benzene;benzene-1,3-diol;3H-2-benzofuran-1-one

C20H18O4 — CID 70600713

IUPACbenzene;benzene-1,3-diol;3H-2-benzofuran-1-one
SMILESO=C1OCc2ccccc21.Oc1cccc(O)c1.c1ccccc1
InChIInChI=1S/C8H6O2.C6H6O2.C6H6/c9-8-7-4-2-1-3-6(7)5-10-8;7-5-2-1-3-6(8)4-5;1-2-4-6-5-3-1/h1-4H,5H2;1-4,7-8H;1-6H
InChIKeyJGAPEIKKAQMGRB-UHFFFAOYSA-N
MW322.36 g/mol
LogP4.14
Rot. Bonds

About benzene;benzene-1,3-diol;3H-2-benzofuran-1-one

benzene;benzene-1,3-diol;3H-2-benzofuran-1-one (PubChem CID 70600713) has the molecular formula C20H18O4 and a molecular weight of 322.36 g/mol. Its IUPAC name is benzene;benzene-1,3-diol;3H-2-benzofuran-1-one.

Molecular Properties

Compound Namebenzene;benzene-1,3-diol;3H-2-benzofuran-1-one
PubChem CID70600713
Molecular FormulaC20H18O4
Molecular Weight322.36 g/mol
Exact Mass322.12
IUPAC Namebenzene;benzene-1,3-diol;3H-2-benzofuran-1-one
SMILESO=C1OCc2ccccc21.Oc1cccc(O)c1.c1ccccc1
InChIInChI=1S/C8H6O2.C6H6O2.C6H6/c9-8-7-4-2-1-3-6(7)5-10-8;7-5-2-1-3-6(8)4-5;1-2-4-6-5-3-1/h1-4H,5H2;1-4,7-8H;1-6H
InChIKeyJGAPEIKKAQMGRB-UHFFFAOYSA-N
XLogP4.14
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.36
LogP ≤ 54.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

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CID 138984815
3-bromo-7H-benzo[d][2]benzoxepin-5-one
CID 148954323
3H-2-benzofuran-1-one;5-methyl-3-oxohexanoic acid
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benzene-1,3-diol;phenol
CID 23218590
5-ethenyl-2-benzofuran-1,3-dione;6-ethenyl-3H-2-benzofuran-1-one;3-ethenylphenol
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Frequently Asked Questions

What is the IUPAC name of benzene;benzene-1,3-diol;3H-2-benzofuran-1-one?
The IUPAC name of benzene;benzene-1,3-diol;3H-2-benzofuran-1-one (CID 70600713) is benzene;benzene-1,3-diol;3H-2-benzofuran-1-one.
What is the SMILES notation for benzene;benzene-1,3-diol;3H-2-benzofuran-1-one?
The canonical SMILES for benzene;benzene-1,3-diol;3H-2-benzofuran-1-one is O=C1OCc2ccccc21.Oc1cccc(O)c1.c1ccccc1.
What is the InChIKey of benzene;benzene-1,3-diol;3H-2-benzofuran-1-one?
The InChIKey is JGAPEIKKAQMGRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6O2.C6H6O2.C6H6/c9-8-7-4-2-1-3-6(7)5-10-8;7-5-2-1-3-6(8)4-5;1-2-4-6-5-3-1/h1-4H,5H2;1-4,7-8H;1-6H.
What are the key properties of benzene;benzene-1,3-diol;3H-2-benzofuran-1-one?
benzene;benzene-1,3-diol;3H-2-benzofuran-1-one has a molecular weight of 322.36 g/mol, XLogP of 4.14, 0 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzene;benzene-1,3-diol;3H-2-benzofuran-1-one is sourced from PubChem (CID 70600713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).