(2R)-3-acetyl-1-(3-ethoxypropyl)-4-hydroxy-2-phenyl-2H-pyrrol-5-one

C17H21NO4 — CID 95166845

IUPAC(2R)-3-acetyl-1-(3-ethoxypropyl)-4-hydroxy-2-phenyl-2H-pyrrol-5-one
SMILESCCOCCCN1C(=O)C(O)=C(C(C)=O)[C@H]1c1ccccc1
InChIInChI=1S/C17H21NO4/c1-3-22-11-7-10-18-15(13-8-5-4-6-9-13)14(12(2)19)16(20)17(18)21/h4-6,8-9,15,20H,3,7,10-11H2,1-2H3/t15-/m1/s1
InChIKeyPIRDHMLZJKNXQF-OAHLLOKOSA-N
MW303.36 g/mol
LogP2.40
Rot. Bonds7

About (2R)-3-acetyl-1-(3-ethoxypropyl)-4-hydroxy-2-phenyl-2H-pyrrol-5-one

(2R)-3-acetyl-1-(3-ethoxypropyl)-4-hydroxy-2-phenyl-2H-pyrrol-5-one (PubChem CID 95166845) has the molecular formula C17H21NO4 and a molecular weight of 303.36 g/mol. Its IUPAC name is (2R)-3-acetyl-1-(3-ethoxypropyl)-4-hydroxy-2-phenyl-2H-pyrrol-5-one.

Molecular Properties

Compound Name(2R)-3-acetyl-1-(3-ethoxypropyl)-4-hydroxy-2-phenyl-2H-pyrrol-5-one
PubChem CID95166845
Molecular FormulaC17H21NO4
Molecular Weight303.36 g/mol
Exact Mass303.15
IUPAC Name(2R)-3-acetyl-1-(3-ethoxypropyl)-4-hydroxy-2-phenyl-2H-pyrrol-5-one
SMILESCCOCCCN1C(=O)C(O)=C(C(C)=O)[C@H]1c1ccccc1
InChIInChI=1S/C17H21NO4/c1-3-22-11-7-10-18-15(13-8-5-4-6-9-13)14(12(2)19)16(20)17(18)21/h4-6,8-9,15,20H,3,7,10-11H2,1-2H3/t15-/m1/s1
InChIKeyPIRDHMLZJKNXQF-OAHLLOKOSA-N
XLogP2.40
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.36
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-acetyl-1-(3-ethoxypropyl)-4-hydroxy-2-(4-hydroxyphenyl)-2H-pyrrol-5-one
CID 51051756
(2S)-3-acetyl-1-(3-ethoxypropyl)-4-hydroxy-2-(4-hydroxyphenyl)-2H-pyrrol-5-one
CID 95247228
3-acetyl-2-(4-ethoxyphenyl)-1-(3-ethoxypropyl)-4-hydroxy-2H-pyrrol-5-one
CID 51138457
3-acetyl-1-hexyl-4-hydroxy-2-phenyl-2H-pyrrol-5-one
CID 2875928
(2S)-3-acetyl-1-hexyl-4-hydroxy-2-phenyl-2H-pyrrol-5-one
CID 7386685
(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
11-[(2S)-3-acetyl-4-hydroxy-5-oxo-2-phenyl-2H-pyrrol-1-yl]undecanoic acid
CID 28843390
3-acetyl-1-(2-aminoethyl)-4-hydroxy-2-phenyl-2H-pyrrol-5-one
CID 583186
2-[(2R)-3-acetyl-4-hydroxy-5-oxo-2-phenyl-2H-pyrrol-1-yl]ethyl-diethylazanium
CID 6957021
(2S)-3-acetyl-1-[2-(diethylamino)ethyl]-4-hydroxy-2-phenyl-2H-pyrrol-5-one
CID 949695
3-[(2R)-3-acetyl-4-hydroxy-5-oxo-2-phenyl-2H-pyrrol-1-yl]propanoate
CID 6922872

Frequently Asked Questions

What is the IUPAC name of (2R)-3-acetyl-1-(3-ethoxypropyl)-4-hydroxy-2-phenyl-2H-pyrrol-5-one?
The IUPAC name of (2R)-3-acetyl-1-(3-ethoxypropyl)-4-hydroxy-2-phenyl-2H-pyrrol-5-one (CID 95166845) is (2R)-3-acetyl-1-(3-ethoxypropyl)-4-hydroxy-2-phenyl-2H-pyrrol-5-one.
What is the SMILES notation for (2R)-3-acetyl-1-(3-ethoxypropyl)-4-hydroxy-2-phenyl-2H-pyrrol-5-one?
The canonical SMILES for (2R)-3-acetyl-1-(3-ethoxypropyl)-4-hydroxy-2-phenyl-2H-pyrrol-5-one is CCOCCCN1C(=O)C(O)=C(C(C)=O)[C@H]1c1ccccc1.
What is the InChIKey of (2R)-3-acetyl-1-(3-ethoxypropyl)-4-hydroxy-2-phenyl-2H-pyrrol-5-one?
The InChIKey is PIRDHMLZJKNXQF-OAHLLOKOSA-N. The full InChI is InChI=1S/C17H21NO4/c1-3-22-11-7-10-18-15(13-8-5-4-6-9-13)14(12(2)19)16(20)17(18)21/h4-6,8-9,15,20H,3,7,10-11H2,1-2H3/t15-/m1/s1.
What are the key properties of (2R)-3-acetyl-1-(3-ethoxypropyl)-4-hydroxy-2-phenyl-2H-pyrrol-5-one?
(2R)-3-acetyl-1-(3-ethoxypropyl)-4-hydroxy-2-phenyl-2H-pyrrol-5-one has a molecular weight of 303.36 g/mol, XLogP of 2.40, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-3-acetyl-1-(3-ethoxypropyl)-4-hydroxy-2-phenyl-2H-pyrrol-5-one is sourced from PubChem (CID 95166845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).