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

C18H13FN2O5 — CID 1037729

IUPAC(2S)-3-acetyl-1-(4-fluorophenyl)-4-hydroxy-2-(3-nitrophenyl)-2H-pyrrol-5-one
SMILESCC(=O)C1=C(O)C(=O)N(c2ccc(F)cc2)[C@H]1c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C18H13FN2O5/c1-10(22)15-16(11-3-2-4-14(9-11)21(25)26)20(18(24)17(15)23)13-7-5-12(19)6-8-13/h2-9,16,23H,1H3/t16-/m0/s1
InChIKeyUVMRHNMVSJBSHM-INIZCTEOSA-N
MW356.31 g/mol
LogP3.22
Rot. Bonds4

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

(2S)-3-acetyl-1-(4-fluorophenyl)-4-hydroxy-2-(3-nitrophenyl)-2H-pyrrol-5-one (PubChem CID 1037729) has the molecular formula C18H13FN2O5 and a molecular weight of 356.31 g/mol. Its IUPAC name is (2S)-3-acetyl-1-(4-fluorophenyl)-4-hydroxy-2-(3-nitrophenyl)-2H-pyrrol-5-one.

Molecular Properties

Compound Name(2S)-3-acetyl-1-(4-fluorophenyl)-4-hydroxy-2-(3-nitrophenyl)-2H-pyrrol-5-one
PubChem CID1037729
Molecular FormulaC18H13FN2O5
Molecular Weight356.31 g/mol
Exact Mass356.08
IUPAC Name(2S)-3-acetyl-1-(4-fluorophenyl)-4-hydroxy-2-(3-nitrophenyl)-2H-pyrrol-5-one
SMILESCC(=O)C1=C(O)C(=O)N(c2ccc(F)cc2)[C@H]1c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C18H13FN2O5/c1-10(22)15-16(11-3-2-4-14(9-11)21(25)26)20(18(24)17(15)23)13-7-5-12(19)6-8-13/h2-9,16,23H,1H3/t16-/m0/s1
InChIKeyUVMRHNMVSJBSHM-INIZCTEOSA-N
XLogP3.22
TPSA100.75 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.31
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

(2R)-3-acetyl-4-hydroxy-1-methyl-2-(3-nitrophenyl)-2H-pyrrol-5-one
CID 790624
(2S)-3-acetyl-4-hydroxy-1-(4-hydroxyphenyl)-2-(4-nitrophenyl)-2H-pyrrol-5-one
CID 1112584
ethyl 4-hydroxy-2-(3-nitrophenyl)-5-oxo-1-(4-sulfamoylphenyl)-2H-pyrrole-3-carboxylate
CID 54686983
(2S)-3-acetyl-1-(1,3-benzothiazol-2-yl)-4-hydroxy-2-(3-nitrophenyl)-2H-pyrrol-5-one
CID 7478389
3-acetyl-4-hydroxy-1-(3-methoxypropyl)-2-(3-nitrophenyl)-2H-pyrrol-5-one
CID 43859765
3-acetyl-2-(3,4-dimethoxyphenyl)-1-(4-fluorophenyl)-4-hydroxy-2H-pyrrol-5-one
CID 2891205
(2R)-3-acetyl-2-(4-bromophenyl)-1-(4-fluorophenyl)-4-hydroxy-2H-pyrrol-5-one
CID 1345494
1-(4-fluorophenyl)-4-hydroxy-2-phenyl-3-propanoyl-2H-pyrrol-5-one
CID 108638122
1-(4-fluorophenyl)-4-hydroxy-2-(3-methoxyphenyl)-3-propanoyl-2H-pyrrol-5-one
CID 108577109
(2S)-3-acetyl-4-hydroxy-2-(3-hydroxyphenyl)-1-(4-methylphenyl)-2H-pyrrol-5-one
CID 51854887
(2R)-3-acetyl-4-hydroxy-2-(3-nitrophenyl)-1-[[(2S)-oxolan-2-yl]methyl]-2H-pyrrol-5-one
CID 847478
4-[(2S)-3-acetyl-2-(4-fluorophenyl)-4-hydroxy-5-oxo-2H-pyrrol-1-yl]benzenesulfonamide
CID 7478423

Frequently Asked Questions

What is the IUPAC name of (2S)-3-acetyl-1-(4-fluorophenyl)-4-hydroxy-2-(3-nitrophenyl)-2H-pyrrol-5-one?
The IUPAC name of (2S)-3-acetyl-1-(4-fluorophenyl)-4-hydroxy-2-(3-nitrophenyl)-2H-pyrrol-5-one (CID 1037729) is (2S)-3-acetyl-1-(4-fluorophenyl)-4-hydroxy-2-(3-nitrophenyl)-2H-pyrrol-5-one.
What is the SMILES notation for (2S)-3-acetyl-1-(4-fluorophenyl)-4-hydroxy-2-(3-nitrophenyl)-2H-pyrrol-5-one?
The canonical SMILES for (2S)-3-acetyl-1-(4-fluorophenyl)-4-hydroxy-2-(3-nitrophenyl)-2H-pyrrol-5-one is CC(=O)C1=C(O)C(=O)N(c2ccc(F)cc2)[C@H]1c1cccc([N+](=O)[O-])c1.
What is the InChIKey of (2S)-3-acetyl-1-(4-fluorophenyl)-4-hydroxy-2-(3-nitrophenyl)-2H-pyrrol-5-one?
The InChIKey is UVMRHNMVSJBSHM-INIZCTEOSA-N. The full InChI is InChI=1S/C18H13FN2O5/c1-10(22)15-16(11-3-2-4-14(9-11)21(25)26)20(18(24)17(15)23)13-7-5-12(19)6-8-13/h2-9,16,23H,1H3/t16-/m0/s1.
What are the key properties of (2S)-3-acetyl-1-(4-fluorophenyl)-4-hydroxy-2-(3-nitrophenyl)-2H-pyrrol-5-one?
(2S)-3-acetyl-1-(4-fluorophenyl)-4-hydroxy-2-(3-nitrophenyl)-2H-pyrrol-5-one has a molecular weight of 356.31 g/mol, XLogP of 3.22, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-acetyl-1-(4-fluorophenyl)-4-hydroxy-2-(3-nitrophenyl)-2H-pyrrol-5-one is sourced from PubChem (CID 1037729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).