3-[2-(2,4-dihydroxyphenyl)-2-oxoethyl]-4,7-dimethoxy-3H-2-benzofuran-1-one

C18H16O7 — CID 171977297

IUPAC3-[2-(2,4-dihydroxyphenyl)-2-oxoethyl]-4,7-dimethoxy-3H-2-benzofuran-1-one
SMILESCOc1ccc(OC)c2c1C(=O)OC2CC(=O)c1ccc(O)cc1O
InChIInChI=1S/C18H16O7/c1-23-13-5-6-14(24-2)17-16(13)15(25-18(17)22)8-12(21)10-4-3-9(19)7-11(10)20/h3-7,15,19-20H,8H2,1-2H3
InChIKeyQIXTZXXHHUYBJE-UHFFFAOYSA-N
MW344.32 g/mol
LogP2.60
Rot. Bonds5

About 3-[2-(2,4-dihydroxyphenyl)-2-oxoethyl]-4,7-dimethoxy-3H-2-benzofuran-1-one

3-[2-(2,4-dihydroxyphenyl)-2-oxoethyl]-4,7-dimethoxy-3H-2-benzofuran-1-one (PubChem CID 171977297) has the molecular formula C18H16O7 and a molecular weight of 344.32 g/mol. Its IUPAC name is 3-[2-(2,4-dihydroxyphenyl)-2-oxoethyl]-4,7-dimethoxy-3H-2-benzofuran-1-one.

Molecular Properties

Compound Name3-[2-(2,4-dihydroxyphenyl)-2-oxoethyl]-4,7-dimethoxy-3H-2-benzofuran-1-one
PubChem CID171977297
Molecular FormulaC18H16O7
Molecular Weight344.32 g/mol
Exact Mass344.09
IUPAC Name3-[2-(2,4-dihydroxyphenyl)-2-oxoethyl]-4,7-dimethoxy-3H-2-benzofuran-1-one
SMILESCOc1ccc(OC)c2c1C(=O)OC2CC(=O)c1ccc(O)cc1O
InChIInChI=1S/C18H16O7/c1-23-13-5-6-14(24-2)17-16(13)15(25-18(17)22)8-12(21)10-4-3-9(19)7-11(10)20/h3-7,15,19-20H,8H2,1-2H3
InChIKeyQIXTZXXHHUYBJE-UHFFFAOYSA-N
XLogP2.60
TPSA102.29 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.32
LogP ≤ 52.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(2,4-dihydroxyphenyl)-2-oxoethyl]-4,7-dimethoxy-3H-2-benzofuran-1-one?
The IUPAC name of 3-[2-(2,4-dihydroxyphenyl)-2-oxoethyl]-4,7-dimethoxy-3H-2-benzofuran-1-one (CID 171977297) is 3-[2-(2,4-dihydroxyphenyl)-2-oxoethyl]-4,7-dimethoxy-3H-2-benzofuran-1-one.
What is the SMILES notation for 3-[2-(2,4-dihydroxyphenyl)-2-oxoethyl]-4,7-dimethoxy-3H-2-benzofuran-1-one?
The canonical SMILES for 3-[2-(2,4-dihydroxyphenyl)-2-oxoethyl]-4,7-dimethoxy-3H-2-benzofuran-1-one is COc1ccc(OC)c2c1C(=O)OC2CC(=O)c1ccc(O)cc1O.
What is the InChIKey of 3-[2-(2,4-dihydroxyphenyl)-2-oxoethyl]-4,7-dimethoxy-3H-2-benzofuran-1-one?
The InChIKey is QIXTZXXHHUYBJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16O7/c1-23-13-5-6-14(24-2)17-16(13)15(25-18(17)22)8-12(21)10-4-3-9(19)7-11(10)20/h3-7,15,19-20H,8H2,1-2H3.
What are the key properties of 3-[2-(2,4-dihydroxyphenyl)-2-oxoethyl]-4,7-dimethoxy-3H-2-benzofuran-1-one?
3-[2-(2,4-dihydroxyphenyl)-2-oxoethyl]-4,7-dimethoxy-3H-2-benzofuran-1-one has a molecular weight of 344.32 g/mol, XLogP of 2.60, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2,4-dihydroxyphenyl)-2-oxoethyl]-4,7-dimethoxy-3H-2-benzofuran-1-one is sourced from PubChem (CID 171977297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).