1-(1,3-benzodioxol-5-yl)-2-(3-ethoxyphenyl)-4-hydroxy-3-propanoyl-2H-pyrrol-5-one

C22H21NO6 — CID 108675767

IUPAC1-(1,3-benzodioxol-5-yl)-2-(3-ethoxyphenyl)-4-hydroxy-3-propanoyl-2H-pyrrol-5-one
SMILESCCOc1cccc(C2C(C(=O)CC)=C(O)C(=O)N2c2ccc3c(c2)OCO3)c1
InChIInChI=1S/C22H21NO6/c1-3-16(24)19-20(13-6-5-7-15(10-13)27-4-2)23(22(26)21(19)25)14-8-9-17-18(11-14)29-12-28-17/h5-11,20,25H,3-4,12H2,1-2H3
InChIKeyTVOROTJZVVWKBF-UHFFFAOYSA-N
MW395.41 g/mol
LogP3.69
Rot. Bonds6

About 1-(1,3-benzodioxol-5-yl)-2-(3-ethoxyphenyl)-4-hydroxy-3-propanoyl-2H-pyrrol-5-one

1-(1,3-benzodioxol-5-yl)-2-(3-ethoxyphenyl)-4-hydroxy-3-propanoyl-2H-pyrrol-5-one (PubChem CID 108675767) has the molecular formula C22H21NO6 and a molecular weight of 395.41 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-yl)-2-(3-ethoxyphenyl)-4-hydroxy-3-propanoyl-2H-pyrrol-5-one.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-yl)-2-(3-ethoxyphenyl)-4-hydroxy-3-propanoyl-2H-pyrrol-5-one
PubChem CID108675767
Molecular FormulaC22H21NO6
Molecular Weight395.41 g/mol
Exact Mass395.14
IUPAC Name1-(1,3-benzodioxol-5-yl)-2-(3-ethoxyphenyl)-4-hydroxy-3-propanoyl-2H-pyrrol-5-one
SMILESCCOc1cccc(C2C(C(=O)CC)=C(O)C(=O)N2c2ccc3c(c2)OCO3)c1
InChIInChI=1S/C22H21NO6/c1-3-16(24)19-20(13-6-5-7-15(10-13)27-4-2)23(22(26)21(19)25)14-8-9-17-18(11-14)29-12-28-17/h5-11,20,25H,3-4,12H2,1-2H3
InChIKeyTVOROTJZVVWKBF-UHFFFAOYSA-N
XLogP3.69
TPSA85.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.41
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-(1,3-benzodioxol-5-yl)-4-hydroxy-2-(3-methylphenyl)-3-propanoyl-2H-pyrrol-5-one
CID 108584077
2-(3-ethoxyphenyl)-4-hydroxy-1-(3-methylphenyl)-3-propanoyl-2H-pyrrol-5-one
CID 108596064
1-(1,3-benzodioxol-5-yl)-2-(3-ethoxyphenyl)-4-hydroxy-3-(4-methyl-2-phenyl-1,3-thiazole-5-carbonyl)-2H-pyrrol-5-one
CID 108675793
1-(1,3-benzodioxol-5-yl)-4-hydroxy-2-(5-methylfuran-2-yl)-3-propanoyl-2H-pyrrol-5-one
CID 108609255
(4E)-1-(1,3-benzodioxol-5-yl)-4-[(2,5-dimethylphenyl)-hydroxymethylidene]-5-(3-ethoxyphenyl)pyrrolidine-2,3-dione
CID 108675740
(4E)-1-(1,3-benzodioxol-5-yl)-5-(3-ethoxyphenyl)-4-[hydroxy-(3-nitrophenyl)methylidene]pyrrolidine-2,3-dione
CID 108675748
1-cyclopentyl-2-(3-ethoxyphenyl)-4-hydroxy-3-propanoyl-2H-pyrrol-5-one
CID 108636935
1-(3-ethoxyphenyl)-4-hydroxy-3-(3-methylbutanoyl)-2-(3-propan-2-yloxyphenyl)-2H-pyrrol-5-one
CID 108721171
1-(3-ethoxyphenyl)-4-hydroxy-3-propanoyl-2-(4-propan-2-yloxyphenyl)-2H-pyrrol-5-one
CID 108720124
1-(3,4-dimethylphenyl)-4-hydroxy-2-(3-methoxyphenyl)-3-propanoyl-2H-pyrrol-5-one
CID 108577544
(4Z)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-1-(4-chlorophenyl)-5-(3-ethoxyphenyl)pyrrolidine-2,3-dione
CID 108676030
(4E)-1-(1,3-benzodioxol-5-yl)-4-[(3,5-dichloro-2,4-dimethoxyphenyl)-hydroxymethylidene]-5-(3-ethoxyphenyl)pyrrolidine-2,3-dione
CID 108675789

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-yl)-2-(3-ethoxyphenyl)-4-hydroxy-3-propanoyl-2H-pyrrol-5-one?
The IUPAC name of 1-(1,3-benzodioxol-5-yl)-2-(3-ethoxyphenyl)-4-hydroxy-3-propanoyl-2H-pyrrol-5-one (CID 108675767) is 1-(1,3-benzodioxol-5-yl)-2-(3-ethoxyphenyl)-4-hydroxy-3-propanoyl-2H-pyrrol-5-one.
What is the SMILES notation for 1-(1,3-benzodioxol-5-yl)-2-(3-ethoxyphenyl)-4-hydroxy-3-propanoyl-2H-pyrrol-5-one?
The canonical SMILES for 1-(1,3-benzodioxol-5-yl)-2-(3-ethoxyphenyl)-4-hydroxy-3-propanoyl-2H-pyrrol-5-one is CCOc1cccc(C2C(C(=O)CC)=C(O)C(=O)N2c2ccc3c(c2)OCO3)c1.
What is the InChIKey of 1-(1,3-benzodioxol-5-yl)-2-(3-ethoxyphenyl)-4-hydroxy-3-propanoyl-2H-pyrrol-5-one?
The InChIKey is TVOROTJZVVWKBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21NO6/c1-3-16(24)19-20(13-6-5-7-15(10-13)27-4-2)23(22(26)21(19)25)14-8-9-17-18(11-14)29-12-28-17/h5-11,20,25H,3-4,12H2,1-2H3.
What are the key properties of 1-(1,3-benzodioxol-5-yl)-2-(3-ethoxyphenyl)-4-hydroxy-3-propanoyl-2H-pyrrol-5-one?
1-(1,3-benzodioxol-5-yl)-2-(3-ethoxyphenyl)-4-hydroxy-3-propanoyl-2H-pyrrol-5-one has a molecular weight of 395.41 g/mol, XLogP of 3.69, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzodioxol-5-yl)-2-(3-ethoxyphenyl)-4-hydroxy-3-propanoyl-2H-pyrrol-5-one is sourced from PubChem (CID 108675767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).