2-methyl-5-[[1-(trifluoromethyl)cyclopropyl]methoxy]-1-benzofuran-3-carboxylic acid

C15H13F3O4 — CID 170347452

IUPAC2-methyl-5-[[1-(trifluoromethyl)cyclopropyl]methoxy]-1-benzofuran-3-carboxylic acid
SMILESCc1oc2ccc(OCC3(C(F)(F)F)CC3)cc2c1C(=O)O
InChIInChI=1S/C15H13F3O4/c1-8-12(13(19)20)10-6-9(2-3-11(10)22-8)21-7-14(4-5-14)15(16,17)18/h2-3,6H,4-5,7H2,1H3,(H,19,20)
InChIKeyWZQQCLKGKDHITQ-UHFFFAOYSA-N
MW314.26 g/mol
LogP4.16
Rot. Bonds4

About 2-methyl-5-[[1-(trifluoromethyl)cyclopropyl]methoxy]-1-benzofuran-3-carboxylic acid

2-methyl-5-[[1-(trifluoromethyl)cyclopropyl]methoxy]-1-benzofuran-3-carboxylic acid (PubChem CID 170347452) has the molecular formula C15H13F3O4 and a molecular weight of 314.26 g/mol. Its IUPAC name is 2-methyl-5-[[1-(trifluoromethyl)cyclopropyl]methoxy]-1-benzofuran-3-carboxylic acid.

Molecular Properties

Compound Name2-methyl-5-[[1-(trifluoromethyl)cyclopropyl]methoxy]-1-benzofuran-3-carboxylic acid
PubChem CID170347452
Molecular FormulaC15H13F3O4
Molecular Weight314.26 g/mol
Exact Mass314.08
IUPAC Name2-methyl-5-[[1-(trifluoromethyl)cyclopropyl]methoxy]-1-benzofuran-3-carboxylic acid
SMILESCc1oc2ccc(OCC3(C(F)(F)F)CC3)cc2c1C(=O)O
InChIInChI=1S/C15H13F3O4/c1-8-12(13(19)20)10-6-9(2-3-11(10)22-8)21-7-14(4-5-14)15(16,17)18/h2-3,6H,4-5,7H2,1H3,(H,19,20)
InChIKeyWZQQCLKGKDHITQ-UHFFFAOYSA-N
XLogP4.16
TPSA59.67 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.26
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

5-[cyclopropyl(dideuterio)methoxy]-2-methyl-1-benzofuran-3-carboxylic acid
CID 178129111
5-[(1S)-1-carboxyethoxy]-2-methyl-1-benzofuran-3-carboxylic acid
CID 854526
5-[(2,6-dichlorophenyl)methoxy]-2-methyl-1-benzofuran-3-carboxylic acid
CID 988870
5-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-2-methyl-1-benzofuran-3-carboxylic acid
CID 163380318
2-methyl-5-[(6-methylpyridazin-3-yl)methoxy]-1-benzofuran-3-carboxylic acid
CID 163380674
5-(4-methoxyphenoxy)-2-methyl-1-benzofuran-3-carboxylic acid
CID 177038641
5-[(3-methoxyphenyl)methoxy]-2-methyl-1-benzofuran-3-carboxylic acid
CID 163379683
5-[(3-bromophenyl)methoxy]-2-methyl-1-benzofuran-3-carboxylic acid
CID 979577
5-[(2,4-dimethyl-1,3-thiazol-5-yl)methoxy]-2-methyl-1-benzofuran-3-carboxylic acid
CID 163380571
ethyl 5-[(2,2-difluorocyclopropyl)methoxy]-2-methyl-1-benzofuran-3-carboxylate
CID 170347607
ethane;2-methyl-5-[(1-methylimidazol-2-yl)methoxy]-1-benzofuran-3-carboxylic acid
CID 163380236
ethane;2-methyl-5-[(1-methyl-6-oxo-2-pyridinyl)methoxy]-1-benzofuran-3-carboxylic acid
CID 163380500

Frequently Asked Questions

What is the IUPAC name of 2-methyl-5-[[1-(trifluoromethyl)cyclopropyl]methoxy]-1-benzofuran-3-carboxylic acid?
The IUPAC name of 2-methyl-5-[[1-(trifluoromethyl)cyclopropyl]methoxy]-1-benzofuran-3-carboxylic acid (CID 170347452) is 2-methyl-5-[[1-(trifluoromethyl)cyclopropyl]methoxy]-1-benzofuran-3-carboxylic acid.
What is the SMILES notation for 2-methyl-5-[[1-(trifluoromethyl)cyclopropyl]methoxy]-1-benzofuran-3-carboxylic acid?
The canonical SMILES for 2-methyl-5-[[1-(trifluoromethyl)cyclopropyl]methoxy]-1-benzofuran-3-carboxylic acid is Cc1oc2ccc(OCC3(C(F)(F)F)CC3)cc2c1C(=O)O.
What is the InChIKey of 2-methyl-5-[[1-(trifluoromethyl)cyclopropyl]methoxy]-1-benzofuran-3-carboxylic acid?
The InChIKey is WZQQCLKGKDHITQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13F3O4/c1-8-12(13(19)20)10-6-9(2-3-11(10)22-8)21-7-14(4-5-14)15(16,17)18/h2-3,6H,4-5,7H2,1H3,(H,19,20).
What are the key properties of 2-methyl-5-[[1-(trifluoromethyl)cyclopropyl]methoxy]-1-benzofuran-3-carboxylic acid?
2-methyl-5-[[1-(trifluoromethyl)cyclopropyl]methoxy]-1-benzofuran-3-carboxylic acid has a molecular weight of 314.26 g/mol, XLogP of 4.16, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-5-[[1-(trifluoromethyl)cyclopropyl]methoxy]-1-benzofuran-3-carboxylic acid is sourced from PubChem (CID 170347452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).