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

C17H14O4 — CID 173328533

IUPAC7-benzoyl-3-methyl-2,3-dihydro-1-benzofuran-4-carboxylic acid
SMILESCC1COc2c(C(=O)c3ccccc3)ccc(C(=O)O)c21
InChIInChI=1S/C17H14O4/c1-10-9-21-16-13(8-7-12(14(10)16)17(19)20)15(18)11-5-3-2-4-6-11/h2-8,10H,9H2,1H3,(H,19,20)
InChIKeyKKJQBUWQUJZAMU-UHFFFAOYSA-N
MW282.30 g/mol
LogP3.11
Rot. Bonds3

About 7-benzoyl-3-methyl-2,3-dihydro-1-benzofuran-4-carboxylic acid

7-benzoyl-3-methyl-2,3-dihydro-1-benzofuran-4-carboxylic acid (PubChem CID 173328533) has the molecular formula C17H14O4 and a molecular weight of 282.30 g/mol. Its IUPAC name is 7-benzoyl-3-methyl-2,3-dihydro-1-benzofuran-4-carboxylic acid.

Molecular Properties

Compound Name7-benzoyl-3-methyl-2,3-dihydro-1-benzofuran-4-carboxylic acid
PubChem CID173328533
Molecular FormulaC17H14O4
Molecular Weight282.30 g/mol
Exact Mass282.09
IUPAC Name7-benzoyl-3-methyl-2,3-dihydro-1-benzofuran-4-carboxylic acid
SMILESCC1COc2c(C(=O)c3ccccc3)ccc(C(=O)O)c21
InChIInChI=1S/C17H14O4/c1-10-9-21-16-13(8-7-12(14(10)16)17(19)20)15(18)11-5-3-2-4-6-11/h2-8,10H,9H2,1H3,(H,19,20)
InChIKeyKKJQBUWQUJZAMU-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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Frequently Asked Questions

What is the IUPAC name of 7-benzoyl-3-methyl-2,3-dihydro-1-benzofuran-4-carboxylic acid?
The IUPAC name of 7-benzoyl-3-methyl-2,3-dihydro-1-benzofuran-4-carboxylic acid (CID 173328533) is 7-benzoyl-3-methyl-2,3-dihydro-1-benzofuran-4-carboxylic acid.
What is the SMILES notation for 7-benzoyl-3-methyl-2,3-dihydro-1-benzofuran-4-carboxylic acid?
The canonical SMILES for 7-benzoyl-3-methyl-2,3-dihydro-1-benzofuran-4-carboxylic acid is CC1COc2c(C(=O)c3ccccc3)ccc(C(=O)O)c21.
What is the InChIKey of 7-benzoyl-3-methyl-2,3-dihydro-1-benzofuran-4-carboxylic acid?
The InChIKey is KKJQBUWQUJZAMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14O4/c1-10-9-21-16-13(8-7-12(14(10)16)17(19)20)15(18)11-5-3-2-4-6-11/h2-8,10H,9H2,1H3,(H,19,20).
What are the key properties of 7-benzoyl-3-methyl-2,3-dihydro-1-benzofuran-4-carboxylic acid?
7-benzoyl-3-methyl-2,3-dihydro-1-benzofuran-4-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 7-benzoyl-3-methyl-2,3-dihydro-1-benzofuran-4-carboxylic acid is sourced from PubChem (CID 173328533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).