3H-2-benzofuran-1-one;benzoic acid;ethane

C19H24O4 — CID 161259561

IUPAC3H-2-benzofuran-1-one;benzoic acid;ethane
SMILESCC.CC.O=C(O)c1ccccc1.O=C1OCc2ccccc21
InChIInChI=1S/C8H6O2.C7H6O2.2C2H6/c9-8-7-4-2-1-3-6(7)5-10-8;8-7(9)6-4-2-1-3-5-6;2*1-2/h1-4H,5H2;1-5H,(H,8,9);2*1-2H3
InChIKeyVCJIQSVVKVQTJI-UHFFFAOYSA-N
MW316.40 g/mol
LogP4.79
Rot. Bonds1

About 3H-2-benzofuran-1-one;benzoic acid;ethane

3H-2-benzofuran-1-one;benzoic acid;ethane (PubChem CID 161259561) has the molecular formula C19H24O4 and a molecular weight of 316.40 g/mol. Its IUPAC name is 3H-2-benzofuran-1-one;benzoic acid;ethane.

Molecular Properties

Compound Name3H-2-benzofuran-1-one;benzoic acid;ethane
PubChem CID161259561
Molecular FormulaC19H24O4
Molecular Weight316.40 g/mol
Exact Mass316.17
IUPAC Name3H-2-benzofuran-1-one;benzoic acid;ethane
SMILESCC.CC.O=C(O)c1ccccc1.O=C1OCc2ccccc21
InChIInChI=1S/C8H6O2.C7H6O2.2C2H6/c9-8-7-4-2-1-3-6(7)5-10-8;8-7(9)6-4-2-1-3-5-6;2*1-2/h1-4H,5H2;1-5H,(H,8,9);2*1-2H3
InChIKeyVCJIQSVVKVQTJI-UHFFFAOYSA-N
XLogP4.79
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.40
LogP ≤ 54.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3H-2-benzofuran-1-one;benzoic acid;ethane?
The IUPAC name of 3H-2-benzofuran-1-one;benzoic acid;ethane (CID 161259561) is 3H-2-benzofuran-1-one;benzoic acid;ethane.
What is the SMILES notation for 3H-2-benzofuran-1-one;benzoic acid;ethane?
The canonical SMILES for 3H-2-benzofuran-1-one;benzoic acid;ethane is CC.CC.O=C(O)c1ccccc1.O=C1OCc2ccccc21.
What is the InChIKey of 3H-2-benzofuran-1-one;benzoic acid;ethane?
The InChIKey is VCJIQSVVKVQTJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6O2.C7H6O2.2C2H6/c9-8-7-4-2-1-3-6(7)5-10-8;8-7(9)6-4-2-1-3-5-6;2*1-2/h1-4H,5H2;1-5H,(H,8,9);2*1-2H3.
What are the key properties of 3H-2-benzofuran-1-one;benzoic acid;ethane?
3H-2-benzofuran-1-one;benzoic acid;ethane has a molecular weight of 316.40 g/mol, XLogP of 4.79, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3H-2-benzofuran-1-one;benzoic acid;ethane is sourced from PubChem (CID 161259561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).