3-[6-[(3-ethyl-3-methyl-1H-2-benzofuran-4-yl)oxy]-3-pyridinyl]-5,5-dimethylimidazolidine-2,4-dione

C21H23N3O4 — CID 123406731

IUPAC3-[6-[(3-ethyl-3-methyl-1H-2-benzofuran-4-yl)oxy]-3-pyridinyl]-5,5-dimethylimidazolidine-2,4-dione
SMILESCCC1(C)OCc2cccc(Oc3ccc(N4C(=O)NC(C)(C)C4=O)cn3)c21
InChIInChI=1S/C21H23N3O4/c1-5-21(4)17-13(12-27-21)7-6-8-15(17)28-16-10-9-14(11-22-16)24-18(25)20(2,3)23-19(24)26/h6-11H,5,12H2,1-4H3,(H,23,26)
InChIKeyNVYRARXUOSBJKF-UHFFFAOYSA-N
MW381.43 g/mol
LogP3.86
Rot. Bonds4

About 3-[6-[(3-ethyl-3-methyl-1H-2-benzofuran-4-yl)oxy]-3-pyridinyl]-5,5-dimethylimidazolidine-2,4-dione

3-[6-[(3-ethyl-3-methyl-1H-2-benzofuran-4-yl)oxy]-3-pyridinyl]-5,5-dimethylimidazolidine-2,4-dione (PubChem CID 123406731) has the molecular formula C21H23N3O4 and a molecular weight of 381.43 g/mol. Its IUPAC name is 3-[6-[(3-ethyl-3-methyl-1H-2-benzofuran-4-yl)oxy]-3-pyridinyl]-5,5-dimethylimidazolidine-2,4-dione.

Molecular Properties

Compound Name3-[6-[(3-ethyl-3-methyl-1H-2-benzofuran-4-yl)oxy]-3-pyridinyl]-5,5-dimethylimidazolidine-2,4-dione
PubChem CID123406731
Molecular FormulaC21H23N3O4
Molecular Weight381.43 g/mol
Exact Mass381.17
IUPAC Name3-[6-[(3-ethyl-3-methyl-1H-2-benzofuran-4-yl)oxy]-3-pyridinyl]-5,5-dimethylimidazolidine-2,4-dione
SMILESCCC1(C)OCc2cccc(Oc3ccc(N4C(=O)NC(C)(C)C4=O)cn3)c21
InChIInChI=1S/C21H23N3O4/c1-5-21(4)17-13(12-27-21)7-6-8-15(17)28-16-10-9-14(11-22-16)24-18(25)20(2,3)23-19(24)26/h6-11H,5,12H2,1-4H3,(H,23,26)
InChIKeyNVYRARXUOSBJKF-UHFFFAOYSA-N
XLogP3.86
TPSA80.76 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.43
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[6-[(3-ethyl-3-methyl-1H-2-benzofuran-4-yl)oxy]-3-pyridinyl]-5,5-dimethylimidazolidine-2,4-dione?
The IUPAC name of 3-[6-[(3-ethyl-3-methyl-1H-2-benzofuran-4-yl)oxy]-3-pyridinyl]-5,5-dimethylimidazolidine-2,4-dione (CID 123406731) is 3-[6-[(3-ethyl-3-methyl-1H-2-benzofuran-4-yl)oxy]-3-pyridinyl]-5,5-dimethylimidazolidine-2,4-dione.
What is the SMILES notation for 3-[6-[(3-ethyl-3-methyl-1H-2-benzofuran-4-yl)oxy]-3-pyridinyl]-5,5-dimethylimidazolidine-2,4-dione?
The canonical SMILES for 3-[6-[(3-ethyl-3-methyl-1H-2-benzofuran-4-yl)oxy]-3-pyridinyl]-5,5-dimethylimidazolidine-2,4-dione is CCC1(C)OCc2cccc(Oc3ccc(N4C(=O)NC(C)(C)C4=O)cn3)c21.
What is the InChIKey of 3-[6-[(3-ethyl-3-methyl-1H-2-benzofuran-4-yl)oxy]-3-pyridinyl]-5,5-dimethylimidazolidine-2,4-dione?
The InChIKey is NVYRARXUOSBJKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O4/c1-5-21(4)17-13(12-27-21)7-6-8-15(17)28-16-10-9-14(11-22-16)24-18(25)20(2,3)23-19(24)26/h6-11H,5,12H2,1-4H3,(H,23,26).
What are the key properties of 3-[6-[(3-ethyl-3-methyl-1H-2-benzofuran-4-yl)oxy]-3-pyridinyl]-5,5-dimethylimidazolidine-2,4-dione?
3-[6-[(3-ethyl-3-methyl-1H-2-benzofuran-4-yl)oxy]-3-pyridinyl]-5,5-dimethylimidazolidine-2,4-dione has a molecular weight of 381.43 g/mol, XLogP of 3.86, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-[(3-ethyl-3-methyl-1H-2-benzofuran-4-yl)oxy]-3-pyridinyl]-5,5-dimethylimidazolidine-2,4-dione is sourced from PubChem (CID 123406731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).