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

C17H16O4 — CID 63942868

IUPAC3-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]benzoic acid
SMILESCC1(C)Cc2cccc(Oc3cccc(C(=O)O)c3)c2O1
InChIInChI=1S/C17H16O4/c1-17(2)10-12-6-4-8-14(15(12)21-17)20-13-7-3-5-11(9-13)16(18)19/h3-9H,10H2,1-2H3,(H,18,19)
InChIKeySYOGATGVWRLNDN-UHFFFAOYSA-N
MW284.31 g/mol
LogP3.89
Rot. Bonds3

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

3-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]benzoic acid (PubChem CID 63942868) has the molecular formula C17H16O4 and a molecular weight of 284.31 g/mol. Its IUPAC name is 3-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]benzoic acid.

Molecular Properties

Compound Name3-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]benzoic acid
PubChem CID63942868
Molecular FormulaC17H16O4
Molecular Weight284.31 g/mol
Exact Mass284.10
IUPAC Name3-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]benzoic acid
SMILESCC1(C)Cc2cccc(Oc3cccc(C(=O)O)c3)c2O1
InChIInChI=1S/C17H16O4/c1-17(2)10-12-6-4-8-14(15(12)21-17)20-13-7-3-5-11(9-13)16(18)19/h3-9H,10H2,1-2H3,(H,18,19)
InChIKeySYOGATGVWRLNDN-UHFFFAOYSA-N
XLogP3.89
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.31
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]benzoic acid?
The IUPAC name of 3-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]benzoic acid (CID 63942868) is 3-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]benzoic acid.
What is the SMILES notation for 3-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]benzoic acid?
The canonical SMILES for 3-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]benzoic acid is CC1(C)Cc2cccc(Oc3cccc(C(=O)O)c3)c2O1.
What is the InChIKey of 3-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]benzoic acid?
The InChIKey is SYOGATGVWRLNDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16O4/c1-17(2)10-12-6-4-8-14(15(12)21-17)20-13-7-3-5-11(9-13)16(18)19/h3-9H,10H2,1-2H3,(H,18,19).
What are the key properties of 3-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]benzoic acid?
3-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]benzoic acid has a molecular weight of 284.31 g/mol, XLogP of 3.89, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]benzoic acid is sourced from PubChem (CID 63942868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).