(7,8-dimethyl-2-oxochromen-4-yl)methyl 3-(trifluoromethyl)benzoate

C20H15F3O4 — CID 4653160

IUPAC(7,8-dimethyl-2-oxochromen-4-yl)methyl 3-(trifluoromethyl)benzoate
SMILESCc1ccc2c(COC(=O)c3cccc(C(F)(F)F)c3)cc(=O)oc2c1C
InChIInChI=1S/C20H15F3O4/c1-11-6-7-16-14(9-17(24)27-18(16)12(11)2)10-26-19(25)13-4-3-5-15(8-13)20(21,22)23/h3-9H,10H2,1-2H3
InChIKeyLWAGEVSJTXNSJE-UHFFFAOYSA-N
MW376.33 g/mol
LogP4.79
Rot. Bonds3

About (7,8-dimethyl-2-oxochromen-4-yl)methyl 3-(trifluoromethyl)benzoate

(7,8-dimethyl-2-oxochromen-4-yl)methyl 3-(trifluoromethyl)benzoate (PubChem CID 4653160) has the molecular formula C20H15F3O4 and a molecular weight of 376.33 g/mol. Its IUPAC name is (7,8-dimethyl-2-oxochromen-4-yl)methyl 3-(trifluoromethyl)benzoate.

Molecular Properties

Compound Name(7,8-dimethyl-2-oxochromen-4-yl)methyl 3-(trifluoromethyl)benzoate
PubChem CID4653160
Molecular FormulaC20H15F3O4
Molecular Weight376.33 g/mol
Exact Mass376.09
IUPAC Name(7,8-dimethyl-2-oxochromen-4-yl)methyl 3-(trifluoromethyl)benzoate
SMILESCc1ccc2c(COC(=O)c3cccc(C(F)(F)F)c3)cc(=O)oc2c1C
InChIInChI=1S/C20H15F3O4/c1-11-6-7-16-14(9-17(24)27-18(16)12(11)2)10-26-19(25)13-4-3-5-15(8-13)20(21,22)23/h3-9H,10H2,1-2H3
InChIKeyLWAGEVSJTXNSJE-UHFFFAOYSA-N
XLogP4.79
TPSA56.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.33
LogP ≤ 54.79
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

(7,8-dimethyl-2-oxochromen-4-yl)methyl 4-methylsulfonylbenzoate
CID 7744728
(7,8-dimethyl-2-oxochromen-4-yl)methyl 3-[(4-fluorophenyl)sulfamoyl]benzoate
CID 4519876
(7,8-dimethyl-2-oxochromen-4-yl)methyl 4-methyl-3-sulfamoylbenzoate
CID 25434663
(7-hydroxy-8-methyl-2-oxochromen-4-yl)methyl 3-methylbenzoate
CID 8708493
(7,8-dimethyl-2-oxochromen-4-yl)methyl 4-cyanobenzoate
CID 4017961
(7,8-dimethyl-2-oxochromen-4-yl)methyl 2-[(3-fluorobenzoyl)amino]acetate
CID 8662659
(7,8-dimethyl-2-oxochromen-4-yl)methyl 2-chloroquinoline-6-carboxylate
CID 55730152
(7,8-dimethyl-2-oxochromen-4-yl)methyl 4-(diethylamino)benzoate
CID 3880003
(7,8-dimethyl-2-oxochromen-4-yl)methyl 9,10,10-trioxothioxanthene-3-carboxylate
CID 3299798
(7,8-dimethyl-2-oxochromen-4-yl)methyl 2-methyl-5-methylsulfonylbenzoate
CID 7849531
(7,8-dimethyl-2-oxochromen-4-yl)methyl 3,5-dimethyl-1,2-oxazole-4-carboxylate
CID 3620869
4-O-[(7,8-dimethyl-2-oxochromen-4-yl)methyl] 1-O-ethyl but-2-enedioate
CID 4238078

Frequently Asked Questions

What is the IUPAC name of (7,8-dimethyl-2-oxochromen-4-yl)methyl 3-(trifluoromethyl)benzoate?
The IUPAC name of (7,8-dimethyl-2-oxochromen-4-yl)methyl 3-(trifluoromethyl)benzoate (CID 4653160) is (7,8-dimethyl-2-oxochromen-4-yl)methyl 3-(trifluoromethyl)benzoate.
What is the SMILES notation for (7,8-dimethyl-2-oxochromen-4-yl)methyl 3-(trifluoromethyl)benzoate?
The canonical SMILES for (7,8-dimethyl-2-oxochromen-4-yl)methyl 3-(trifluoromethyl)benzoate is Cc1ccc2c(COC(=O)c3cccc(C(F)(F)F)c3)cc(=O)oc2c1C.
What is the InChIKey of (7,8-dimethyl-2-oxochromen-4-yl)methyl 3-(trifluoromethyl)benzoate?
The InChIKey is LWAGEVSJTXNSJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15F3O4/c1-11-6-7-16-14(9-17(24)27-18(16)12(11)2)10-26-19(25)13-4-3-5-15(8-13)20(21,22)23/h3-9H,10H2,1-2H3.
What are the key properties of (7,8-dimethyl-2-oxochromen-4-yl)methyl 3-(trifluoromethyl)benzoate?
(7,8-dimethyl-2-oxochromen-4-yl)methyl 3-(trifluoromethyl)benzoate has a molecular weight of 376.33 g/mol, XLogP of 4.79, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (7,8-dimethyl-2-oxochromen-4-yl)methyl 3-(trifluoromethyl)benzoate is sourced from PubChem (CID 4653160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).