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

C14H11F3O4 — CID 19003657

IUPAC8-methyl-7-(2-oxopropoxy)-4-(trifluoromethyl)chromen-2-one
SMILESCC(=O)COc1ccc2c(C(F)(F)F)cc(=O)oc2c1C
InChIInChI=1S/C14H11F3O4/c1-7(18)6-20-11-4-3-9-10(14(15,16)17)5-12(19)21-13(9)8(11)2/h3-5H,6H2,1-2H3
InChIKeyXBLMVXCXEFXTPX-UHFFFAOYSA-N
MW300.23 g/mol
LogP3.09
Rot. Bonds3

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

8-methyl-7-(2-oxopropoxy)-4-(trifluoromethyl)chromen-2-one (PubChem CID 19003657) has the molecular formula C14H11F3O4 and a molecular weight of 300.23 g/mol. Its IUPAC name is 8-methyl-7-(2-oxopropoxy)-4-(trifluoromethyl)chromen-2-one.

Molecular Properties

Compound Name8-methyl-7-(2-oxopropoxy)-4-(trifluoromethyl)chromen-2-one
PubChem CID19003657
Molecular FormulaC14H11F3O4
Molecular Weight300.23 g/mol
Exact Mass300.06
IUPAC Name8-methyl-7-(2-oxopropoxy)-4-(trifluoromethyl)chromen-2-one
SMILESCC(=O)COc1ccc2c(C(F)(F)F)cc(=O)oc2c1C
InChIInChI=1S/C14H11F3O4/c1-7(18)6-20-11-4-3-9-10(14(15,16)17)5-12(19)21-13(9)8(11)2/h3-5H,6H2,1-2H3
InChIKeyXBLMVXCXEFXTPX-UHFFFAOYSA-N
XLogP3.09
TPSA56.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.23
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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-8-methyl-4-(trifluoromethyl)chromen-2-one
CID 881569
7-[(2-methoxy-5-nitrophenyl)methoxy]-8-methyl-4-(trifluoromethyl)chromen-2-one
CID 1285264
2-(4-ethyl-8-methyl-2-oxochromen-7-yl)oxyacetamide
CID 770817
8-iodo-4-methyl-7-(2-oxopropoxy)chromen-2-one
CID 1369817
3-butyl-4,8-dimethyl-7-(2-oxopropoxy)chromen-2-one
CID 4575609
7-butoxy-8-chloro-4-(trifluoromethyl)chromen-2-one
CID 159075994
methyl 2-(8-methyl-2-oxo-4-propylchromen-7-yl)oxyacetate
CID 4914970
propyl 2-(4-ethyl-8-methyl-2-oxochromen-7-yl)oxyacetate
CID 2271747
benzyl 2-(4,8-dimethyl-2-oxochromen-7-yl)oxyacetate
CID 974991
N-[4-chloro-3-(trifluoromethyl)phenyl]-2-(4-methyl-6-oxobenzo[c]chromen-3-yl)oxyacetamide
CID 2389301

Frequently Asked Questions

What is the IUPAC name of 8-methyl-7-(2-oxopropoxy)-4-(trifluoromethyl)chromen-2-one?
The IUPAC name of 8-methyl-7-(2-oxopropoxy)-4-(trifluoromethyl)chromen-2-one (CID 19003657) is 8-methyl-7-(2-oxopropoxy)-4-(trifluoromethyl)chromen-2-one.
What is the SMILES notation for 8-methyl-7-(2-oxopropoxy)-4-(trifluoromethyl)chromen-2-one?
The canonical SMILES for 8-methyl-7-(2-oxopropoxy)-4-(trifluoromethyl)chromen-2-one is CC(=O)COc1ccc2c(C(F)(F)F)cc(=O)oc2c1C.
What is the InChIKey of 8-methyl-7-(2-oxopropoxy)-4-(trifluoromethyl)chromen-2-one?
The InChIKey is XBLMVXCXEFXTPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11F3O4/c1-7(18)6-20-11-4-3-9-10(14(15,16)17)5-12(19)21-13(9)8(11)2/h3-5H,6H2,1-2H3.
What are the key properties of 8-methyl-7-(2-oxopropoxy)-4-(trifluoromethyl)chromen-2-one?
8-methyl-7-(2-oxopropoxy)-4-(trifluoromethyl)chromen-2-one has a molecular weight of 300.23 g/mol, XLogP of 3.09, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-methyl-7-(2-oxopropoxy)-4-(trifluoromethyl)chromen-2-one is sourced from PubChem (CID 19003657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).