5-[(3,3,6-trimethyl-1H-2-benzofuran-5-yl)oxy]furan-2-carboxylic acid

C16H16O5 — CID 22398219

IUPAC5-[(3,3,6-trimethyl-1H-2-benzofuran-5-yl)oxy]furan-2-carboxylic acid
SMILESCc1cc2c(cc1Oc1ccc(C(=O)O)o1)C(C)(C)OC2
InChIInChI=1S/C16H16O5/c1-9-6-10-8-19-16(2,3)11(10)7-13(9)21-14-5-4-12(20-14)15(17)18/h4-7H,8H2,1-3H3,(H,17,18)
InChIKeyPFPXCZQEVCOCHL-UHFFFAOYSA-N
MW288.30 g/mol
LogP3.84
Rot. Bonds3

About 5-[(3,3,6-trimethyl-1H-2-benzofuran-5-yl)oxy]furan-2-carboxylic acid

5-[(3,3,6-trimethyl-1H-2-benzofuran-5-yl)oxy]furan-2-carboxylic acid (PubChem CID 22398219) has the molecular formula C16H16O5 and a molecular weight of 288.30 g/mol. Its IUPAC name is 5-[(3,3,6-trimethyl-1H-2-benzofuran-5-yl)oxy]furan-2-carboxylic acid.

Molecular Properties

Compound Name5-[(3,3,6-trimethyl-1H-2-benzofuran-5-yl)oxy]furan-2-carboxylic acid
PubChem CID22398219
Molecular FormulaC16H16O5
Molecular Weight288.30 g/mol
Exact Mass288.10
IUPAC Name5-[(3,3,6-trimethyl-1H-2-benzofuran-5-yl)oxy]furan-2-carboxylic acid
SMILESCc1cc2c(cc1Oc1ccc(C(=O)O)o1)C(C)(C)OC2
InChIInChI=1S/C16H16O5/c1-9-6-10-8-19-16(2,3)11(10)7-13(9)21-14-5-4-12(20-14)15(17)18/h4-7H,8H2,1-3H3,(H,17,18)
InChIKeyPFPXCZQEVCOCHL-UHFFFAOYSA-N
XLogP3.84
TPSA68.90 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.30
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[(3,3,6-trimethyl-1H-2-benzofuran-5-yl)oxy]furan-2-carboxylic acid?
The IUPAC name of 5-[(3,3,6-trimethyl-1H-2-benzofuran-5-yl)oxy]furan-2-carboxylic acid (CID 22398219) is 5-[(3,3,6-trimethyl-1H-2-benzofuran-5-yl)oxy]furan-2-carboxylic acid.
What is the SMILES notation for 5-[(3,3,6-trimethyl-1H-2-benzofuran-5-yl)oxy]furan-2-carboxylic acid?
The canonical SMILES for 5-[(3,3,6-trimethyl-1H-2-benzofuran-5-yl)oxy]furan-2-carboxylic acid is Cc1cc2c(cc1Oc1ccc(C(=O)O)o1)C(C)(C)OC2.
What is the InChIKey of 5-[(3,3,6-trimethyl-1H-2-benzofuran-5-yl)oxy]furan-2-carboxylic acid?
The InChIKey is PFPXCZQEVCOCHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16O5/c1-9-6-10-8-19-16(2,3)11(10)7-13(9)21-14-5-4-12(20-14)15(17)18/h4-7H,8H2,1-3H3,(H,17,18).
What are the key properties of 5-[(3,3,6-trimethyl-1H-2-benzofuran-5-yl)oxy]furan-2-carboxylic acid?
5-[(3,3,6-trimethyl-1H-2-benzofuran-5-yl)oxy]furan-2-carboxylic acid has a molecular weight of 288.30 g/mol, XLogP of 3.84, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3,3,6-trimethyl-1H-2-benzofuran-5-yl)oxy]furan-2-carboxylic acid is sourced from PubChem (CID 22398219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).