3-(2-carboxy-1-benzofuran-3-yl)-1-benzofuran-2-carboxylic acid

C18H10O6 — CID 164666500

IUPAC3-(2-carboxy-1-benzofuran-3-yl)-1-benzofuran-2-carboxylic acid
SMILESO=C(O)c1oc2ccccc2c1-c1c(C(=O)O)oc2ccccc12
InChIInChI=1S/C18H10O6/c19-17(20)15-13(9-5-1-3-7-11(9)23-15)14-10-6-2-4-8-12(10)24-16(14)18(21)22/h1-8H,(H,19,20)(H,21,22)
InChIKeyKSRKYIWSJHGVLK-UHFFFAOYSA-N
MW322.27 g/mol
LogP4.24
Rot. Bonds3

About 3-(2-carboxy-1-benzofuran-3-yl)-1-benzofuran-2-carboxylic acid

3-(2-carboxy-1-benzofuran-3-yl)-1-benzofuran-2-carboxylic acid (PubChem CID 164666500) has the molecular formula C18H10O6 and a molecular weight of 322.27 g/mol. Its IUPAC name is 3-(2-carboxy-1-benzofuran-3-yl)-1-benzofuran-2-carboxylic acid.

Molecular Properties

Compound Name3-(2-carboxy-1-benzofuran-3-yl)-1-benzofuran-2-carboxylic acid
PubChem CID164666500
Molecular FormulaC18H10O6
Molecular Weight322.27 g/mol
Exact Mass322.05
IUPAC Name3-(2-carboxy-1-benzofuran-3-yl)-1-benzofuran-2-carboxylic acid
SMILESO=C(O)c1oc2ccccc2c1-c1c(C(=O)O)oc2ccccc12
InChIInChI=1S/C18H10O6/c19-17(20)15-13(9-5-1-3-7-11(9)23-15)14-10-6-2-4-8-12(10)24-16(14)18(21)22/h1-8H,(H,19,20)(H,21,22)
InChIKeyKSRKYIWSJHGVLK-UHFFFAOYSA-N
XLogP4.24
TPSA100.88 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.27
LogP ≤ 54.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(2-carboxy-1-benzofuran-3-yl)-1-benzofuran-2-carboxylic acid?
The IUPAC name of 3-(2-carboxy-1-benzofuran-3-yl)-1-benzofuran-2-carboxylic acid (CID 164666500) is 3-(2-carboxy-1-benzofuran-3-yl)-1-benzofuran-2-carboxylic acid.
What is the SMILES notation for 3-(2-carboxy-1-benzofuran-3-yl)-1-benzofuran-2-carboxylic acid?
The canonical SMILES for 3-(2-carboxy-1-benzofuran-3-yl)-1-benzofuran-2-carboxylic acid is O=C(O)c1oc2ccccc2c1-c1c(C(=O)O)oc2ccccc12.
What is the InChIKey of 3-(2-carboxy-1-benzofuran-3-yl)-1-benzofuran-2-carboxylic acid?
The InChIKey is KSRKYIWSJHGVLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H10O6/c19-17(20)15-13(9-5-1-3-7-11(9)23-15)14-10-6-2-4-8-12(10)24-16(14)18(21)22/h1-8H,(H,19,20)(H,21,22).
What are the key properties of 3-(2-carboxy-1-benzofuran-3-yl)-1-benzofuran-2-carboxylic acid?
3-(2-carboxy-1-benzofuran-3-yl)-1-benzofuran-2-carboxylic acid has a molecular weight of 322.27 g/mol, XLogP of 4.24, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-carboxy-1-benzofuran-3-yl)-1-benzofuran-2-carboxylic acid is sourced from PubChem (CID 164666500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).