2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-2-methylbutanamide;2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]propanoic acid

C28H37NO7 — CID 175913440

IUPAC2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-2-methylbutanamide;2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]propanoic acid
SMILESCC(Oc1cccc2c1OC(C)(C)C2)C(=O)O.CCC(C)(Oc1cccc2c1OC(C)(C)C2)C(N)=O
InChIInChI=1S/C15H21NO3.C13H16O4/c1-5-15(4,13(16)17)18-11-8-6-7-10-9-14(2,3)19-12(10)11;1-8(12(14)15)16-10-6-4-5-9-7-13(2,3)17-11(9)10/h6-8H,5,9H2,1-4H3,(H2,16,17);4-6,8H,7H2,1-3H3,(H,14,15)
InChIKeyLEQPHIYVOOXPQZ-UHFFFAOYSA-N
MW499.60 g/mol
LogP4.68
Rot. Bonds7

About 2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-2-methylbutanamide;2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]propanoic acid

2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-2-methylbutanamide;2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]propanoic acid (PubChem CID 175913440) has the molecular formula C28H37NO7 and a molecular weight of 499.60 g/mol. Its IUPAC name is 2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-2-methylbutanamide;2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]propanoic acid.

Molecular Properties

Compound Name2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-2-methylbutanamide;2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]propanoic acid
PubChem CID175913440
Molecular FormulaC28H37NO7
Molecular Weight499.60 g/mol
Exact Mass499.26
IUPAC Name2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-2-methylbutanamide;2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]propanoic acid
SMILESCC(Oc1cccc2c1OC(C)(C)C2)C(=O)O.CCC(C)(Oc1cccc2c1OC(C)(C)C2)C(N)=O
InChIInChI=1S/C15H21NO3.C13H16O4/c1-5-15(4,13(16)17)18-11-8-6-7-10-9-14(2,3)19-12(10)11;1-8(12(14)15)16-10-6-4-5-9-7-13(2,3)17-11(9)10/h6-8H,5,9H2,1-4H3,(H2,16,17);4-6,8H,7H2,1-3H3,(H,14,15)
InChIKeyLEQPHIYVOOXPQZ-UHFFFAOYSA-N
XLogP4.68
TPSA117.31 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.60
LogP ≤ 54.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-2-methylbutanamide;2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]propanoic acid?
The IUPAC name of 2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-2-methylbutanamide;2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]propanoic acid (CID 175913440) is 2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-2-methylbutanamide;2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]propanoic acid.
What is the SMILES notation for 2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-2-methylbutanamide;2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]propanoic acid?
The canonical SMILES for 2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-2-methylbutanamide;2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]propanoic acid is CC(Oc1cccc2c1OC(C)(C)C2)C(=O)O.CCC(C)(Oc1cccc2c1OC(C)(C)C2)C(N)=O.
What is the InChIKey of 2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-2-methylbutanamide;2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]propanoic acid?
The InChIKey is LEQPHIYVOOXPQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO3.C13H16O4/c1-5-15(4,13(16)17)18-11-8-6-7-10-9-14(2,3)19-12(10)11;1-8(12(14)15)16-10-6-4-5-9-7-13(2,3)17-11(9)10/h6-8H,5,9H2,1-4H3,(H2,16,17);4-6,8H,7H2,1-3H3,(H,14,15).
What are the key properties of 2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-2-methylbutanamide;2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]propanoic acid?
2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-2-methylbutanamide;2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]propanoic acid has a molecular weight of 499.60 g/mol, XLogP of 4.68, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-2-methylbutanamide;2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]propanoic acid is sourced from PubChem (CID 175913440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).