(2R)-3-acetyl-1-(2,2-dimethoxyethyl)-2-(4-ethylphenyl)-4-hydroxy-2H-pyrrol-5-one

C18H23NO5 — CID 1092501

IUPAC(2R)-3-acetyl-1-(2,2-dimethoxyethyl)-2-(4-ethylphenyl)-4-hydroxy-2H-pyrrol-5-one
SMILESCCc1ccc([C@@H]2C(C(C)=O)=C(O)C(=O)N2CC(OC)OC)cc1
InChIInChI=1S/C18H23NO5/c1-5-12-6-8-13(9-7-12)16-15(11(2)20)17(21)18(22)19(16)10-14(23-3)24-4/h6-9,14,16,21H,5,10H2,1-4H3/t16-/m1/s1
InChIKeyLDWJLBOXIBSYLK-MRXNPFEDSA-N
MW333.38 g/mol
LogP2.15
Rot. Bonds7

About (2R)-3-acetyl-1-(2,2-dimethoxyethyl)-2-(4-ethylphenyl)-4-hydroxy-2H-pyrrol-5-one

(2R)-3-acetyl-1-(2,2-dimethoxyethyl)-2-(4-ethylphenyl)-4-hydroxy-2H-pyrrol-5-one (PubChem CID 1092501) has the molecular formula C18H23NO5 and a molecular weight of 333.38 g/mol. Its IUPAC name is (2R)-3-acetyl-1-(2,2-dimethoxyethyl)-2-(4-ethylphenyl)-4-hydroxy-2H-pyrrol-5-one.

Molecular Properties

Compound Name(2R)-3-acetyl-1-(2,2-dimethoxyethyl)-2-(4-ethylphenyl)-4-hydroxy-2H-pyrrol-5-one
PubChem CID1092501
Molecular FormulaC18H23NO5
Molecular Weight333.38 g/mol
Exact Mass333.16
IUPAC Name(2R)-3-acetyl-1-(2,2-dimethoxyethyl)-2-(4-ethylphenyl)-4-hydroxy-2H-pyrrol-5-one
SMILESCCc1ccc([C@@H]2C(C(C)=O)=C(O)C(=O)N2CC(OC)OC)cc1
InChIInChI=1S/C18H23NO5/c1-5-12-6-8-13(9-7-12)16-15(11(2)20)17(21)18(22)19(16)10-14(23-3)24-4/h6-9,14,16,21H,5,10H2,1-4H3/t16-/m1/s1
InChIKeyLDWJLBOXIBSYLK-MRXNPFEDSA-N
XLogP2.15
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.38
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

methyl 4-[(2S)-3-acetyl-1-(2,2-dimethoxyethyl)-4-hydroxy-5-oxo-2H-pyrrol-2-yl]benzoate
CID 1092508
(2S)-3-acetyl-1-(2,2-dimethoxyethyl)-4-hydroxy-2-(4-propan-2-ylphenyl)-2H-pyrrol-5-one
CID 1092502
(2S)-3-acetyl-1-(2,2-dimethoxyethyl)-4-hydroxy-2-(3-methoxyphenyl)-2H-pyrrol-5-one
CID 1092492
2-[(2R)-3-acetyl-2-(4-ethylphenyl)-4-hydroxy-5-oxo-2H-pyrrol-1-yl]ethyl-(2-hydroxyethyl)azanium
CID 7272364
1-butyl-2-(4-ethylphenyl)-4-hydroxy-3-(2-methylpropanoyl)-2H-pyrrol-5-one
CID 108649783
methyl 4-[3-acetyl-4-hydroxy-1-(2-methoxy-2-oxoethyl)-5-oxo-2H-pyrrol-2-yl]benzoate
CID 3144825
1-[2-(dimethylamino)ethyl]-2-(4-ethylphenyl)-4-hydroxy-3-(2-methylpropanoyl)-2H-pyrrol-5-one
CID 108649703
1-(3,5-dimethoxyphenyl)-2-(4-ethylphenyl)-4-hydroxy-3-propanoyl-2H-pyrrol-5-one
CID 108682877
(2S)-3-acetyl-1-[(2R)-2-ethylhexyl]-4-hydroxy-2-phenyl-2H-pyrrol-5-one
CID 7306150
4-hydroxy-2-(4-methoxyphenyl)-1-[2-(4-methoxyphenyl)ethyl]-3-propanoyl-2H-pyrrol-5-one
CID 108689215
(2R)-3-acetyl-1-[(2S)-2-ethylhexyl]-4-hydroxy-2-phenyl-2H-pyrrol-5-one
CID 7306149
3-acetyl-1-(3-ethoxypropyl)-4-hydroxy-2-(4-hydroxyphenyl)-2H-pyrrol-5-one
CID 51051756

Frequently Asked Questions

What is the IUPAC name of (2R)-3-acetyl-1-(2,2-dimethoxyethyl)-2-(4-ethylphenyl)-4-hydroxy-2H-pyrrol-5-one?
The IUPAC name of (2R)-3-acetyl-1-(2,2-dimethoxyethyl)-2-(4-ethylphenyl)-4-hydroxy-2H-pyrrol-5-one (CID 1092501) is (2R)-3-acetyl-1-(2,2-dimethoxyethyl)-2-(4-ethylphenyl)-4-hydroxy-2H-pyrrol-5-one.
What is the SMILES notation for (2R)-3-acetyl-1-(2,2-dimethoxyethyl)-2-(4-ethylphenyl)-4-hydroxy-2H-pyrrol-5-one?
The canonical SMILES for (2R)-3-acetyl-1-(2,2-dimethoxyethyl)-2-(4-ethylphenyl)-4-hydroxy-2H-pyrrol-5-one is CCc1ccc([C@@H]2C(C(C)=O)=C(O)C(=O)N2CC(OC)OC)cc1.
What is the InChIKey of (2R)-3-acetyl-1-(2,2-dimethoxyethyl)-2-(4-ethylphenyl)-4-hydroxy-2H-pyrrol-5-one?
The InChIKey is LDWJLBOXIBSYLK-MRXNPFEDSA-N. The full InChI is InChI=1S/C18H23NO5/c1-5-12-6-8-13(9-7-12)16-15(11(2)20)17(21)18(22)19(16)10-14(23-3)24-4/h6-9,14,16,21H,5,10H2,1-4H3/t16-/m1/s1.
What are the key properties of (2R)-3-acetyl-1-(2,2-dimethoxyethyl)-2-(4-ethylphenyl)-4-hydroxy-2H-pyrrol-5-one?
(2R)-3-acetyl-1-(2,2-dimethoxyethyl)-2-(4-ethylphenyl)-4-hydroxy-2H-pyrrol-5-one has a molecular weight of 333.38 g/mol, XLogP of 2.15, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-3-acetyl-1-(2,2-dimethoxyethyl)-2-(4-ethylphenyl)-4-hydroxy-2H-pyrrol-5-one is sourced from PubChem (CID 1092501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).