3-methyl-1-[(1S)-3-oxo-1H-2-benzofuran-1-yl]imidazolidine-2,4-dione

C24H20N4O8 — CID 139204052

IUPAC3-methyl-1-[(1S)-3-oxo-1H-2-benzofuran-1-yl]imidazolidine-2,4-dione
SMILESCN1C(=O)CN([C@H]2OC(=O)c3ccccc32)C1=O.CN1C(=O)CN([C@H]2OC(=O)c3ccccc32)C1=O
InChIInChI=1S/2C12H10N2O4/c2*1-13-9(15)6-14(12(13)17)10-7-4-2-3-5-8(7)11(16)18-10/h2*2-5,10H,6H2,1H3/t2*10-/m00/s1
InChIKeyVLFRAIAYFFSDJZ-LARVRRBISA-N
MW492.44 g/mol
LogP1.50
Rot. Bonds2

About 3-methyl-1-[(1S)-3-oxo-1H-2-benzofuran-1-yl]imidazolidine-2,4-dione

3-methyl-1-[(1S)-3-oxo-1H-2-benzofuran-1-yl]imidazolidine-2,4-dione (PubChem CID 139204052) has the molecular formula C24H20N4O8 and a molecular weight of 492.44 g/mol. Its IUPAC name is 3-methyl-1-[(1S)-3-oxo-1H-2-benzofuran-1-yl]imidazolidine-2,4-dione.

Molecular Properties

Compound Name3-methyl-1-[(1S)-3-oxo-1H-2-benzofuran-1-yl]imidazolidine-2,4-dione
PubChem CID139204052
Molecular FormulaC24H20N4O8
Molecular Weight492.44 g/mol
Exact Mass492.13
IUPAC Name3-methyl-1-[(1S)-3-oxo-1H-2-benzofuran-1-yl]imidazolidine-2,4-dione
SMILESCN1C(=O)CN([C@H]2OC(=O)c3ccccc32)C1=O.CN1C(=O)CN([C@H]2OC(=O)c3ccccc32)C1=O
InChIInChI=1S/2C12H10N2O4/c2*1-13-9(15)6-14(12(13)17)10-7-4-2-3-5-8(7)11(16)18-10/h2*2-5,10H,6H2,1H3/t2*10-/m00/s1
InChIKeyVLFRAIAYFFSDJZ-LARVRRBISA-N
XLogP1.50
TPSA133.84 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.44
LogP ≤ 51.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

1-(3-oxo-1H-2-benzofuran-1-yl)pyridin-2-one
CID 19824064
(3S)-3-amino-3H-2-benzofuran-1-one
CID 163831945
(2R)-5-oxo-1-[(1S)-3-oxo-1H-2-benzofuran-1-yl]pyrrolidine-2-carboxylate
CID 6953894
5-oxo-1-(3-oxo-1H-2-benzofuran-1-yl)-N-propylpyrrolidine-2-carboxamide
CID 3842918
(2S,9bS)-2-methyl-3,9b-dihydro-2H-[1,3]oxazolo[2,3-a]isoindol-5-one
CID 10773997
3-fluoro-3H-2-benzofuran-1-one
CID 10197780
ethane;3-methyl-1-phenylimidazolidine-2,4-dione
CID 145288256
(3S)-3-propan-2-yl-3H-2-benzofuran-1-one
CID 102418556
(3R,10bR)-3-bromo-2,2-dimethyl-4,10b-dihydro-3H-[1,3]oxazino[2,3-a]isoindol-6-one
CID 139246736
(2S)-N-[(2R)-butan-2-yl]-5-oxo-1-[(1R)-3-oxo-1H-2-benzofuran-1-yl]pyrrolidine-2-carboxamide
CID 7083516
(2R)-N-[(2R)-butan-2-yl]-5-oxo-1-[(1S)-3-oxo-1H-2-benzofuran-1-yl]pyrrolidine-2-carboxamide
CID 907210
N-(2-ethylphenyl)-5-oxo-1-(3-oxo-1H-2-benzofuran-1-yl)pyrrolidine-2-carboxamide
CID 5159919

Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-[(1S)-3-oxo-1H-2-benzofuran-1-yl]imidazolidine-2,4-dione?
The IUPAC name of 3-methyl-1-[(1S)-3-oxo-1H-2-benzofuran-1-yl]imidazolidine-2,4-dione (CID 139204052) is 3-methyl-1-[(1S)-3-oxo-1H-2-benzofuran-1-yl]imidazolidine-2,4-dione.
What is the SMILES notation for 3-methyl-1-[(1S)-3-oxo-1H-2-benzofuran-1-yl]imidazolidine-2,4-dione?
The canonical SMILES for 3-methyl-1-[(1S)-3-oxo-1H-2-benzofuran-1-yl]imidazolidine-2,4-dione is CN1C(=O)CN([C@H]2OC(=O)c3ccccc32)C1=O.CN1C(=O)CN([C@H]2OC(=O)c3ccccc32)C1=O.
What is the InChIKey of 3-methyl-1-[(1S)-3-oxo-1H-2-benzofuran-1-yl]imidazolidine-2,4-dione?
The InChIKey is VLFRAIAYFFSDJZ-LARVRRBISA-N. The full InChI is InChI=1S/2C12H10N2O4/c2*1-13-9(15)6-14(12(13)17)10-7-4-2-3-5-8(7)11(16)18-10/h2*2-5,10H,6H2,1H3/t2*10-/m00/s1.
What are the key properties of 3-methyl-1-[(1S)-3-oxo-1H-2-benzofuran-1-yl]imidazolidine-2,4-dione?
3-methyl-1-[(1S)-3-oxo-1H-2-benzofuran-1-yl]imidazolidine-2,4-dione has a molecular weight of 492.44 g/mol, XLogP of 1.50, 2 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-[(1S)-3-oxo-1H-2-benzofuran-1-yl]imidazolidine-2,4-dione is sourced from PubChem (CID 139204052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).