5-(4-hydroxy-1-oxoisochromen-6-yl)oxy-2-benzofuran-1,3-dione

C17H8O7 — CID 123238658

IUPAC5-(4-hydroxy-1-oxoisochromen-6-yl)oxy-2-benzofuran-1,3-dione
SMILESO=C1OC(=O)c2cc(Oc3ccc4c(=O)occ(O)c4c3)ccc21
InChIInChI=1S/C17H8O7/c18-14-7-22-15(19)10-3-1-8(5-12(10)14)23-9-2-4-11-13(6-9)17(21)24-16(11)20/h1-7,18H
InChIKeyQWLPROSTRWQYSV-UHFFFAOYSA-N
MW324.24 g/mol
LogP2.60
Rot. Bonds2

About 5-(4-hydroxy-1-oxoisochromen-6-yl)oxy-2-benzofuran-1,3-dione

5-(4-hydroxy-1-oxoisochromen-6-yl)oxy-2-benzofuran-1,3-dione (PubChem CID 123238658) has the molecular formula C17H8O7 and a molecular weight of 324.24 g/mol. Its IUPAC name is 5-(4-hydroxy-1-oxoisochromen-6-yl)oxy-2-benzofuran-1,3-dione.

Molecular Properties

Compound Name5-(4-hydroxy-1-oxoisochromen-6-yl)oxy-2-benzofuran-1,3-dione
PubChem CID123238658
Molecular FormulaC17H8O7
Molecular Weight324.24 g/mol
Exact Mass324.03
IUPAC Name5-(4-hydroxy-1-oxoisochromen-6-yl)oxy-2-benzofuran-1,3-dione
SMILESO=C1OC(=O)c2cc(Oc3ccc4c(=O)occ(O)c4c3)ccc21
InChIInChI=1S/C17H8O7/c18-14-7-22-15(19)10-3-1-8(5-12(10)14)23-9-2-4-11-13(6-9)17(21)24-16(11)20/h1-7,18H
InChIKeyQWLPROSTRWQYSV-UHFFFAOYSA-N
XLogP2.60
TPSA103.04 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.24
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

5-[4-[4-[(1,3-dioxo-2-benzofuran-5-yl)oxy]benzoyl]phenoxy]-2-benzofuran-1,3-dione
CID 10874832
5-[(1,3-dioxo-2-benzofuran-5-yl)oxy]benzene-1,3-dicarboxylic acid
CID 101232530
5-(2,6-dimethylphenoxy)-2-benzofuran-1,3-dione
CID 14617994
4-[3-[(1,3-dioxo-2-benzofuran-5-yl)oxy]phenoxy]benzoic acid
CID 142735073
5-[(1,3-dihydroxy-1,3-dihydro-2-benzofuran-5-yl)oxy]-2-benzofuran-1,3-dione
CID 145140801
5-[2-[5-[3-[2-(1,3-dioxo-2-benzofuran-5-yl)-2-oxoethyl]-4-hydroxyphenoxy]-2-hydroxyphenyl]acetyl]-2-benzofuran-1,3-dione
CID 158643367
5-[(3-oxo-1H-2-benzofuran-5-yl)oxy]-2-benzofuran-1,3-dione
CID 137409909
2-tert-butylphenol;5-(2-tert-butylphenoxy)-2-benzofuran-1,3-dione
CID 157494991
6,13-dioxatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone;5-[4-[2-[4-[(1,3-dioxo-2-benzofuran-5-yl)oxy]phenyl]propan-2-yl]phenoxy]-2-benzofuran-1,3-dione
CID 155092283
(1,3-dioxo-2-benzofuran-5-yl) formate
CID 58151859
5-[4-[2-(4-methylphenyl)propan-2-yl]phenoxy]-2-benzofuran-1,3-dione
CID 20688254
5-[4-[1-[4-[(1,3-dioxo-2-benzofuran-5-yl)oxy]phenyl]-2,2,2-trifluoro-1-phenylethyl]phenoxy]-2-benzofuran-1,3-dione
CID 102003983

Frequently Asked Questions

What is the IUPAC name of 5-(4-hydroxy-1-oxoisochromen-6-yl)oxy-2-benzofuran-1,3-dione?
The IUPAC name of 5-(4-hydroxy-1-oxoisochromen-6-yl)oxy-2-benzofuran-1,3-dione (CID 123238658) is 5-(4-hydroxy-1-oxoisochromen-6-yl)oxy-2-benzofuran-1,3-dione.
What is the SMILES notation for 5-(4-hydroxy-1-oxoisochromen-6-yl)oxy-2-benzofuran-1,3-dione?
The canonical SMILES for 5-(4-hydroxy-1-oxoisochromen-6-yl)oxy-2-benzofuran-1,3-dione is O=C1OC(=O)c2cc(Oc3ccc4c(=O)occ(O)c4c3)ccc21.
What is the InChIKey of 5-(4-hydroxy-1-oxoisochromen-6-yl)oxy-2-benzofuran-1,3-dione?
The InChIKey is QWLPROSTRWQYSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H8O7/c18-14-7-22-15(19)10-3-1-8(5-12(10)14)23-9-2-4-11-13(6-9)17(21)24-16(11)20/h1-7,18H.
What are the key properties of 5-(4-hydroxy-1-oxoisochromen-6-yl)oxy-2-benzofuran-1,3-dione?
5-(4-hydroxy-1-oxoisochromen-6-yl)oxy-2-benzofuran-1,3-dione has a molecular weight of 324.24 g/mol, XLogP of 2.60, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-hydroxy-1-oxoisochromen-6-yl)oxy-2-benzofuran-1,3-dione is sourced from PubChem (CID 123238658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).