(6,7-dimethyl-2-oxochromen-4-yl)methyl 2-[3-(trifluoromethyl)phenyl]acetate

C21H17F3O4 — CID 8013797

IUPAC(6,7-dimethyl-2-oxochromen-4-yl)methyl 2-[3-(trifluoromethyl)phenyl]acetate
SMILESCc1cc2oc(=O)cc(COC(=O)Cc3cccc(C(F)(F)F)c3)c2cc1C
InChIInChI=1S/C21H17F3O4/c1-12-6-17-15(10-20(26)28-18(17)7-13(12)2)11-27-19(25)9-14-4-3-5-16(8-14)21(22,23)24/h3-8,10H,9,11H2,1-2H3
InChIKeyGAKDLZTXWSNELJ-UHFFFAOYSA-N
MW390.36 g/mol
LogP4.71
Rot. Bonds4

About (6,7-dimethyl-2-oxochromen-4-yl)methyl 2-[3-(trifluoromethyl)phenyl]acetate

(6,7-dimethyl-2-oxochromen-4-yl)methyl 2-[3-(trifluoromethyl)phenyl]acetate (PubChem CID 8013797) has the molecular formula C21H17F3O4 and a molecular weight of 390.36 g/mol. Its IUPAC name is (6,7-dimethyl-2-oxochromen-4-yl)methyl 2-[3-(trifluoromethyl)phenyl]acetate.

Molecular Properties

Compound Name(6,7-dimethyl-2-oxochromen-4-yl)methyl 2-[3-(trifluoromethyl)phenyl]acetate
PubChem CID8013797
Molecular FormulaC21H17F3O4
Molecular Weight390.36 g/mol
Exact Mass390.11
IUPAC Name(6,7-dimethyl-2-oxochromen-4-yl)methyl 2-[3-(trifluoromethyl)phenyl]acetate
SMILESCc1cc2oc(=O)cc(COC(=O)Cc3cccc(C(F)(F)F)c3)c2cc1C
InChIInChI=1S/C21H17F3O4/c1-12-6-17-15(10-20(26)28-18(17)7-13(12)2)11-27-19(25)9-14-4-3-5-16(8-14)21(22,23)24/h3-8,10H,9,11H2,1-2H3
InChIKeyGAKDLZTXWSNELJ-UHFFFAOYSA-N
XLogP4.71
TPSA56.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.36
LogP ≤ 54.71
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

(6,7-dimethyl-2-oxochromen-4-yl)methyl 2-(3,4-dimethylphenyl)acetate
CID 8527160
(6,7-dimethyl-2-oxochromen-4-yl)methyl 3-methylbenzoate
CID 7382063
(6,7-dimethyl-2-oxochromen-4-yl)methyl 3,3-diphenylpropanoate
CID 7795348
6,7-dimethyl-4-[[4-(trifluoromethyl)phenoxy]methyl]chromen-2-one
CID 7467569
(7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methyl 3-[3-(trifluoromethyl)phenyl]prop-2-enoate
CID 3455660
(6,7-dimethyl-2-oxochromen-4-yl)methyl 2-fluorobenzoate
CID 7864171
(7,8-dimethyl-2-oxochromen-4-yl)methyl 3-(trifluoromethyl)benzoate
CID 4653160
(6,7-dimethyl-2-oxochromen-4-yl)methyl 5-bromofuran-2-carboxylate
CID 8014150
(6,7-dimethyl-2-oxochromen-4-yl)methyl 2-chlorobenzoate
CID 7477032
(6,7-dimethyl-2-oxochromen-4-yl)methyl 3-(4-methylphenoxy)propanoate
CID 7840609
(6,7-dimethyl-2-oxochromen-4-yl)methyl 2-[methyl(pyrimidin-2-yl)amino]acetate
CID 46602836
(6,7-dimethyl-2-oxochromen-4-yl)methyl (3R)-3-acetamido-3-phenylpropanoate
CID 7132701

Frequently Asked Questions

What is the IUPAC name of (6,7-dimethyl-2-oxochromen-4-yl)methyl 2-[3-(trifluoromethyl)phenyl]acetate?
The IUPAC name of (6,7-dimethyl-2-oxochromen-4-yl)methyl 2-[3-(trifluoromethyl)phenyl]acetate (CID 8013797) is (6,7-dimethyl-2-oxochromen-4-yl)methyl 2-[3-(trifluoromethyl)phenyl]acetate.
What is the SMILES notation for (6,7-dimethyl-2-oxochromen-4-yl)methyl 2-[3-(trifluoromethyl)phenyl]acetate?
The canonical SMILES for (6,7-dimethyl-2-oxochromen-4-yl)methyl 2-[3-(trifluoromethyl)phenyl]acetate is Cc1cc2oc(=O)cc(COC(=O)Cc3cccc(C(F)(F)F)c3)c2cc1C.
What is the InChIKey of (6,7-dimethyl-2-oxochromen-4-yl)methyl 2-[3-(trifluoromethyl)phenyl]acetate?
The InChIKey is GAKDLZTXWSNELJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17F3O4/c1-12-6-17-15(10-20(26)28-18(17)7-13(12)2)11-27-19(25)9-14-4-3-5-16(8-14)21(22,23)24/h3-8,10H,9,11H2,1-2H3.
What are the key properties of (6,7-dimethyl-2-oxochromen-4-yl)methyl 2-[3-(trifluoromethyl)phenyl]acetate?
(6,7-dimethyl-2-oxochromen-4-yl)methyl 2-[3-(trifluoromethyl)phenyl]acetate has a molecular weight of 390.36 g/mol, XLogP of 4.71, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6,7-dimethyl-2-oxochromen-4-yl)methyl 2-[3-(trifluoromethyl)phenyl]acetate is sourced from PubChem (CID 8013797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).