7-methoxy-8-methyl-4-(trifluoromethyl)chromen-2-one

C12H9F3O3 — CID 881569

IUPAC7-methoxy-8-methyl-4-(trifluoromethyl)chromen-2-one
SMILESCOc1ccc2c(C(F)(F)F)cc(=O)oc2c1C
InChIInChI=1S/C12H9F3O3/c1-6-9(17-2)4-3-7-8(12(13,14)15)5-10(16)18-11(6)7/h3-5H,1-2H3
InChIKeyKAIHCWSEKNEATL-UHFFFAOYSA-N
MW258.19 g/mol
LogP3.13
Rot. Bonds1

About 7-methoxy-8-methyl-4-(trifluoromethyl)chromen-2-one

7-methoxy-8-methyl-4-(trifluoromethyl)chromen-2-one (PubChem CID 881569) has the molecular formula C12H9F3O3 and a molecular weight of 258.19 g/mol. Its IUPAC name is 7-methoxy-8-methyl-4-(trifluoromethyl)chromen-2-one.

Molecular Properties

Compound Name7-methoxy-8-methyl-4-(trifluoromethyl)chromen-2-one
PubChem CID881569
Molecular FormulaC12H9F3O3
Molecular Weight258.19 g/mol
Exact Mass258.05
IUPAC Name7-methoxy-8-methyl-4-(trifluoromethyl)chromen-2-one
SMILESCOc1ccc2c(C(F)(F)F)cc(=O)oc2c1C
InChIInChI=1S/C12H9F3O3/c1-6-9(17-2)4-3-7-8(12(13,14)15)5-10(16)18-11(6)7/h3-5H,1-2H3
InChIKeyKAIHCWSEKNEATL-UHFFFAOYSA-N
XLogP3.13
TPSA39.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.19
LogP ≤ 53.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

8-methyl-7-(2-oxopropoxy)-4-(trifluoromethyl)chromen-2-one
CID 19003657
7-[(2-methoxy-5-nitrophenyl)methoxy]-8-methyl-4-(trifluoromethyl)chromen-2-one
CID 1285264
4-hydroxy-7-methoxy-8-methylchromen-2-one
CID 54728807
7-[2-(4-bromophenyl)-2-oxoethoxy]-8-methyl-4-(trifluoromethyl)chromen-2-one
CID 1332001
benzyl 2-[8-methyl-2-oxo-4-(trifluoromethyl)chromen-7-yl]oxyacetate
CID 1331944
7-methoxy-4-(trifluoromethyl)chromen-2-one
CID 688586
7-butoxy-8-chloro-4-(trifluoromethyl)chromen-2-one
CID 159075994
10-methyl-4-(trifluoromethyl)-11H-pyrano[2,3-a]carbazol-2-one
CID 71519390
3-(4-fluorophenoxy)-7-methoxy-8-methyl-2-(trifluoromethyl)chromen-4-one
CID 1326489
3-methoxy-4-methylbenzo[c]chromen-6-one
CID 681437
7-(6-aminohexoxy)-8-propyl-4-(trifluoromethyl)chromen-2-one
CID 89009766
1-(2-methoxy-5-methylphenyl)-3-[2-oxo-4-(trifluoromethyl)chromen-7-yl]thiourea
CID 19680238

Frequently Asked Questions

What is the IUPAC name of 7-methoxy-8-methyl-4-(trifluoromethyl)chromen-2-one?
The IUPAC name of 7-methoxy-8-methyl-4-(trifluoromethyl)chromen-2-one (CID 881569) is 7-methoxy-8-methyl-4-(trifluoromethyl)chromen-2-one.
What is the SMILES notation for 7-methoxy-8-methyl-4-(trifluoromethyl)chromen-2-one?
The canonical SMILES for 7-methoxy-8-methyl-4-(trifluoromethyl)chromen-2-one is COc1ccc2c(C(F)(F)F)cc(=O)oc2c1C.
What is the InChIKey of 7-methoxy-8-methyl-4-(trifluoromethyl)chromen-2-one?
The InChIKey is KAIHCWSEKNEATL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9F3O3/c1-6-9(17-2)4-3-7-8(12(13,14)15)5-10(16)18-11(6)7/h3-5H,1-2H3.
What are the key properties of 7-methoxy-8-methyl-4-(trifluoromethyl)chromen-2-one?
7-methoxy-8-methyl-4-(trifluoromethyl)chromen-2-one has a molecular weight of 258.19 g/mol, XLogP of 3.13, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methoxy-8-methyl-4-(trifluoromethyl)chromen-2-one is sourced from PubChem (CID 881569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).