4-benzoyl-3-methyl-2,3-dihydro-1-benzofuran-5-carboxylic acid

C17H14O4 — CID 19368233

IUPAC4-benzoyl-3-methyl-2,3-dihydro-1-benzofuran-5-carboxylic acid
SMILESCC1COc2ccc(C(=O)O)c(C(=O)c3ccccc3)c21
InChIInChI=1S/C17H14O4/c1-10-9-21-13-8-7-12(17(19)20)15(14(10)13)16(18)11-5-3-2-4-6-11/h2-8,10H,9H2,1H3,(H,19,20)
InChIKeyGNCNQGKZILIHHJ-UHFFFAOYSA-N
MW282.30 g/mol
LogP3.11
Rot. Bonds3

About 4-benzoyl-3-methyl-2,3-dihydro-1-benzofuran-5-carboxylic acid

4-benzoyl-3-methyl-2,3-dihydro-1-benzofuran-5-carboxylic acid (PubChem CID 19368233) has the molecular formula C17H14O4 and a molecular weight of 282.30 g/mol. Its IUPAC name is 4-benzoyl-3-methyl-2,3-dihydro-1-benzofuran-5-carboxylic acid.

Molecular Properties

Compound Name4-benzoyl-3-methyl-2,3-dihydro-1-benzofuran-5-carboxylic acid
PubChem CID19368233
Molecular FormulaC17H14O4
Molecular Weight282.30 g/mol
Exact Mass282.09
IUPAC Name4-benzoyl-3-methyl-2,3-dihydro-1-benzofuran-5-carboxylic acid
SMILESCC1COc2ccc(C(=O)O)c(C(=O)c3ccccc3)c21
InChIInChI=1S/C17H14O4/c1-10-9-21-13-8-7-12(17(19)20)15(14(10)13)16(18)11-5-3-2-4-6-11/h2-8,10H,9H2,1H3,(H,19,20)
InChIKeyGNCNQGKZILIHHJ-UHFFFAOYSA-N
XLogP3.11
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.30
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

7-benzoyl-3-methyl-2,3-dihydro-1-benzofuran-4-carboxylic acid
CID 173328533
3,4-dibenzoylphthalic acid
CID 22269446
7-methoxy-3-methyl-2,3-dihydro-1-benzofuran-4-carboxylic acid
CID 22733997
4-hydroxy-5-methyl-3,4-dihydro-2H-chromene-6-carboxylic acid
CID 170900351
5-benzoylbenzene-1,2,3,4-tetracarboxylic acid
CID 19877064
sodium;5-benzoylbenzene-1,2,3,4-tetracarboxylic acid;hydride
CID 173228711
(2-benzoyl-3,4-diethylphenyl)-phenylmethanone
CID 175879744
5-(2,3-dihydro-1,4-benzodioxin-3-ylmethylcarbamoyl)-2-ethylfuran-3-carboxylic acid
CID 120820643
diphenylmethanone;ethane
CID 158014879
benzene-1,2,3,4-tetracarboxylic acid;titanium
CID 162026487
2-benzoylbenzoic acid;hydrofluoride
CID 70485904
2-(3-methyl-2,3-dihydro-1-benzofuran-5-yl)acetic acid
CID 117203462

Frequently Asked Questions

What is the IUPAC name of 4-benzoyl-3-methyl-2,3-dihydro-1-benzofuran-5-carboxylic acid?
The IUPAC name of 4-benzoyl-3-methyl-2,3-dihydro-1-benzofuran-5-carboxylic acid (CID 19368233) is 4-benzoyl-3-methyl-2,3-dihydro-1-benzofuran-5-carboxylic acid.
What is the SMILES notation for 4-benzoyl-3-methyl-2,3-dihydro-1-benzofuran-5-carboxylic acid?
The canonical SMILES for 4-benzoyl-3-methyl-2,3-dihydro-1-benzofuran-5-carboxylic acid is CC1COc2ccc(C(=O)O)c(C(=O)c3ccccc3)c21.
What is the InChIKey of 4-benzoyl-3-methyl-2,3-dihydro-1-benzofuran-5-carboxylic acid?
The InChIKey is GNCNQGKZILIHHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14O4/c1-10-9-21-13-8-7-12(17(19)20)15(14(10)13)16(18)11-5-3-2-4-6-11/h2-8,10H,9H2,1H3,(H,19,20).
What are the key properties of 4-benzoyl-3-methyl-2,3-dihydro-1-benzofuran-5-carboxylic acid?
4-benzoyl-3-methyl-2,3-dihydro-1-benzofuran-5-carboxylic acid has a molecular weight of 282.30 g/mol, XLogP of 3.11, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzoyl-3-methyl-2,3-dihydro-1-benzofuran-5-carboxylic acid is sourced from PubChem (CID 19368233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).