(2R)-3-acetyl-1-[(2S)-2-ethylhexyl]-4-hydroxy-2-(2-nitrophenyl)-2H-pyrrol-5-one

C20H26N2O5 — CID 7306177

IUPAC(2R)-3-acetyl-1-[(2S)-2-ethylhexyl]-4-hydroxy-2-(2-nitrophenyl)-2H-pyrrol-5-one
SMILESCCCC[C@H](CC)CN1C(=O)C(O)=C(C(C)=O)[C@H]1c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C20H26N2O5/c1-4-6-9-14(5-2)12-21-18(17(13(3)23)19(24)20(21)25)15-10-7-8-11-16(15)22(26)27/h7-8,10-11,14,18,24H,4-6,9,12H2,1-3H3/t14-,18+/m0/s1
InChIKeyVRPWAJRKALCHQX-KBXCAEBGSA-N
MW374.44 g/mol
LogP4.10
Rot. Bonds9

About (2R)-3-acetyl-1-[(2S)-2-ethylhexyl]-4-hydroxy-2-(2-nitrophenyl)-2H-pyrrol-5-one

(2R)-3-acetyl-1-[(2S)-2-ethylhexyl]-4-hydroxy-2-(2-nitrophenyl)-2H-pyrrol-5-one (PubChem CID 7306177) has the molecular formula C20H26N2O5 and a molecular weight of 374.44 g/mol. Its IUPAC name is (2R)-3-acetyl-1-[(2S)-2-ethylhexyl]-4-hydroxy-2-(2-nitrophenyl)-2H-pyrrol-5-one.

Molecular Properties

Compound Name(2R)-3-acetyl-1-[(2S)-2-ethylhexyl]-4-hydroxy-2-(2-nitrophenyl)-2H-pyrrol-5-one
PubChem CID7306177
Molecular FormulaC20H26N2O5
Molecular Weight374.44 g/mol
Exact Mass374.18
IUPAC Name(2R)-3-acetyl-1-[(2S)-2-ethylhexyl]-4-hydroxy-2-(2-nitrophenyl)-2H-pyrrol-5-one
SMILESCCCC[C@H](CC)CN1C(=O)C(O)=C(C(C)=O)[C@H]1c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C20H26N2O5/c1-4-6-9-14(5-2)12-21-18(17(13(3)23)19(24)20(21)25)15-10-7-8-11-16(15)22(26)27/h7-8,10-11,14,18,24H,4-6,9,12H2,1-3H3/t14-,18+/m0/s1
InChIKeyVRPWAJRKALCHQX-KBXCAEBGSA-N
XLogP4.10
TPSA100.75 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.44
LogP ≤ 54.10
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

(2S)-3-acetyl-1-[(2S)-2-ethylhexyl]-2-(2-fluorophenyl)-4-hydroxy-2H-pyrrol-5-one
CID 7306161
(2S)-3-acetyl-1-[(2R)-2-ethylhexyl]-4-hydroxy-2-phenyl-2H-pyrrol-5-one
CID 7306150
(2R)-3-acetyl-1-[(2S)-2-ethylhexyl]-4-hydroxy-2-phenyl-2H-pyrrol-5-one
CID 7306149
3-acetyl-1-[2-(diethylamino)ethyl]-4-hydroxy-2-(2-nitrophenyl)-2H-pyrrol-5-one
CID 2891357
(2S)-3-acetyl-4-hydroxy-1-methyl-2-(2-nitrophenyl)-2H-pyrrol-5-one
CID 790633
(2R)-3-acetyl-4-hydroxy-1-(3-imidazol-1-ylpropyl)-2-(2-nitrophenyl)-2H-pyrrol-5-one
CID 1112616
(2S)-3-acetyl-1-[(2R)-2-ethylhexyl]-4-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-2H-pyrrol-5-one
CID 7306166
(2R)-3-acetyl-2-(2-chlorophenyl)-1-hexyl-4-hydroxy-2H-pyrrol-5-one
CID 7387591
(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
(5S)-4-[hydroxy(phenyl)methylidene]-1-(2-methylpropyl)-5-(2-nitrophenyl)pyrrolidine-2,3-dione
CID 1121035
N,N-bis(2-ethylhexyl)-2-nitrobenzamide;methane
CID 157108849

Frequently Asked Questions

What is the IUPAC name of (2R)-3-acetyl-1-[(2S)-2-ethylhexyl]-4-hydroxy-2-(2-nitrophenyl)-2H-pyrrol-5-one?
The IUPAC name of (2R)-3-acetyl-1-[(2S)-2-ethylhexyl]-4-hydroxy-2-(2-nitrophenyl)-2H-pyrrol-5-one (CID 7306177) is (2R)-3-acetyl-1-[(2S)-2-ethylhexyl]-4-hydroxy-2-(2-nitrophenyl)-2H-pyrrol-5-one.
What is the SMILES notation for (2R)-3-acetyl-1-[(2S)-2-ethylhexyl]-4-hydroxy-2-(2-nitrophenyl)-2H-pyrrol-5-one?
The canonical SMILES for (2R)-3-acetyl-1-[(2S)-2-ethylhexyl]-4-hydroxy-2-(2-nitrophenyl)-2H-pyrrol-5-one is CCCC[C@H](CC)CN1C(=O)C(O)=C(C(C)=O)[C@H]1c1ccccc1[N+](=O)[O-].
What is the InChIKey of (2R)-3-acetyl-1-[(2S)-2-ethylhexyl]-4-hydroxy-2-(2-nitrophenyl)-2H-pyrrol-5-one?
The InChIKey is VRPWAJRKALCHQX-KBXCAEBGSA-N. The full InChI is InChI=1S/C20H26N2O5/c1-4-6-9-14(5-2)12-21-18(17(13(3)23)19(24)20(21)25)15-10-7-8-11-16(15)22(26)27/h7-8,10-11,14,18,24H,4-6,9,12H2,1-3H3/t14-,18+/m0/s1.
What are the key properties of (2R)-3-acetyl-1-[(2S)-2-ethylhexyl]-4-hydroxy-2-(2-nitrophenyl)-2H-pyrrol-5-one?
(2R)-3-acetyl-1-[(2S)-2-ethylhexyl]-4-hydroxy-2-(2-nitrophenyl)-2H-pyrrol-5-one has a molecular weight of 374.44 g/mol, XLogP of 4.10, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-3-acetyl-1-[(2S)-2-ethylhexyl]-4-hydroxy-2-(2-nitrophenyl)-2H-pyrrol-5-one is sourced from PubChem (CID 7306177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).