5-(1-benzofuran-2-yl)-2,3-dihydro-1-benzofuran-7-carboxylic acid

C17H12O4 — CID 69167751

IUPAC5-(1-benzofuran-2-yl)-2,3-dihydro-1-benzofuran-7-carboxylic acid
SMILESO=C(O)c1cc(-c2cc3ccccc3o2)cc2c1OCC2
InChIInChI=1S/C17H12O4/c18-17(19)13-8-12(7-11-5-6-20-16(11)13)15-9-10-3-1-2-4-14(10)21-15/h1-4,7-9H,5-6H2,(H,18,19)
InChIKeyHMTYFGXFXYIRAE-UHFFFAOYSA-N
MW280.28 g/mol
LogP3.73
Rot. Bonds2

About 5-(1-benzofuran-2-yl)-2,3-dihydro-1-benzofuran-7-carboxylic acid

5-(1-benzofuran-2-yl)-2,3-dihydro-1-benzofuran-7-carboxylic acid (PubChem CID 69167751) has the molecular formula C17H12O4 and a molecular weight of 280.28 g/mol. Its IUPAC name is 5-(1-benzofuran-2-yl)-2,3-dihydro-1-benzofuran-7-carboxylic acid.

Molecular Properties

Compound Name5-(1-benzofuran-2-yl)-2,3-dihydro-1-benzofuran-7-carboxylic acid
PubChem CID69167751
Molecular FormulaC17H12O4
Molecular Weight280.28 g/mol
Exact Mass280.07
IUPAC Name5-(1-benzofuran-2-yl)-2,3-dihydro-1-benzofuran-7-carboxylic acid
SMILESO=C(O)c1cc(-c2cc3ccccc3o2)cc2c1OCC2
InChIInChI=1S/C17H12O4/c18-17(19)13-8-12(7-11-5-6-20-16(11)13)15-9-10-3-1-2-4-14(10)21-15/h1-4,7-9H,5-6H2,(H,18,19)
InChIKeyHMTYFGXFXYIRAE-UHFFFAOYSA-N
XLogP3.73
TPSA59.67 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.28
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-(1-benzofuran-2-yl)-2,3-dihydro-1-benzofuran-7-carboxylic acid?
The IUPAC name of 5-(1-benzofuran-2-yl)-2,3-dihydro-1-benzofuran-7-carboxylic acid (CID 69167751) is 5-(1-benzofuran-2-yl)-2,3-dihydro-1-benzofuran-7-carboxylic acid.
What is the SMILES notation for 5-(1-benzofuran-2-yl)-2,3-dihydro-1-benzofuran-7-carboxylic acid?
The canonical SMILES for 5-(1-benzofuran-2-yl)-2,3-dihydro-1-benzofuran-7-carboxylic acid is O=C(O)c1cc(-c2cc3ccccc3o2)cc2c1OCC2.
What is the InChIKey of 5-(1-benzofuran-2-yl)-2,3-dihydro-1-benzofuran-7-carboxylic acid?
The InChIKey is HMTYFGXFXYIRAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12O4/c18-17(19)13-8-12(7-11-5-6-20-16(11)13)15-9-10-3-1-2-4-14(10)21-15/h1-4,7-9H,5-6H2,(H,18,19).
What are the key properties of 5-(1-benzofuran-2-yl)-2,3-dihydro-1-benzofuran-7-carboxylic acid?
5-(1-benzofuran-2-yl)-2,3-dihydro-1-benzofuran-7-carboxylic acid has a molecular weight of 280.28 g/mol, XLogP of 3.73, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1-benzofuran-2-yl)-2,3-dihydro-1-benzofuran-7-carboxylic acid is sourced from PubChem (CID 69167751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).