4-hydroxy-6-methoxy-3-(2,2,2-trifluoroacetyl)chromen-2-one

C12H7F3O5 — CID 167299735

IUPAC4-hydroxy-6-methoxy-3-(2,2,2-trifluoroacetyl)chromen-2-one
SMILESCOc1ccc2oc(=O)c(C(=O)C(F)(F)F)c(O)c2c1
InChIInChI=1S/C12H7F3O5/c1-19-5-2-3-7-6(4-5)9(16)8(11(18)20-7)10(17)12(13,14)15/h2-4,16H,1H3
InChIKeyWDHVHTLSISRMNA-UHFFFAOYSA-N
MW288.18 g/mol
LogP2.25
Rot. Bonds2

About 4-hydroxy-6-methoxy-3-(2,2,2-trifluoroacetyl)chromen-2-one

4-hydroxy-6-methoxy-3-(2,2,2-trifluoroacetyl)chromen-2-one (PubChem CID 167299735) has the molecular formula C12H7F3O5 and a molecular weight of 288.18 g/mol. Its IUPAC name is 4-hydroxy-6-methoxy-3-(2,2,2-trifluoroacetyl)chromen-2-one.

Molecular Properties

Compound Name4-hydroxy-6-methoxy-3-(2,2,2-trifluoroacetyl)chromen-2-one
PubChem CID167299735
Molecular FormulaC12H7F3O5
Molecular Weight288.18 g/mol
Exact Mass288.02
IUPAC Name4-hydroxy-6-methoxy-3-(2,2,2-trifluoroacetyl)chromen-2-one
SMILESCOc1ccc2oc(=O)c(C(=O)C(F)(F)F)c(O)c2c1
InChIInChI=1S/C12H7F3O5/c1-19-5-2-3-7-6(4-5)9(16)8(11(18)20-7)10(17)12(13,14)15/h2-4,16H,1H3
InChIKeyWDHVHTLSISRMNA-UHFFFAOYSA-N
XLogP2.25
TPSA76.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.18
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 4-hydroxy-6-methoxy-3-(2,2,2-trifluoroacetyl)chromen-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

europium;4-hydroxy-7-methoxy-3-(2,2,2-trifluoroacetyl)chromen-2-one;dihydrate
CID 177066413
4-(4-methoxyanilino)-3-(2,2,2-trifluoroacetyl)chromen-2-one
CID 102416335
4-hydroxy-7-(N-methylanilino)-3-(2,2,2-trifluoroacetyl)chromen-2-one
CID 167299727
3-(dihydroxyamino)-6-methoxy-2-oxochromen-4-olate
CID 163117362
1-hydroxy-9-propyl-2-(2,2,2-trifluoroacetyl)benzo[f]chromen-3-one
CID 167299955
9-methoxy-3-oxobenzo[f]chromene-2-carboxylic acid
CID 166609270
europium;4-hydroxy-7-(N-phenylanilino)-3-(2,2,2-trifluoroacetyl)chromen-2-one;dihydrate
CID 177066602
6-fluoro-4-hydroxy-3-(2-methylpropanoyl)chromen-2-one
CID 153315855
2-ethoxy-3-(4-hydroxy-6-methoxy-2-oxochromen-3-yl)-8-methoxy-2,3-dihydrofuro[3,2-c]chromen-4-one
CID 87781506
4-hydroxy-6-methoxy-3-(3-oxo-1H-2-benzofuran-1-yl)chromen-2-one
CID 54748924
4-(4-cyano-N-[4-hydroxy-2-oxo-3-(2,2,2-trifluoroacetyl)chromen-7-yl]anilino)benzonitrile
CID 167299982
ethyl 4-hydroxy-6-(3-hydroxypropoxy)-2-oxochromene-3-carboxylate
CID 174466554

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-6-methoxy-3-(2,2,2-trifluoroacetyl)chromen-2-one?
The IUPAC name of 4-hydroxy-6-methoxy-3-(2,2,2-trifluoroacetyl)chromen-2-one (CID 167299735) is 4-hydroxy-6-methoxy-3-(2,2,2-trifluoroacetyl)chromen-2-one.
What is the SMILES notation for 4-hydroxy-6-methoxy-3-(2,2,2-trifluoroacetyl)chromen-2-one?
The canonical SMILES for 4-hydroxy-6-methoxy-3-(2,2,2-trifluoroacetyl)chromen-2-one is COc1ccc2oc(=O)c(C(=O)C(F)(F)F)c(O)c2c1.
What is the InChIKey of 4-hydroxy-6-methoxy-3-(2,2,2-trifluoroacetyl)chromen-2-one?
The InChIKey is WDHVHTLSISRMNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7F3O5/c1-19-5-2-3-7-6(4-5)9(16)8(11(18)20-7)10(17)12(13,14)15/h2-4,16H,1H3.
What are the key properties of 4-hydroxy-6-methoxy-3-(2,2,2-trifluoroacetyl)chromen-2-one?
4-hydroxy-6-methoxy-3-(2,2,2-trifluoroacetyl)chromen-2-one has a molecular weight of 288.18 g/mol, XLogP of 2.25, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-6-methoxy-3-(2,2,2-trifluoroacetyl)chromen-2-one is sourced from PubChem (CID 167299735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).