4-[(6-cyano-3-pyridinyl)oxy]-2,2-dimethyl-3H-1-benzofuran-6-carboxylic acid

C17H14N2O4 — CID 67482285

IUPAC4-[(6-cyano-3-pyridinyl)oxy]-2,2-dimethyl-3H-1-benzofuran-6-carboxylic acid
SMILESCC1(C)Cc2c(Oc3ccc(C#N)nc3)cc(C(=O)O)cc2O1
InChIInChI=1S/C17H14N2O4/c1-17(2)7-13-14(5-10(16(20)21)6-15(13)23-17)22-12-4-3-11(8-18)19-9-12/h3-6,9H,7H2,1-2H3,(H,20,21)
InChIKeyZDNYEOBGXHXSGY-UHFFFAOYSA-N
MW310.31 g/mol
LogP3.16
Rot. Bonds3

About 4-[(6-cyano-3-pyridinyl)oxy]-2,2-dimethyl-3H-1-benzofuran-6-carboxylic acid

4-[(6-cyano-3-pyridinyl)oxy]-2,2-dimethyl-3H-1-benzofuran-6-carboxylic acid (PubChem CID 67482285) has the molecular formula C17H14N2O4 and a molecular weight of 310.31 g/mol. Its IUPAC name is 4-[(6-cyano-3-pyridinyl)oxy]-2,2-dimethyl-3H-1-benzofuran-6-carboxylic acid.

Molecular Properties

Compound Name4-[(6-cyano-3-pyridinyl)oxy]-2,2-dimethyl-3H-1-benzofuran-6-carboxylic acid
PubChem CID67482285
Molecular FormulaC17H14N2O4
Molecular Weight310.31 g/mol
Exact Mass310.10
IUPAC Name4-[(6-cyano-3-pyridinyl)oxy]-2,2-dimethyl-3H-1-benzofuran-6-carboxylic acid
SMILESCC1(C)Cc2c(Oc3ccc(C#N)nc3)cc(C(=O)O)cc2O1
InChIInChI=1S/C17H14N2O4/c1-17(2)7-13-14(5-10(16(20)21)6-15(13)23-17)22-12-4-3-11(8-18)19-9-12/h3-6,9H,7H2,1-2H3,(H,20,21)
InChIKeyZDNYEOBGXHXSGY-UHFFFAOYSA-N
XLogP3.16
TPSA92.44 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.31
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[(6-cyano-3-pyridinyl)oxy]-2,2-dimethyl-3H-1-benzofuran-6-carboxylic acid?
The IUPAC name of 4-[(6-cyano-3-pyridinyl)oxy]-2,2-dimethyl-3H-1-benzofuran-6-carboxylic acid (CID 67482285) is 4-[(6-cyano-3-pyridinyl)oxy]-2,2-dimethyl-3H-1-benzofuran-6-carboxylic acid.
What is the SMILES notation for 4-[(6-cyano-3-pyridinyl)oxy]-2,2-dimethyl-3H-1-benzofuran-6-carboxylic acid?
The canonical SMILES for 4-[(6-cyano-3-pyridinyl)oxy]-2,2-dimethyl-3H-1-benzofuran-6-carboxylic acid is CC1(C)Cc2c(Oc3ccc(C#N)nc3)cc(C(=O)O)cc2O1.
What is the InChIKey of 4-[(6-cyano-3-pyridinyl)oxy]-2,2-dimethyl-3H-1-benzofuran-6-carboxylic acid?
The InChIKey is ZDNYEOBGXHXSGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N2O4/c1-17(2)7-13-14(5-10(16(20)21)6-15(13)23-17)22-12-4-3-11(8-18)19-9-12/h3-6,9H,7H2,1-2H3,(H,20,21).
What are the key properties of 4-[(6-cyano-3-pyridinyl)oxy]-2,2-dimethyl-3H-1-benzofuran-6-carboxylic acid?
4-[(6-cyano-3-pyridinyl)oxy]-2,2-dimethyl-3H-1-benzofuran-6-carboxylic acid has a molecular weight of 310.31 g/mol, XLogP of 3.16, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(6-cyano-3-pyridinyl)oxy]-2,2-dimethyl-3H-1-benzofuran-6-carboxylic acid is sourced from PubChem (CID 67482285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).