7-(3,4-dimethoxyphenyl)-4-hydroxy-5-(hydroxymethyl)-1-benzofuran-6-carboxylic acid

C18H16O7 — CID 19807365

IUPAC7-(3,4-dimethoxyphenyl)-4-hydroxy-5-(hydroxymethyl)-1-benzofuran-6-carboxylic acid
SMILESCOc1ccc(-c2c(C(=O)O)c(CO)c(O)c3ccoc23)cc1OC
InChIInChI=1S/C18H16O7/c1-23-12-4-3-9(7-13(12)24-2)14-15(18(21)22)11(8-19)16(20)10-5-6-25-17(10)14/h3-7,19-20H,8H2,1-2H3,(H,21,22)
InChIKeyNQWWIBBCTKOGTK-UHFFFAOYSA-N
MW344.32 g/mol
LogP3.01
Rot. Bonds5

About 7-(3,4-dimethoxyphenyl)-4-hydroxy-5-(hydroxymethyl)-1-benzofuran-6-carboxylic acid

7-(3,4-dimethoxyphenyl)-4-hydroxy-5-(hydroxymethyl)-1-benzofuran-6-carboxylic acid (PubChem CID 19807365) has the molecular formula C18H16O7 and a molecular weight of 344.32 g/mol. Its IUPAC name is 7-(3,4-dimethoxyphenyl)-4-hydroxy-5-(hydroxymethyl)-1-benzofuran-6-carboxylic acid.

Molecular Properties

Compound Name7-(3,4-dimethoxyphenyl)-4-hydroxy-5-(hydroxymethyl)-1-benzofuran-6-carboxylic acid
PubChem CID19807365
Molecular FormulaC18H16O7
Molecular Weight344.32 g/mol
Exact Mass344.09
IUPAC Name7-(3,4-dimethoxyphenyl)-4-hydroxy-5-(hydroxymethyl)-1-benzofuran-6-carboxylic acid
SMILESCOc1ccc(-c2c(C(=O)O)c(CO)c(O)c3ccoc23)cc1OC
InChIInChI=1S/C18H16O7/c1-23-12-4-3-9(7-13(12)24-2)14-15(18(21)22)11(8-19)16(20)10-5-6-25-17(10)14/h3-7,19-20H,8H2,1-2H3,(H,21,22)
InChIKeyNQWWIBBCTKOGTK-UHFFFAOYSA-N
XLogP3.01
TPSA109.36 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.32
LogP ≤ 53.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 7-(3,4-dimethoxyphenyl)-4-hydroxy-5-(hydroxymethyl)-1-benzofuran-6-carboxylic acid?
The IUPAC name of 7-(3,4-dimethoxyphenyl)-4-hydroxy-5-(hydroxymethyl)-1-benzofuran-6-carboxylic acid (CID 19807365) is 7-(3,4-dimethoxyphenyl)-4-hydroxy-5-(hydroxymethyl)-1-benzofuran-6-carboxylic acid.
What is the SMILES notation for 7-(3,4-dimethoxyphenyl)-4-hydroxy-5-(hydroxymethyl)-1-benzofuran-6-carboxylic acid?
The canonical SMILES for 7-(3,4-dimethoxyphenyl)-4-hydroxy-5-(hydroxymethyl)-1-benzofuran-6-carboxylic acid is COc1ccc(-c2c(C(=O)O)c(CO)c(O)c3ccoc23)cc1OC.
What is the InChIKey of 7-(3,4-dimethoxyphenyl)-4-hydroxy-5-(hydroxymethyl)-1-benzofuran-6-carboxylic acid?
The InChIKey is NQWWIBBCTKOGTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16O7/c1-23-12-4-3-9(7-13(12)24-2)14-15(18(21)22)11(8-19)16(20)10-5-6-25-17(10)14/h3-7,19-20H,8H2,1-2H3,(H,21,22).
What are the key properties of 7-(3,4-dimethoxyphenyl)-4-hydroxy-5-(hydroxymethyl)-1-benzofuran-6-carboxylic acid?
7-(3,4-dimethoxyphenyl)-4-hydroxy-5-(hydroxymethyl)-1-benzofuran-6-carboxylic acid has a molecular weight of 344.32 g/mol, XLogP of 3.01, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(3,4-dimethoxyphenyl)-4-hydroxy-5-(hydroxymethyl)-1-benzofuran-6-carboxylic acid is sourced from PubChem (CID 19807365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).