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

C20H27NO3 — CID 7306150

IUPAC(2S)-3-acetyl-1-[(2R)-2-ethylhexyl]-4-hydroxy-2-phenyl-2H-pyrrol-5-one
SMILESCCCC[C@@H](CC)CN1C(=O)C(O)=C(C(C)=O)[C@@H]1c1ccccc1
InChIInChI=1S/C20H27NO3/c1-4-6-10-15(5-2)13-21-18(16-11-8-7-9-12-16)17(14(3)22)19(23)20(21)24/h7-9,11-12,15,18,23H,4-6,10,13H2,1-3H3/t15-,18+/m1/s1
InChIKeyGRJADAMCJBLZIA-QAPCUYQASA-N
MW329.44 g/mol
LogP4.19
Rot. Bonds8

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

(2S)-3-acetyl-1-[(2R)-2-ethylhexyl]-4-hydroxy-2-phenyl-2H-pyrrol-5-one (PubChem CID 7306150) has the molecular formula C20H27NO3 and a molecular weight of 329.44 g/mol. Its IUPAC name is (2S)-3-acetyl-1-[(2R)-2-ethylhexyl]-4-hydroxy-2-phenyl-2H-pyrrol-5-one.

Molecular Properties

Compound Name(2S)-3-acetyl-1-[(2R)-2-ethylhexyl]-4-hydroxy-2-phenyl-2H-pyrrol-5-one
PubChem CID7306150
Molecular FormulaC20H27NO3
Molecular Weight329.44 g/mol
Exact Mass329.20
IUPAC Name(2S)-3-acetyl-1-[(2R)-2-ethylhexyl]-4-hydroxy-2-phenyl-2H-pyrrol-5-one
SMILESCCCC[C@@H](CC)CN1C(=O)C(O)=C(C(C)=O)[C@@H]1c1ccccc1
InChIInChI=1S/C20H27NO3/c1-4-6-10-15(5-2)13-21-18(16-11-8-7-9-12-16)17(14(3)22)19(23)20(21)24/h7-9,11-12,15,18,23H,4-6,10,13H2,1-3H3/t15-,18+/m1/s1
InChIKeyGRJADAMCJBLZIA-QAPCUYQASA-N
XLogP4.19
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.44
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-3-acetyl-1-[(2S)-2-ethylhexyl]-4-hydroxy-2-phenyl-2H-pyrrol-5-one
CID 7306149
(2S)-3-acetyl-1-[(2S)-2-ethylhexyl]-2-(2-fluorophenyl)-4-hydroxy-2H-pyrrol-5-one
CID 7306161
(2R)-3-acetyl-1-[(2S)-2-ethylhexyl]-4-hydroxy-2-(2-nitrophenyl)-2H-pyrrol-5-one
CID 7306177
(2S)-3-acetyl-1-[(2R)-2-ethylhexyl]-4-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-2H-pyrrol-5-one
CID 7306166
(2S)-3-acetyl-1-hexyl-4-hydroxy-2-phenyl-2H-pyrrol-5-one
CID 7386685
3-acetyl-1-hexyl-4-hydroxy-2-phenyl-2H-pyrrol-5-one
CID 2875928
(2S)-3-acetyl-4-hydroxy-1-(3-hydroxypropyl)-2-phenyl-2H-pyrrol-5-one
CID 7385645
3-acetyl-4-hydroxy-1-(3-hydroxypropyl)-2-phenyl-2H-pyrrol-5-one
CID 2868300
(2R)-3-acetyl-1-(3-ethoxypropyl)-4-hydroxy-2-phenyl-2H-pyrrol-5-one
CID 95166845
3-acetyl-1-(2-aminoethyl)-4-hydroxy-2-phenyl-2H-pyrrol-5-one
CID 583186
11-[(2S)-3-acetyl-4-hydroxy-5-oxo-2-phenyl-2H-pyrrol-1-yl]undecanoic acid
CID 28843390
(2R)-3-acetyl-4-hydroxy-1,2-diphenyl-2H-pyrrol-5-one
CID 790603

Frequently Asked Questions

What is the IUPAC name of (2S)-3-acetyl-1-[(2R)-2-ethylhexyl]-4-hydroxy-2-phenyl-2H-pyrrol-5-one?
The IUPAC name of (2S)-3-acetyl-1-[(2R)-2-ethylhexyl]-4-hydroxy-2-phenyl-2H-pyrrol-5-one (CID 7306150) is (2S)-3-acetyl-1-[(2R)-2-ethylhexyl]-4-hydroxy-2-phenyl-2H-pyrrol-5-one.
What is the SMILES notation for (2S)-3-acetyl-1-[(2R)-2-ethylhexyl]-4-hydroxy-2-phenyl-2H-pyrrol-5-one?
The canonical SMILES for (2S)-3-acetyl-1-[(2R)-2-ethylhexyl]-4-hydroxy-2-phenyl-2H-pyrrol-5-one is CCCC[C@@H](CC)CN1C(=O)C(O)=C(C(C)=O)[C@@H]1c1ccccc1.
What is the InChIKey of (2S)-3-acetyl-1-[(2R)-2-ethylhexyl]-4-hydroxy-2-phenyl-2H-pyrrol-5-one?
The InChIKey is GRJADAMCJBLZIA-QAPCUYQASA-N. The full InChI is InChI=1S/C20H27NO3/c1-4-6-10-15(5-2)13-21-18(16-11-8-7-9-12-16)17(14(3)22)19(23)20(21)24/h7-9,11-12,15,18,23H,4-6,10,13H2,1-3H3/t15-,18+/m1/s1.
What are the key properties of (2S)-3-acetyl-1-[(2R)-2-ethylhexyl]-4-hydroxy-2-phenyl-2H-pyrrol-5-one?
(2S)-3-acetyl-1-[(2R)-2-ethylhexyl]-4-hydroxy-2-phenyl-2H-pyrrol-5-one has a molecular weight of 329.44 g/mol, XLogP of 4.19, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-acetyl-1-[(2R)-2-ethylhexyl]-4-hydroxy-2-phenyl-2H-pyrrol-5-one is sourced from PubChem (CID 7306150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).