[(E)-3-phenylprop-2-enoyl]-2H-pyrrol-5-one
SMILESO=C(/C=C/c1ccccc1)C1=C(O)C(=O)N(CCO)[C@@H]1c1ccc(Cl)cc1
InChIInChI=1S/C21H18ClNO4/c22-16-9-7-15(8-10-16)19-18(20(26)21(27)23(19)12-13-24)17(25)11-6-14-4-2-1-3-5-14/h1-11,19,24,26H,12-13H2/b11-6+/t19-/m1/s1
InChIKeyMRAOFNOQOOGCDT-SSGOSMAHSA-N
XLogP3.31
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.83
LogP ≤ 53.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-benzyl-2-(4-chlorophenyl)-4-hydroxy-3-[(E)-3-phenylprop-2-enoyl]-2H-pyrrol-5-one
CID 6190247
2-(4-chlorophenyl)-1-[2-(dimethylamino)ethyl]-4-hydroxy-3-(3-phenylprop-2-enoyl)-2H-pyrrol-5-one
CID 4697190
(2S)-4-hydroxy-1-(2-hydroxyethyl)-2-(4-methoxyphenyl)-3-[(E)-3-phenylprop-2-enoyl]-2H-pyrrol-5-one
CID 1112545
2-(4-chlorophenyl)-1-[2-(diethylamino)ethyl]-4-hydroxy-3-(3-phenylprop-2-enoyl)-2H-pyrrol-5-one
CID 2878434
(2S)-4-hydroxy-1-(2-hydroxyethyl)-2-(4-nitrophenyl)-3-[(E)-3-phenylprop-2-enoyl]-2H-pyrrol-5-one
CID 1112565
4-hydroxy-1-(2-methoxyethyl)-2-phenyl-3-(3-phenylprop-2-enoyl)-2H-pyrrol-5-one
CID 4697090
2-(4-bromophenyl)-4-hydroxy-1-(2-phenylethyl)-3-(3-phenylprop-2-enoyl)-2H-pyrrol-5-one
CID 4697591
1-[2-(dimethylamino)ethyl]-4-hydroxy-2-(4-hydroxyphenyl)-3-[(E)-3-phenylprop-2-enoyl]-2H-pyrrol-5-one
CID 6189943
4-[(2R)-4-hydroxy-2-(4-methylphenyl)-5-oxo-3-[(E)-3-phenylprop-2-enoyl]-2H-pyrrol-1-yl]butanoic acid
CID 92972288
4-[(2R)-2-(4-fluorophenyl)-4-hydroxy-5-oxo-3-[(E)-3-phenylprop-2-enoyl]-2H-pyrrol-1-yl]butanoic acid
CID 1286299
1-[2-(dimethylamino)ethyl]-4-hydroxy-2-(4-methylphenyl)-3-(3-phenylprop-2-enoyl)-2H-pyrrol-5-one
CID 4697191
diethyl-[2-[(2R)-4-hydroxy-5-oxo-2-phenyl-3-[(E)-3-phenylprop-2-enoyl]-2H-pyrrol-1-yl]ethyl]azanium
CID 7429172

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(4-chlorophenyl)-4-hydroxy-1-(2-hydroxyethyl)-3-[(E)-3-phenylprop-2-enoyl]-2H-pyrrol-5-one?
The IUPAC name of (2R)-2-(4-chlorophenyl)-4-hydroxy-1-(2-hydroxyethyl)-3-[(E)-3-phenylprop-2-enoyl]-2H-pyrrol-5-one (CID 1496312) is (2R)-2-(4-chlorophenyl)-4-hydroxy-1-(2-hydroxyethyl)-3-[(E)-3-phenylprop-2-enoyl]-2H-pyrrol-5-one.
What is the SMILES notation for (2R)-2-(4-chlorophenyl)-4-hydroxy-1-(2-hydroxyethyl)-3-[(E)-3-phenylprop-2-enoyl]-2H-pyrrol-5-one?
The canonical SMILES for (2R)-2-(4-chlorophenyl)-4-hydroxy-1-(2-hydroxyethyl)-3-[(E)-3-phenylprop-2-enoyl]-2H-pyrrol-5-one is O=C(/C=C/c1ccccc1)C1=C(O)C(=O)N(CCO)[C@@H]1c1ccc(Cl)cc1.
What is the InChIKey of (2R)-2-(4-chlorophenyl)-4-hydroxy-1-(2-hydroxyethyl)-3-[(E)-3-phenylprop-2-enoyl]-2H-pyrrol-5-one?
The InChIKey is MRAOFNOQOOGCDT-SSGOSMAHSA-N. The full InChI is InChI=1S/C21H18ClNO4/c22-16-9-7-15(8-10-16)19-18(20(26)21(27)23(19)12-13-24)17(25)11-6-14-4-2-1-3-5-14/h1-11,19,24,26H,12-13H2/b11-6+/t19-/m1/s1.
What are the key properties of (2R)-2-(4-chlorophenyl)-4-hydroxy-1-(2-hydroxyethyl)-3-[(E)-3-phenylprop-2-enoyl]-2H-pyrrol-5-one?
(2R)-2-(4-chlorophenyl)-4-hydroxy-1-(2-hydroxyethyl)-3-[(E)-3-phenylprop-2-enoyl]-2H-pyrrol-5-one has a molecular weight of 383.83 g/mol, XLogP of 3.31, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(4-chlorophenyl)-4-hydroxy-1-(2-hydroxyethyl)-3-[(E)-3-phenylprop-2-enoyl]-2H-pyrrol-5-one is sourced from PubChem (CID 1496312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).