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

C17H14O4 — CID 15589404

IUPAC7-benzoyl-5-methyl-2,3-dihydro-1-benzofuran-3-carboxylic acid
SMILESCc1cc(C(=O)c2ccccc2)c2c(c1)C(C(=O)O)CO2
InChIInChI=1S/C17H14O4/c1-10-7-12-14(17(19)20)9-21-16(12)13(8-10)15(18)11-5-3-2-4-6-11/h2-8,14H,9H2,1H3,(H,19,20)
InChIKeyKGBINDANYXTSRN-UHFFFAOYSA-N
MW282.30 g/mol
LogP2.79
Rot. Bonds3

About 7-benzoyl-5-methyl-2,3-dihydro-1-benzofuran-3-carboxylic acid

7-benzoyl-5-methyl-2,3-dihydro-1-benzofuran-3-carboxylic acid (PubChem CID 15589404) has the molecular formula C17H14O4 and a molecular weight of 282.30 g/mol. Its IUPAC name is 7-benzoyl-5-methyl-2,3-dihydro-1-benzofuran-3-carboxylic acid.

Molecular Properties

Compound Name7-benzoyl-5-methyl-2,3-dihydro-1-benzofuran-3-carboxylic acid
PubChem CID15589404
Molecular FormulaC17H14O4
Molecular Weight282.30 g/mol
Exact Mass282.09
IUPAC Name7-benzoyl-5-methyl-2,3-dihydro-1-benzofuran-3-carboxylic acid
SMILESCc1cc(C(=O)c2ccccc2)c2c(c1)C(C(=O)O)CO2
InChIInChI=1S/C17H14O4/c1-10-7-12-14(17(19)20)9-21-16(12)13(8-10)15(18)11-5-3-2-4-6-11/h2-8,14H,9H2,1H3,(H,19,20)
InChIKeyKGBINDANYXTSRN-UHFFFAOYSA-N
XLogP2.79
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 ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(3S)-7-benzoyl-5-bromo-2,3-dihydro-1-benzofuran-3-carboxylic acid
CID 129361424
(7-benzoyl-5-methyl-2,3-dihydro-1-benzofuran-3-yl) hydrogen carbonate
CID 70468676
(2-amino-3,5-dimethylphenyl)-phenylmethanone
CID 70126178
7-benzoyl-3-methyl-2,3-dihydro-1-benzofuran-4-carboxylic acid
CID 173328533
(4-hydroxy-2,5-dimethylphenyl)-phenylmethanone
CID 19026877
[3-(2,5-dimethylbenzoyl)phenyl]-phenylmethanone
CID 90191697
(5-benzoyl-2,6-dimethyl-3-pyridinyl)-phenylmethanone
CID 827958
2-benzoyl-5-(4-methylbenzoyl)terephthalic acid
CID 23586512
4-benzoyl-6-(4-methylbenzoyl)benzene-1,3-dicarboxylic acid
CID 23586588
2-benzoyl-5-methylbenzamide
CID 69123799
(5-methyl-2-propan-2-ylphenyl)-phenylmethanone
CID 617254
2-benzoyl-N-(6-methyl-3,4-dihydro-2H-chromen-4-yl)benzamide
CID 108757445

Frequently Asked Questions

What is the IUPAC name of 7-benzoyl-5-methyl-2,3-dihydro-1-benzofuran-3-carboxylic acid?
The IUPAC name of 7-benzoyl-5-methyl-2,3-dihydro-1-benzofuran-3-carboxylic acid (CID 15589404) is 7-benzoyl-5-methyl-2,3-dihydro-1-benzofuran-3-carboxylic acid.
What is the SMILES notation for 7-benzoyl-5-methyl-2,3-dihydro-1-benzofuran-3-carboxylic acid?
The canonical SMILES for 7-benzoyl-5-methyl-2,3-dihydro-1-benzofuran-3-carboxylic acid is Cc1cc(C(=O)c2ccccc2)c2c(c1)C(C(=O)O)CO2.
What is the InChIKey of 7-benzoyl-5-methyl-2,3-dihydro-1-benzofuran-3-carboxylic acid?
The InChIKey is KGBINDANYXTSRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14O4/c1-10-7-12-14(17(19)20)9-21-16(12)13(8-10)15(18)11-5-3-2-4-6-11/h2-8,14H,9H2,1H3,(H,19,20).
What are the key properties of 7-benzoyl-5-methyl-2,3-dihydro-1-benzofuran-3-carboxylic acid?
7-benzoyl-5-methyl-2,3-dihydro-1-benzofuran-3-carboxylic acid has a molecular weight of 282.30 g/mol, XLogP of 2.79, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-benzoyl-5-methyl-2,3-dihydro-1-benzofuran-3-carboxylic acid is sourced from PubChem (CID 15589404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).