methyl 4-methoxy-5-(trifluoromethyl)-2,3-dihydro-1-benzofuran-3-carboxylate

C12H11F3O4 — CID 135311968

IUPACmethyl 4-methoxy-5-(trifluoromethyl)-2,3-dihydro-1-benzofuran-3-carboxylate
SMILESCOC(=O)C1COc2ccc(C(F)(F)F)c(OC)c21
InChIInChI=1S/C12H11F3O4/c1-17-10-7(12(13,14)15)3-4-8-9(10)6(5-19-8)11(16)18-2/h3-4,6H,5H2,1-2H3
InChIKeyUZXBIXQLEXEOTJ-UHFFFAOYSA-N
MW276.21 g/mol
LogP2.36
Rot. Bonds2

About methyl 4-methoxy-5-(trifluoromethyl)-2,3-dihydro-1-benzofuran-3-carboxylate

methyl 4-methoxy-5-(trifluoromethyl)-2,3-dihydro-1-benzofuran-3-carboxylate (PubChem CID 135311968) has the molecular formula C12H11F3O4 and a molecular weight of 276.21 g/mol. Its IUPAC name is methyl 4-methoxy-5-(trifluoromethyl)-2,3-dihydro-1-benzofuran-3-carboxylate.

Molecular Properties

Compound Namemethyl 4-methoxy-5-(trifluoromethyl)-2,3-dihydro-1-benzofuran-3-carboxylate
PubChem CID135311968
Molecular FormulaC12H11F3O4
Molecular Weight276.21 g/mol
Exact Mass276.06
IUPAC Namemethyl 4-methoxy-5-(trifluoromethyl)-2,3-dihydro-1-benzofuran-3-carboxylate
SMILESCOC(=O)C1COc2ccc(C(F)(F)F)c(OC)c21
InChIInChI=1S/C12H11F3O4/c1-17-10-7(12(13,14)15)3-4-8-9(10)6(5-19-8)11(16)18-2/h3-4,6H,5H2,1-2H3
InChIKeyUZXBIXQLEXEOTJ-UHFFFAOYSA-N
XLogP2.36
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.21
LogP ≤ 52.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1(3H)-Isobenzofuranone, 4-methoxy-5-methyl-6-((3-methyl-2-butenyl)oxy)-
CID 176955
(3S)-3-ethoxy-3-[4-[[(3S)-7-(trifluoromethyl)-2,3-dihydro-1-benzofuran-3-yl]oxy]phenyl]propanoic acid
CID 45107320
8-[(E)-2-methyl-4-oxo-6-[3-(trifluoromethyl)phenyl]hex-5-en-2-yl]-8,9-dihydrofuro[2,3-h]chromen-2-one
CID 127041363
2-[6-(3-Phenoxypropoxy)-2,3-dihydro-1-benzofuran-3-yl]acetic acid
CID 23111732
Microminutin
CID 5319827
Acremonide
CID 59053257
5-(3',3'-Dimethylallyloxy)-7-methoxy-6-methylphthalide
CID 3544445
6-methoxy-2(3H)-benzofuranone
CID 10057852
6-Methyl-4-oxo-1,2,3,4-tetrahydrocyclopenta[c]chromen-7-yl acetate
CID 2789355
7-methoxy-6-methyl-2,3-dihydro-1H-cyclopenta[c]chromen-4-one
CID 2888491
2-(6-Methoxy-2,3-dihydro-1-benzofuran-3-yl)acetic acid
CID 57077011
4-Acetyl Tremetone
CID 76334178

Frequently Asked Questions

What is the IUPAC name of methyl 4-methoxy-5-(trifluoromethyl)-2,3-dihydro-1-benzofuran-3-carboxylate?
The IUPAC name of methyl 4-methoxy-5-(trifluoromethyl)-2,3-dihydro-1-benzofuran-3-carboxylate (CID 135311968) is methyl 4-methoxy-5-(trifluoromethyl)-2,3-dihydro-1-benzofuran-3-carboxylate.
What is the SMILES notation for methyl 4-methoxy-5-(trifluoromethyl)-2,3-dihydro-1-benzofuran-3-carboxylate?
The canonical SMILES for methyl 4-methoxy-5-(trifluoromethyl)-2,3-dihydro-1-benzofuran-3-carboxylate is COC(=O)C1COc2ccc(C(F)(F)F)c(OC)c21.
What is the InChIKey of methyl 4-methoxy-5-(trifluoromethyl)-2,3-dihydro-1-benzofuran-3-carboxylate?
The InChIKey is UZXBIXQLEXEOTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11F3O4/c1-17-10-7(12(13,14)15)3-4-8-9(10)6(5-19-8)11(16)18-2/h3-4,6H,5H2,1-2H3.
What are the key properties of methyl 4-methoxy-5-(trifluoromethyl)-2,3-dihydro-1-benzofuran-3-carboxylate?
methyl 4-methoxy-5-(trifluoromethyl)-2,3-dihydro-1-benzofuran-3-carboxylate has a molecular weight of 276.21 g/mol, XLogP of 2.36, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-methoxy-5-(trifluoromethyl)-2,3-dihydro-1-benzofuran-3-carboxylate is sourced from PubChem (CID 135311968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).