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

C21H19NO5 — CID 108584077

IUPAC1-(1,3-benzodioxol-5-yl)-4-hydroxy-2-(3-methylphenyl)-3-propanoyl-2H-pyrrol-5-one
SMILESCCC(=O)C1=C(O)C(=O)N(c2ccc3c(c2)OCO3)C1c1cccc(C)c1
InChIInChI=1S/C21H19NO5/c1-3-15(23)18-19(13-6-4-5-12(2)9-13)22(21(25)20(18)24)14-7-8-16-17(10-14)27-11-26-16/h4-10,19,24H,3,11H2,1-2H3
InChIKeyQUVMYIGUADHAQT-UHFFFAOYSA-N
MW365.39 g/mol
LogP3.60
Rot. Bonds4

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

1-(1,3-benzodioxol-5-yl)-4-hydroxy-2-(3-methylphenyl)-3-propanoyl-2H-pyrrol-5-one (PubChem CID 108584077) has the molecular formula C21H19NO5 and a molecular weight of 365.39 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-yl)-4-hydroxy-2-(3-methylphenyl)-3-propanoyl-2H-pyrrol-5-one.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-yl)-4-hydroxy-2-(3-methylphenyl)-3-propanoyl-2H-pyrrol-5-one
PubChem CID108584077
Molecular FormulaC21H19NO5
Molecular Weight365.39 g/mol
Exact Mass365.13
IUPAC Name1-(1,3-benzodioxol-5-yl)-4-hydroxy-2-(3-methylphenyl)-3-propanoyl-2H-pyrrol-5-one
SMILESCCC(=O)C1=C(O)C(=O)N(c2ccc3c(c2)OCO3)C1c1cccc(C)c1
InChIInChI=1S/C21H19NO5/c1-3-15(23)18-19(13-6-4-5-12(2)9-13)22(21(25)20(18)24)14-7-8-16-17(10-14)27-11-26-16/h4-10,19,24H,3,11H2,1-2H3
InChIKeyQUVMYIGUADHAQT-UHFFFAOYSA-N
XLogP3.60
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.39
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-(1,3-benzodioxol-5-yl)-2-(3-ethoxyphenyl)-4-hydroxy-3-propanoyl-2H-pyrrol-5-one
CID 108675767
1-(1,3-benzodioxol-5-yl)-4-hydroxy-2-(5-methylfuran-2-yl)-3-propanoyl-2H-pyrrol-5-one
CID 108609255
1-[4-(diethylamino)phenyl]-4-hydroxy-2-(3-methylphenyl)-3-propanoyl-2H-pyrrol-5-one
CID 108669941
1-(3-fluorophenyl)-4-hydroxy-2-(3-methylphenyl)-3-propanoyl-2H-pyrrol-5-one
CID 108618551
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(furan-2-yl)-4-hydroxy-3-propanoyl-2H-pyrrol-5-one
CID 108607001
2-(3-ethoxyphenyl)-4-hydroxy-1-(3-methylphenyl)-3-propanoyl-2H-pyrrol-5-one
CID 108596064
1-(1,3-benzodioxol-5-yl)-4-hydroxy-3-(3-methylbutanoyl)-2-pyridin-4-yl-2H-pyrrol-5-one
CID 108593206
2-methylpropyl 4-[4-hydroxy-2-(3-methylphenyl)-5-oxo-3-propanoyl-2H-pyrrol-1-yl]benzoate
CID 108714299
4-hydroxy-2-(5-methylfuran-2-yl)-1-(3-methylphenyl)-3-propanoyl-2H-pyrrol-5-one
CID 108658269
1-(1,3-benzodioxol-5-yl)-2-(furan-2-yl)-4-hydroxy-3-(3-methylbutanoyl)-2H-pyrrol-5-one
CID 108653344
(4E)-1-(1,3-benzodioxol-5-yl)-4-[(3-chlorophenyl)-hydroxymethylidene]-5-(3-methylphenyl)pyrrolidine-2,3-dione
CID 108584055
1-[4-(diethylamino)phenyl]-4-hydroxy-3-(3-methylbutanoyl)-2-(3-methylphenyl)-2H-pyrrol-5-one
CID 108669944

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-yl)-4-hydroxy-2-(3-methylphenyl)-3-propanoyl-2H-pyrrol-5-one?
The IUPAC name of 1-(1,3-benzodioxol-5-yl)-4-hydroxy-2-(3-methylphenyl)-3-propanoyl-2H-pyrrol-5-one (CID 108584077) is 1-(1,3-benzodioxol-5-yl)-4-hydroxy-2-(3-methylphenyl)-3-propanoyl-2H-pyrrol-5-one.
What is the SMILES notation for 1-(1,3-benzodioxol-5-yl)-4-hydroxy-2-(3-methylphenyl)-3-propanoyl-2H-pyrrol-5-one?
The canonical SMILES for 1-(1,3-benzodioxol-5-yl)-4-hydroxy-2-(3-methylphenyl)-3-propanoyl-2H-pyrrol-5-one is CCC(=O)C1=C(O)C(=O)N(c2ccc3c(c2)OCO3)C1c1cccc(C)c1.
What is the InChIKey of 1-(1,3-benzodioxol-5-yl)-4-hydroxy-2-(3-methylphenyl)-3-propanoyl-2H-pyrrol-5-one?
The InChIKey is QUVMYIGUADHAQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19NO5/c1-3-15(23)18-19(13-6-4-5-12(2)9-13)22(21(25)20(18)24)14-7-8-16-17(10-14)27-11-26-16/h4-10,19,24H,3,11H2,1-2H3.
What are the key properties of 1-(1,3-benzodioxol-5-yl)-4-hydroxy-2-(3-methylphenyl)-3-propanoyl-2H-pyrrol-5-one?
1-(1,3-benzodioxol-5-yl)-4-hydroxy-2-(3-methylphenyl)-3-propanoyl-2H-pyrrol-5-one has a molecular weight of 365.39 g/mol, XLogP of 3.60, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzodioxol-5-yl)-4-hydroxy-2-(3-methylphenyl)-3-propanoyl-2H-pyrrol-5-one is sourced from PubChem (CID 108584077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).