(2S)-3-acetyl-4-hydroxy-1-(4-hydroxyphenyl)-2-(4-nitrophenyl)-2H-pyrrol-5-one

C18H14N2O6 — CID 1112584

IUPAC(2S)-3-acetyl-4-hydroxy-1-(4-hydroxyphenyl)-2-(4-nitrophenyl)-2H-pyrrol-5-one
SMILESCC(=O)C1=C(O)C(=O)N(c2ccc(O)cc2)[C@H]1c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C18H14N2O6/c1-10(21)15-16(11-2-4-13(5-3-11)20(25)26)19(18(24)17(15)23)12-6-8-14(22)9-7-12/h2-9,16,22-23H,1H3/t16-/m0/s1
InChIKeyXAKNGHUXWZKUJR-INIZCTEOSA-N
MW354.32 g/mol
LogP2.79
Rot. Bonds4

About (2S)-3-acetyl-4-hydroxy-1-(4-hydroxyphenyl)-2-(4-nitrophenyl)-2H-pyrrol-5-one

(2S)-3-acetyl-4-hydroxy-1-(4-hydroxyphenyl)-2-(4-nitrophenyl)-2H-pyrrol-5-one (PubChem CID 1112584) has the molecular formula C18H14N2O6 and a molecular weight of 354.32 g/mol. Its IUPAC name is (2S)-3-acetyl-4-hydroxy-1-(4-hydroxyphenyl)-2-(4-nitrophenyl)-2H-pyrrol-5-one.

Molecular Properties

Compound Name(2S)-3-acetyl-4-hydroxy-1-(4-hydroxyphenyl)-2-(4-nitrophenyl)-2H-pyrrol-5-one
PubChem CID1112584
Molecular FormulaC18H14N2O6
Molecular Weight354.32 g/mol
Exact Mass354.09
IUPAC Name(2S)-3-acetyl-4-hydroxy-1-(4-hydroxyphenyl)-2-(4-nitrophenyl)-2H-pyrrol-5-one
SMILESCC(=O)C1=C(O)C(=O)N(c2ccc(O)cc2)[C@H]1c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C18H14N2O6/c1-10(21)15-16(11-2-4-13(5-3-11)20(25)26)19(18(24)17(15)23)12-6-8-14(22)9-7-12/h2-9,16,22-23H,1H3/t16-/m0/s1
InChIKeyXAKNGHUXWZKUJR-INIZCTEOSA-N
XLogP2.79
TPSA120.98 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.32
LogP ≤ 52.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-acetyl-4-hydroxy-1-(4-hydroxyphenyl)-2-(4-methylphenyl)-2H-pyrrol-5-one
CID 3124166
(2S)-3-acetyl-2-(4-bromophenyl)-4-hydroxy-1-(4-hydroxyphenyl)-2H-pyrrol-5-one
CID 7008582
(2R)-3-acetyl-4-hydroxy-2-(4-nitrophenyl)-1-pyridin-2-yl-2H-pyrrol-5-one
CID 786176
(2S)-3-acetyl-4-hydroxy-2-(4-nitrophenyl)-1-(1,3-thiazol-2-yl)-2H-pyrrol-5-one
CID 879853
ethyl (2R)-4-hydroxy-2-(4-nitrophenyl)-5-oxo-1-phenyl-2H-pyrrole-3-carboxylate
CID 54726189
(2S)-3-acetyl-1-(4-fluorophenyl)-4-hydroxy-2-(3-nitrophenyl)-2H-pyrrol-5-one
CID 1037729
(2R)-3-acetyl-1-(2-bromoethyl)-4-hydroxy-2-(4-nitrophenyl)-2H-pyrrol-5-one
CID 1423095
(2S)-3-acetyl-1-butyl-4-hydroxy-2-(4-nitrophenyl)-2H-pyrrol-5-one
CID 7395129
(2R)-3-acetyl-1-hexyl-4-hydroxy-2-(4-nitrophenyl)-2H-pyrrol-5-one
CID 6998255
(2R)-3-acetyl-4-hydroxy-1,2-diphenyl-2H-pyrrol-5-one
CID 790603
(5R)-4-[hydroxy-(4-methylphenyl)methylidene]-1-(4-hydroxyphenyl)-5-(4-nitrophenyl)pyrrolidine-2,3-dione
CID 1121111
4-hydroxy-2-(4-nitrophenyl)-1-phenyl-3-(3-phenylprop-2-enoyl)-2H-pyrrol-5-one
CID 3555035

Frequently Asked Questions

What is the IUPAC name of (2S)-3-acetyl-4-hydroxy-1-(4-hydroxyphenyl)-2-(4-nitrophenyl)-2H-pyrrol-5-one?
The IUPAC name of (2S)-3-acetyl-4-hydroxy-1-(4-hydroxyphenyl)-2-(4-nitrophenyl)-2H-pyrrol-5-one (CID 1112584) is (2S)-3-acetyl-4-hydroxy-1-(4-hydroxyphenyl)-2-(4-nitrophenyl)-2H-pyrrol-5-one.
What is the SMILES notation for (2S)-3-acetyl-4-hydroxy-1-(4-hydroxyphenyl)-2-(4-nitrophenyl)-2H-pyrrol-5-one?
The canonical SMILES for (2S)-3-acetyl-4-hydroxy-1-(4-hydroxyphenyl)-2-(4-nitrophenyl)-2H-pyrrol-5-one is CC(=O)C1=C(O)C(=O)N(c2ccc(O)cc2)[C@H]1c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of (2S)-3-acetyl-4-hydroxy-1-(4-hydroxyphenyl)-2-(4-nitrophenyl)-2H-pyrrol-5-one?
The InChIKey is XAKNGHUXWZKUJR-INIZCTEOSA-N. The full InChI is InChI=1S/C18H14N2O6/c1-10(21)15-16(11-2-4-13(5-3-11)20(25)26)19(18(24)17(15)23)12-6-8-14(22)9-7-12/h2-9,16,22-23H,1H3/t16-/m0/s1.
What are the key properties of (2S)-3-acetyl-4-hydroxy-1-(4-hydroxyphenyl)-2-(4-nitrophenyl)-2H-pyrrol-5-one?
(2S)-3-acetyl-4-hydroxy-1-(4-hydroxyphenyl)-2-(4-nitrophenyl)-2H-pyrrol-5-one has a molecular weight of 354.32 g/mol, XLogP of 2.79, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-acetyl-4-hydroxy-1-(4-hydroxyphenyl)-2-(4-nitrophenyl)-2H-pyrrol-5-one is sourced from PubChem (CID 1112584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).