4-oxo-2-(trifluoromethyl)-2,3-dihydrochromene-3-carboxylic acid

C11H7F3O4 — CID 54301153

IUPAC4-oxo-2-(trifluoromethyl)-2,3-dihydrochromene-3-carboxylic acid
SMILESO=C(O)C1C(=O)c2ccccc2OC1C(F)(F)F
InChIInChI=1S/C11H7F3O4/c12-11(13,14)9-7(10(16)17)8(15)5-3-1-2-4-6(5)18-9/h1-4,7,9H,(H,16,17)
InChIKeySEGXXQIINFCODQ-UHFFFAOYSA-N
MW260.17 g/mol
LogP1.89
Rot. Bonds1

About 4-oxo-2-(trifluoromethyl)-2,3-dihydrochromene-3-carboxylic acid

4-oxo-2-(trifluoromethyl)-2,3-dihydrochromene-3-carboxylic acid (PubChem CID 54301153) has the molecular formula C11H7F3O4 and a molecular weight of 260.17 g/mol. Its IUPAC name is 4-oxo-2-(trifluoromethyl)-2,3-dihydrochromene-3-carboxylic acid.

Molecular Properties

Compound Name4-oxo-2-(trifluoromethyl)-2,3-dihydrochromene-3-carboxylic acid
PubChem CID54301153
Molecular FormulaC11H7F3O4
Molecular Weight260.17 g/mol
Exact Mass260.03
IUPAC Name4-oxo-2-(trifluoromethyl)-2,3-dihydrochromene-3-carboxylic acid
SMILESO=C(O)C1C(=O)c2ccccc2OC1C(F)(F)F
InChIInChI=1S/C11H7F3O4/c12-11(13,14)9-7(10(16)17)8(15)5-3-1-2-4-6(5)18-9/h1-4,7,9H,(H,16,17)
InChIKeySEGXXQIINFCODQ-UHFFFAOYSA-N
XLogP1.89
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.17
LogP ≤ 51.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-benzoyl-2-methyl-2,3-dihydrochromen-4-one
CID 3420665
3-(2-hydroxyacetyl)-2-phenyl-2,3-dihydrochromen-4-one
CID 174476724
methyl 2-methyl-4-oxo-2,3-dihydrochromene-3-carboxylate
CID 14887955
2-[(3-oxo-1-benzofuran-2-yl)amino]acetic acid
CID 162972312
3-oxo-N-phenyl-1-benzofuran-2-carboxamide
CID 14294430
4-oxo-2,3-dihydrochromene-3-carboxylic acid
CID 68674763
(2S,3R)-2,3-bis(hydroxymethyl)-2,3-dihydrochromen-4-one;ethane
CID 90988850
(2R,3R)-2-hydroxy-3-methyl-2,3-dihydrochromen-4-one
CID 7177147
(2R,3R)-3-methyl-2-phenyl-2,3-dihydrochromen-4-one
CID 12753183
dimethyl 7-oxo-1a,7a-dihydrocyclopropa[b]chromene-1,1-dicarboxylate
CID 11076676
[(6S)-6-methyl-6-[(3-oxo-1-benzofuran-2-yl)methyl]cyclohexen-1-yl] trifluoromethanesulfonate
CID 177389704
(2R,3S)-2-ethenyl-3-phenyl-2,3-dihydrochromen-4-one
CID 15043727

Frequently Asked Questions

What is the IUPAC name of 4-oxo-2-(trifluoromethyl)-2,3-dihydrochromene-3-carboxylic acid?
The IUPAC name of 4-oxo-2-(trifluoromethyl)-2,3-dihydrochromene-3-carboxylic acid (CID 54301153) is 4-oxo-2-(trifluoromethyl)-2,3-dihydrochromene-3-carboxylic acid.
What is the SMILES notation for 4-oxo-2-(trifluoromethyl)-2,3-dihydrochromene-3-carboxylic acid?
The canonical SMILES for 4-oxo-2-(trifluoromethyl)-2,3-dihydrochromene-3-carboxylic acid is O=C(O)C1C(=O)c2ccccc2OC1C(F)(F)F.
What is the InChIKey of 4-oxo-2-(trifluoromethyl)-2,3-dihydrochromene-3-carboxylic acid?
The InChIKey is SEGXXQIINFCODQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7F3O4/c12-11(13,14)9-7(10(16)17)8(15)5-3-1-2-4-6(5)18-9/h1-4,7,9H,(H,16,17).
What are the key properties of 4-oxo-2-(trifluoromethyl)-2,3-dihydrochromene-3-carboxylic acid?
4-oxo-2-(trifluoromethyl)-2,3-dihydrochromene-3-carboxylic acid has a molecular weight of 260.17 g/mol, XLogP of 1.89, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-oxo-2-(trifluoromethyl)-2,3-dihydrochromene-3-carboxylic acid is sourced from PubChem (CID 54301153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).