3-(4-methyl-1-benzofuran-2-carbonyl)oxycarbonylbenzoic acid

C18H12O6 — CID 174568181

IUPAC3-(4-methyl-1-benzofuran-2-carbonyl)oxycarbonylbenzoic acid
SMILESCc1cccc2oc(C(=O)OC(=O)c3cccc(C(=O)O)c3)cc12
InChIInChI=1S/C18H12O6/c1-10-4-2-7-14-13(10)9-15(23-14)18(22)24-17(21)12-6-3-5-11(8-12)16(19)20/h2-9H,1H3,(H,19,20)
InChIKeyZUPUQZNGLMISCE-UHFFFAOYSA-N
MW324.29 g/mol
LogP3.44
Rot. Bonds3

About 3-(4-methyl-1-benzofuran-2-carbonyl)oxycarbonylbenzoic acid

3-(4-methyl-1-benzofuran-2-carbonyl)oxycarbonylbenzoic acid (PubChem CID 174568181) has the molecular formula C18H12O6 and a molecular weight of 324.29 g/mol. Its IUPAC name is 3-(4-methyl-1-benzofuran-2-carbonyl)oxycarbonylbenzoic acid.

Molecular Properties

Compound Name3-(4-methyl-1-benzofuran-2-carbonyl)oxycarbonylbenzoic acid
PubChem CID174568181
Molecular FormulaC18H12O6
Molecular Weight324.29 g/mol
Exact Mass324.06
IUPAC Name3-(4-methyl-1-benzofuran-2-carbonyl)oxycarbonylbenzoic acid
SMILESCc1cccc2oc(C(=O)OC(=O)c3cccc(C(=O)O)c3)cc12
InChIInChI=1S/C18H12O6/c1-10-4-2-7-14-13(10)9-15(23-14)18(22)24-17(21)12-6-3-5-11(8-12)16(19)20/h2-9H,1H3,(H,19,20)
InChIKeyZUPUQZNGLMISCE-UHFFFAOYSA-N
XLogP3.44
TPSA93.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.29
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(4-methyl-1-benzofuran-2-carbonyl)oxycarbonylbenzoic acid?
The IUPAC name of 3-(4-methyl-1-benzofuran-2-carbonyl)oxycarbonylbenzoic acid (CID 174568181) is 3-(4-methyl-1-benzofuran-2-carbonyl)oxycarbonylbenzoic acid.
What is the SMILES notation for 3-(4-methyl-1-benzofuran-2-carbonyl)oxycarbonylbenzoic acid?
The canonical SMILES for 3-(4-methyl-1-benzofuran-2-carbonyl)oxycarbonylbenzoic acid is Cc1cccc2oc(C(=O)OC(=O)c3cccc(C(=O)O)c3)cc12.
What is the InChIKey of 3-(4-methyl-1-benzofuran-2-carbonyl)oxycarbonylbenzoic acid?
The InChIKey is ZUPUQZNGLMISCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12O6/c1-10-4-2-7-14-13(10)9-15(23-14)18(22)24-17(21)12-6-3-5-11(8-12)16(19)20/h2-9H,1H3,(H,19,20).
What are the key properties of 3-(4-methyl-1-benzofuran-2-carbonyl)oxycarbonylbenzoic acid?
3-(4-methyl-1-benzofuran-2-carbonyl)oxycarbonylbenzoic acid has a molecular weight of 324.29 g/mol, XLogP of 3.44, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methyl-1-benzofuran-2-carbonyl)oxycarbonylbenzoic acid is sourced from PubChem (CID 174568181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).