ethane;(4-hydroxyphenyl) 1,3-dioxo-2-benzofuran-5-carboxylate

C17H14O6 — CID 91132241

IUPACethane;(4-hydroxyphenyl) 1,3-dioxo-2-benzofuran-5-carboxylate
SMILESCC.O=C(Oc1ccc(O)cc1)c1ccc2c(c1)C(=O)OC2=O
InChIInChI=1S/C15H8O6.C2H6/c16-9-2-4-10(5-3-9)20-13(17)8-1-6-11-12(7-8)15(19)21-14(11)18;1-2/h1-7,16H;1-2H3
InChIKeyUOMUOEPHABQWLZ-UHFFFAOYSA-N
MW314.29 g/mol
LogP2.95
Rot. Bonds2

About ethane;(4-hydroxyphenyl) 1,3-dioxo-2-benzofuran-5-carboxylate

ethane;(4-hydroxyphenyl) 1,3-dioxo-2-benzofuran-5-carboxylate (PubChem CID 91132241) has the molecular formula C17H14O6 and a molecular weight of 314.29 g/mol. Its IUPAC name is ethane;(4-hydroxyphenyl) 1,3-dioxo-2-benzofuran-5-carboxylate.

Molecular Properties

Compound Nameethane;(4-hydroxyphenyl) 1,3-dioxo-2-benzofuran-5-carboxylate
PubChem CID91132241
Molecular FormulaC17H14O6
Molecular Weight314.29 g/mol
Exact Mass314.08
IUPAC Nameethane;(4-hydroxyphenyl) 1,3-dioxo-2-benzofuran-5-carboxylate
SMILESCC.O=C(Oc1ccc(O)cc1)c1ccc2c(c1)C(=O)OC2=O
InChIInChI=1S/C15H8O6.C2H6/c16-9-2-4-10(5-3-9)20-13(17)8-1-6-11-12(7-8)15(19)21-14(11)18;1-2/h1-7,16H;1-2H3
InChIKeyUOMUOEPHABQWLZ-UHFFFAOYSA-N
XLogP2.95
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.29
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[4-(1,3-dioxo-2-benzofuran-5-carbonyl)oxyphenyl] 3-methylidene-1-oxo-2-benzofuran-5-carboxylate
CID 89404579
[4-[1-(4-hydroxyphenyl)ethyl]phenyl] 1-methylidene-3-oxo-2-benzofuran-5-carboxylate
CID 142022090
[4-(4-formylphenoxy)carbonylphenyl] 1,3-dioxo-2-benzofuran-5-carboxylate
CID 140945683
[4-[(1E,4E)-5-[4-(1,3-dioxo-2-benzofuran-5-carbonyl)oxyphenyl]-3-oxopenta-1,4-dienyl]phenyl] 1,3-dioxo-2-benzofuran-5-carboxylate
CID 102479836
(1,3-dioxo-2-benzofuran-5-yl) 4-methylbenzoate
CID 54004932
[4-(1,3-dioxo-2-benzofuran-5-carbonyl)oxy-2,3,5,6-tetrafluorophenyl] 1,3-dioxo-2-benzofuran-5-carboxylate
CID 166171269
CID 174076604
CID 174076604
1,3-dioxo-2-benzofuran-5-carboxylic acid;phenyl 2-hydroxybenzoate
CID 87610326
[4-[4-(1,3-dioxo-2-benzofuran-5-carbonyl)oxy-2,3,5-trimethylphenyl]-2,3,6-trimethylphenyl] 1,3-dioxo-2-benzofuran-5-carboxylate
CID 58003181
[3-[2-(1,3-dioxo-2-benzofuran-5-yl)-2-oxoethyl]phenyl] 1,3-dioxo-2-benzofuran-5-carboxylate
CID 162505278
5-[2-(1,3-dioxo-2-benzofuran-5-yl)-2-oxoacetyl]-2-benzofuran-1,3-dione
CID 118399224
[4-(1,3-dioxo-2-benzofuran-5-carbonyl)oxycyclohexyl] 1,3-dioxo-2-benzofuran-5-carboxylate
CID 144631712

Frequently Asked Questions

What is the IUPAC name of ethane;(4-hydroxyphenyl) 1,3-dioxo-2-benzofuran-5-carboxylate?
The IUPAC name of ethane;(4-hydroxyphenyl) 1,3-dioxo-2-benzofuran-5-carboxylate (CID 91132241) is ethane;(4-hydroxyphenyl) 1,3-dioxo-2-benzofuran-5-carboxylate.
What is the SMILES notation for ethane;(4-hydroxyphenyl) 1,3-dioxo-2-benzofuran-5-carboxylate?
The canonical SMILES for ethane;(4-hydroxyphenyl) 1,3-dioxo-2-benzofuran-5-carboxylate is CC.O=C(Oc1ccc(O)cc1)c1ccc2c(c1)C(=O)OC2=O.
What is the InChIKey of ethane;(4-hydroxyphenyl) 1,3-dioxo-2-benzofuran-5-carboxylate?
The InChIKey is UOMUOEPHABQWLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H8O6.C2H6/c16-9-2-4-10(5-3-9)20-13(17)8-1-6-11-12(7-8)15(19)21-14(11)18;1-2/h1-7,16H;1-2H3.
What are the key properties of ethane;(4-hydroxyphenyl) 1,3-dioxo-2-benzofuran-5-carboxylate?
ethane;(4-hydroxyphenyl) 1,3-dioxo-2-benzofuran-5-carboxylate has a molecular weight of 314.29 g/mol, XLogP of 2.95, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;(4-hydroxyphenyl) 1,3-dioxo-2-benzofuran-5-carboxylate is sourced from PubChem (CID 91132241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).