ethyl 6-methyl-3-(trifluoromethyl)-1-benzofuran-2-carboxylate;1-methoxy-3-[5-methyl-2-(2,2,2-trifluoroacetyl)phenoxy]propan-2-one

C26H24F6O7 — CID 160565449

IUPACethyl 6-methyl-3-(trifluoromethyl)-1-benzofuran-2-carboxylate;1-methoxy-3-[5-methyl-2-(2,2,2-trifluoroacetyl)phenoxy]propan-2-one
SMILESCCOC(=O)c1oc2cc(C)ccc2c1C(F)(F)F.COCC(=O)COc1cc(C)ccc1C(=O)C(F)(F)F
InChIInChI=1S/C13H13F3O4.C13H11F3O3/c1-8-3-4-10(12(18)13(14,15)16)11(5-8)20-7-9(17)6-19-2;1-3-18-12(17)11-10(13(14,15)16)8-5-4-7(2)6-9(8)19-11/h3-5H,6-7H2,1-2H3;4-6H,3H2,1-2H3
InChIKeyQZVYXXJATISQSW-UHFFFAOYSA-N
MW562.46 g/mol
LogP6.27
Rot. Bonds8

About ethyl 6-methyl-3-(trifluoromethyl)-1-benzofuran-2-carboxylate;1-methoxy-3-[5-methyl-2-(2,2,2-trifluoroacetyl)phenoxy]propan-2-one

ethyl 6-methyl-3-(trifluoromethyl)-1-benzofuran-2-carboxylate;1-methoxy-3-[5-methyl-2-(2,2,2-trifluoroacetyl)phenoxy]propan-2-one (PubChem CID 160565449) has the molecular formula C26H24F6O7 and a molecular weight of 562.46 g/mol. Its IUPAC name is ethyl 6-methyl-3-(trifluoromethyl)-1-benzofuran-2-carboxylate;1-methoxy-3-[5-methyl-2-(2,2,2-trifluoroacetyl)phenoxy]propan-2-one.

Molecular Properties

Compound Nameethyl 6-methyl-3-(trifluoromethyl)-1-benzofuran-2-carboxylate;1-methoxy-3-[5-methyl-2-(2,2,2-trifluoroacetyl)phenoxy]propan-2-one
PubChem CID160565449
Molecular FormulaC26H24F6O7
Molecular Weight562.46 g/mol
Exact Mass562.14
IUPAC Nameethyl 6-methyl-3-(trifluoromethyl)-1-benzofuran-2-carboxylate;1-methoxy-3-[5-methyl-2-(2,2,2-trifluoroacetyl)phenoxy]propan-2-one
SMILESCCOC(=O)c1oc2cc(C)ccc2c1C(F)(F)F.COCC(=O)COc1cc(C)ccc1C(=O)C(F)(F)F
InChIInChI=1S/C13H13F3O4.C13H11F3O3/c1-8-3-4-10(12(18)13(14,15)16)11(5-8)20-7-9(17)6-19-2;1-3-18-12(17)11-10(13(14,15)16)8-5-4-7(2)6-9(8)19-11/h3-5H,6-7H2,1-2H3;4-6H,3H2,1-2H3
InChIKeyQZVYXXJATISQSW-UHFFFAOYSA-N
XLogP6.27
TPSA92.04 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.46
LogP ≤ 56.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

1-methoxy-3-[5-methyl-2-(2,2,2-trifluoroacetyl)phenoxy]propan-2-one
CID 118459252
methyl 2-(2-amino-2-oxoethoxy)-4-methylbenzoate
CID 145310758
1-(2,4-diethoxyphenyl)-2,2,2-trifluoroethanone
CID 83952962
2-(2-methoxycarbonyl-5-methylphenoxy)acetic acid
CID 99976230
ethyl 3-ethyl-5-methyl-1-benzofuran-2-carboxylate
CID 138539367
methyl 3,6-dimethyl-1-benzofuran-2-carboxylate
CID 2144725
ethyl 4-amino-2-(2-methoxyethoxy)benzoate
CID 106955360
dimethyl 6-methyl-1-benzofuran-2,3-dicarboxylate
CID 13381524
ethyl 3-methoxy-2,4-bis(trifluoromethyl)benzoate
CID 134640689
ethyl 2-(2-acetyl-6-methyl-1-benzofuran-3-yl)acetate
CID 11219152
2,2,2-trifluoro-1-[3-(methoxymethyl)-4-(trifluoromethyl)benzo[h]quinolin-6-yl]ethanone
CID 102447069
ethyl 4-hydroxy-2,3-bis(trifluoromethyl)benzoate
CID 134639084

Frequently Asked Questions

What is the IUPAC name of ethyl 6-methyl-3-(trifluoromethyl)-1-benzofuran-2-carboxylate;1-methoxy-3-[5-methyl-2-(2,2,2-trifluoroacetyl)phenoxy]propan-2-one?
The IUPAC name of ethyl 6-methyl-3-(trifluoromethyl)-1-benzofuran-2-carboxylate;1-methoxy-3-[5-methyl-2-(2,2,2-trifluoroacetyl)phenoxy]propan-2-one (CID 160565449) is ethyl 6-methyl-3-(trifluoromethyl)-1-benzofuran-2-carboxylate;1-methoxy-3-[5-methyl-2-(2,2,2-trifluoroacetyl)phenoxy]propan-2-one.
What is the SMILES notation for ethyl 6-methyl-3-(trifluoromethyl)-1-benzofuran-2-carboxylate;1-methoxy-3-[5-methyl-2-(2,2,2-trifluoroacetyl)phenoxy]propan-2-one?
The canonical SMILES for ethyl 6-methyl-3-(trifluoromethyl)-1-benzofuran-2-carboxylate;1-methoxy-3-[5-methyl-2-(2,2,2-trifluoroacetyl)phenoxy]propan-2-one is CCOC(=O)c1oc2cc(C)ccc2c1C(F)(F)F.COCC(=O)COc1cc(C)ccc1C(=O)C(F)(F)F.
What is the InChIKey of ethyl 6-methyl-3-(trifluoromethyl)-1-benzofuran-2-carboxylate;1-methoxy-3-[5-methyl-2-(2,2,2-trifluoroacetyl)phenoxy]propan-2-one?
The InChIKey is QZVYXXJATISQSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13F3O4.C13H11F3O3/c1-8-3-4-10(12(18)13(14,15)16)11(5-8)20-7-9(17)6-19-2;1-3-18-12(17)11-10(13(14,15)16)8-5-4-7(2)6-9(8)19-11/h3-5H,6-7H2,1-2H3;4-6H,3H2,1-2H3.
What are the key properties of ethyl 6-methyl-3-(trifluoromethyl)-1-benzofuran-2-carboxylate;1-methoxy-3-[5-methyl-2-(2,2,2-trifluoroacetyl)phenoxy]propan-2-one?
ethyl 6-methyl-3-(trifluoromethyl)-1-benzofuran-2-carboxylate;1-methoxy-3-[5-methyl-2-(2,2,2-trifluoroacetyl)phenoxy]propan-2-one has a molecular weight of 562.46 g/mol, XLogP of 6.27, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-methyl-3-(trifluoromethyl)-1-benzofuran-2-carboxylate;1-methoxy-3-[5-methyl-2-(2,2,2-trifluoroacetyl)phenoxy]propan-2-one is sourced from PubChem (CID 160565449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).