[5-[1-[2-(dimethylamino)ethyl]-4-hydroxy-3-(2-methylpropanoyl)-5-oxo-2H-pyrrol-2-yl]-2-methoxyphenyl] acetate

C21H28N2O6 — CID 108696879

IUPAC[5-[1-[2-(dimethylamino)ethyl]-4-hydroxy-3-(2-methylpropanoyl)-5-oxo-2H-pyrrol-2-yl]-2-methoxyphenyl] acetate
SMILESCOc1ccc(C2C(C(=O)C(C)C)=C(O)C(=O)N2CCN(C)C)cc1OC(C)=O
InChIInChI=1S/C21H28N2O6/c1-12(2)19(25)17-18(23(10-9-22(4)5)21(27)20(17)26)14-7-8-15(28-6)16(11-14)29-13(3)24/h7-8,11-12,18,26H,9-10H2,1-6H3
InChIKeyIVNVMPPYIDQQTR-UHFFFAOYSA-N
MW404.46 g/mol
LogP2.10
Rot. Bonds8

About [5-[1-[2-(dimethylamino)ethyl]-4-hydroxy-3-(2-methylpropanoyl)-5-oxo-2H-pyrrol-2-yl]-2-methoxyphenyl] acetate

[5-[1-[2-(dimethylamino)ethyl]-4-hydroxy-3-(2-methylpropanoyl)-5-oxo-2H-pyrrol-2-yl]-2-methoxyphenyl] acetate (PubChem CID 108696879) has the molecular formula C21H28N2O6 and a molecular weight of 404.46 g/mol. Its IUPAC name is [5-[1-[2-(dimethylamino)ethyl]-4-hydroxy-3-(2-methylpropanoyl)-5-oxo-2H-pyrrol-2-yl]-2-methoxyphenyl] acetate.

Molecular Properties

Compound Name[5-[1-[2-(dimethylamino)ethyl]-4-hydroxy-3-(2-methylpropanoyl)-5-oxo-2H-pyrrol-2-yl]-2-methoxyphenyl] acetate
PubChem CID108696879
Molecular FormulaC21H28N2O6
Molecular Weight404.46 g/mol
Exact Mass404.19
IUPAC Name[5-[1-[2-(dimethylamino)ethyl]-4-hydroxy-3-(2-methylpropanoyl)-5-oxo-2H-pyrrol-2-yl]-2-methoxyphenyl] acetate
SMILESCOc1ccc(C2C(C(=O)C(C)C)=C(O)C(=O)N2CCN(C)C)cc1OC(C)=O
InChIInChI=1S/C21H28N2O6/c1-12(2)19(25)17-18(23(10-9-22(4)5)21(27)20(17)26)14-7-8-15(28-6)16(11-14)29-13(3)24/h7-8,11-12,18,26H,9-10H2,1-6H3
InChIKeyIVNVMPPYIDQQTR-UHFFFAOYSA-N
XLogP2.10
TPSA96.38 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.46
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[5-[3-(5-chloro-7-methoxy-1-benzofuran-2-carbonyl)-1-[2-(dimethylamino)ethyl]-4-hydroxy-5-oxo-2H-pyrrol-2-yl]-2-methoxyphenyl] acetate
CID 108696900
1-[2-(dimethylamino)ethyl]-4-hydroxy-3-(2-methylpropanoyl)-2-phenyl-2H-pyrrol-5-one
CID 108640409
(2S)-2-(3,4-dimethoxyphenyl)-1-[2-(dimethylamino)ethyl]-4-hydroxy-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one
CID 1281446
1-[2-(dimethylamino)ethyl]-2-(4-ethylphenyl)-4-hydroxy-3-(2-methylpropanoyl)-2H-pyrrol-5-one
CID 108649703
2-(3,4-dimethoxyphenyl)-4-hydroxy-1-[(2-methoxyphenyl)methyl]-3-(2-methylpropanoyl)-2H-pyrrol-5-one
CID 108700710
(2S)-3-acetyl-1-[2-(diethylamino)ethyl]-2-(3,4-dimethoxyphenyl)-4-hydroxy-2H-pyrrol-5-one
CID 7082647
1-[2-(dimethylamino)ethyl]-3-(2,2-dimethylpropanoyl)-4-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-2H-pyrrol-5-one
CID 108611862
[5-[(3Z)-1-[2-(dimethylamino)ethyl]-3-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]-4,5-dioxopyrrolidin-2-yl]-2-methoxyphenyl] acetate
CID 108696875
(2S)-3-acetyl-2-(3,4-dimethoxyphenyl)-4-hydroxy-1-(2-hydroxyethyl)-2H-pyrrol-5-one
CID 778013
[5-[(3Z)-1-[2-(dimethylamino)ethyl]-3-[hydroxy-[4-(2-methylpropoxy)phenyl]methylidene]-4,5-dioxopyrrolidin-2-yl]-2-methoxyphenyl] acetate
CID 108696873
[5-[(3Z)-3-[(3-bromo-4-methoxyphenyl)-hydroxymethylidene]-1-[2-(dimethylamino)ethyl]-4,5-dioxopyrrolidin-2-yl]-2-methoxyphenyl] acetate
CID 108696903
1-[2-(dimethylamino)ethyl]-4-hydroxy-2-[3-methoxy-4-(3-methylbutoxy)phenyl]-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one
CID 4512545

Frequently Asked Questions

What is the IUPAC name of [5-[1-[2-(dimethylamino)ethyl]-4-hydroxy-3-(2-methylpropanoyl)-5-oxo-2H-pyrrol-2-yl]-2-methoxyphenyl] acetate?
The IUPAC name of [5-[1-[2-(dimethylamino)ethyl]-4-hydroxy-3-(2-methylpropanoyl)-5-oxo-2H-pyrrol-2-yl]-2-methoxyphenyl] acetate (CID 108696879) is [5-[1-[2-(dimethylamino)ethyl]-4-hydroxy-3-(2-methylpropanoyl)-5-oxo-2H-pyrrol-2-yl]-2-methoxyphenyl] acetate.
What is the SMILES notation for [5-[1-[2-(dimethylamino)ethyl]-4-hydroxy-3-(2-methylpropanoyl)-5-oxo-2H-pyrrol-2-yl]-2-methoxyphenyl] acetate?
The canonical SMILES for [5-[1-[2-(dimethylamino)ethyl]-4-hydroxy-3-(2-methylpropanoyl)-5-oxo-2H-pyrrol-2-yl]-2-methoxyphenyl] acetate is COc1ccc(C2C(C(=O)C(C)C)=C(O)C(=O)N2CCN(C)C)cc1OC(C)=O.
What is the InChIKey of [5-[1-[2-(dimethylamino)ethyl]-4-hydroxy-3-(2-methylpropanoyl)-5-oxo-2H-pyrrol-2-yl]-2-methoxyphenyl] acetate?
The InChIKey is IVNVMPPYIDQQTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N2O6/c1-12(2)19(25)17-18(23(10-9-22(4)5)21(27)20(17)26)14-7-8-15(28-6)16(11-14)29-13(3)24/h7-8,11-12,18,26H,9-10H2,1-6H3.
What are the key properties of [5-[1-[2-(dimethylamino)ethyl]-4-hydroxy-3-(2-methylpropanoyl)-5-oxo-2H-pyrrol-2-yl]-2-methoxyphenyl] acetate?
[5-[1-[2-(dimethylamino)ethyl]-4-hydroxy-3-(2-methylpropanoyl)-5-oxo-2H-pyrrol-2-yl]-2-methoxyphenyl] acetate has a molecular weight of 404.46 g/mol, XLogP of 2.10, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[1-[2-(dimethylamino)ethyl]-4-hydroxy-3-(2-methylpropanoyl)-5-oxo-2H-pyrrol-2-yl]-2-methoxyphenyl] acetate is sourced from PubChem (CID 108696879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).