5-(5,7-dimethyl-2-oxo-3H-1-benzofuran-3-yl)benzene-1,3-dicarboxylic acid

C18H14O6 — CID 59137788

IUPAC5-(5,7-dimethyl-2-oxo-3H-1-benzofuran-3-yl)benzene-1,3-dicarboxylic acid
SMILESCc1cc(C)c2c(c1)C(c1cc(C(=O)O)cc(C(=O)O)c1)C(=O)O2
InChIInChI=1S/C18H14O6/c1-8-3-9(2)15-13(4-8)14(18(23)24-15)10-5-11(16(19)20)7-12(6-10)17(21)22/h3-7,14H,1-2H3,(H,19,20)(H,21,22)
InChIKeyRNWNMJZXTKWSRP-UHFFFAOYSA-N
MW326.30 g/mol
LogP2.75
Rot. Bonds3

About 5-(5,7-dimethyl-2-oxo-3H-1-benzofuran-3-yl)benzene-1,3-dicarboxylic acid

5-(5,7-dimethyl-2-oxo-3H-1-benzofuran-3-yl)benzene-1,3-dicarboxylic acid (PubChem CID 59137788) has the molecular formula C18H14O6 and a molecular weight of 326.30 g/mol. Its IUPAC name is 5-(5,7-dimethyl-2-oxo-3H-1-benzofuran-3-yl)benzene-1,3-dicarboxylic acid.

Molecular Properties

Compound Name5-(5,7-dimethyl-2-oxo-3H-1-benzofuran-3-yl)benzene-1,3-dicarboxylic acid
PubChem CID59137788
Molecular FormulaC18H14O6
Molecular Weight326.30 g/mol
Exact Mass326.08
IUPAC Name5-(5,7-dimethyl-2-oxo-3H-1-benzofuran-3-yl)benzene-1,3-dicarboxylic acid
SMILESCc1cc(C)c2c(c1)C(c1cc(C(=O)O)cc(C(=O)O)c1)C(=O)O2
InChIInChI=1S/C18H14O6/c1-8-3-9(2)15-13(4-8)14(18(23)24-15)10-5-11(16(19)20)7-12(6-10)17(21)22/h3-7,14H,1-2H3,(H,19,20)(H,21,22)
InChIKeyRNWNMJZXTKWSRP-UHFFFAOYSA-N
XLogP2.75
TPSA100.90 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.30
LogP ≤ 52.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

[2-(5,7-dimethyl-2-oxo-3H-1-benzofuran-3-yl)-4,6-dimethylphenyl] acetate
CID 21344693
7-[(2-hydroxy-3,5-dimethylphenyl)methyl]-5-methyl-3-phenyl-3H-1-benzofuran-2-one
CID 58982777
7-methyl-5-(2-methylbutan-2-yl)-3-phenyl-3H-1-benzofuran-2-one
CID 21133225
butane;5,7-ditert-butyl-3-(3,5-dimethylphenyl)-3H-1-benzofuran-2-one
CID 174782396
3-[2,5-bis(ethenyl)phenyl]-5,7-dimethyl-3H-1-benzofuran-2-one
CID 59137742
3-[2,5-bis(2-hydroxyethoxy)phenyl]-5,7-dimethyl-3H-1-benzofuran-2-one
CID 59137781
6,8-dimethyl-2-oxo-3,4-dihydrochromene-3-carboxylic acid
CID 24972839
3-(3,5-dimethylphenyl)-5,7-bis(2-methylpropyl)-3H-1-benzofuran-2-one
CID 174721309
[2-tert-butyl-6-(7-tert-butyl-5-methyl-2-oxo-3H-1-benzofuran-3-yl)-4-methylphenyl] prop-2-enoate
CID 141100769
(3S)-5-methyl-3-phenyl-3H-1-benzofuran-2-one
CID 830700
5-methylbenzene-1,3-dicarboxylic acid;sulfuryl dichloride
CID 88750516
methanamine;5-methylbenzene-1,3-dicarboxylic acid;naphthalene
CID 174704003

Frequently Asked Questions

What is the IUPAC name of 5-(5,7-dimethyl-2-oxo-3H-1-benzofuran-3-yl)benzene-1,3-dicarboxylic acid?
The IUPAC name of 5-(5,7-dimethyl-2-oxo-3H-1-benzofuran-3-yl)benzene-1,3-dicarboxylic acid (CID 59137788) is 5-(5,7-dimethyl-2-oxo-3H-1-benzofuran-3-yl)benzene-1,3-dicarboxylic acid.
What is the SMILES notation for 5-(5,7-dimethyl-2-oxo-3H-1-benzofuran-3-yl)benzene-1,3-dicarboxylic acid?
The canonical SMILES for 5-(5,7-dimethyl-2-oxo-3H-1-benzofuran-3-yl)benzene-1,3-dicarboxylic acid is Cc1cc(C)c2c(c1)C(c1cc(C(=O)O)cc(C(=O)O)c1)C(=O)O2.
What is the InChIKey of 5-(5,7-dimethyl-2-oxo-3H-1-benzofuran-3-yl)benzene-1,3-dicarboxylic acid?
The InChIKey is RNWNMJZXTKWSRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14O6/c1-8-3-9(2)15-13(4-8)14(18(23)24-15)10-5-11(16(19)20)7-12(6-10)17(21)22/h3-7,14H,1-2H3,(H,19,20)(H,21,22).
What are the key properties of 5-(5,7-dimethyl-2-oxo-3H-1-benzofuran-3-yl)benzene-1,3-dicarboxylic acid?
5-(5,7-dimethyl-2-oxo-3H-1-benzofuran-3-yl)benzene-1,3-dicarboxylic acid has a molecular weight of 326.30 g/mol, XLogP of 2.75, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(5,7-dimethyl-2-oxo-3H-1-benzofuran-3-yl)benzene-1,3-dicarboxylic acid is sourced from PubChem (CID 59137788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).