4-[2-methyl-4-(trifluoromethyl)phenoxy]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-carboxylic acid

C18H13F3O4 — CID 24854739

IUPAC4-[2-methyl-4-(trifluoromethyl)phenoxy]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-carboxylic acid
SMILESCc1cc(C(F)(F)F)ccc1Oc1ccc2c(c1)OC1C(C(=O)O)C21
InChIInChI=1S/C18H13F3O4/c1-8-6-9(18(19,20)21)2-5-12(8)24-10-3-4-11-13(7-10)25-16-14(11)15(16)17(22)23/h2-7,14-16H,1H3,(H,22,23)
InChIKeyYPJVPNXMYDTNAI-UHFFFAOYSA-N
MW350.29 g/mol
LogP4.37
Rot. Bonds3

About 4-[2-methyl-4-(trifluoromethyl)phenoxy]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-carboxylic acid

4-[2-methyl-4-(trifluoromethyl)phenoxy]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-carboxylic acid (PubChem CID 24854739) has the molecular formula C18H13F3O4 and a molecular weight of 350.29 g/mol. Its IUPAC name is 4-[2-methyl-4-(trifluoromethyl)phenoxy]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-carboxylic acid.

Molecular Properties

Compound Name4-[2-methyl-4-(trifluoromethyl)phenoxy]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-carboxylic acid
PubChem CID24854739
Molecular FormulaC18H13F3O4
Molecular Weight350.29 g/mol
Exact Mass350.08
IUPAC Name4-[2-methyl-4-(trifluoromethyl)phenoxy]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-carboxylic acid
SMILESCc1cc(C(F)(F)F)ccc1Oc1ccc2c(c1)OC1C(C(=O)O)C21
InChIInChI=1S/C18H13F3O4/c1-8-6-9(18(19,20)21)2-5-12(8)24-10-3-4-11-13(7-10)25-16-14(11)15(16)17(22)23/h2-7,14-16H,1H3,(H,22,23)
InChIKeyYPJVPNXMYDTNAI-UHFFFAOYSA-N
XLogP4.37
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.29
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-[4-tert-butyl-2-(difluoromethoxy)phenoxy]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-carboxylic acid
CID 24854805
(1R,1aR,7bS)-5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-methylidene-1a,7b-dihydro-1H-cyclopropa[c]chromene-1-carboxylic acid
CID 143583579
(1R,1aR,6bS)-4-[(4-methoxy-2-methylphenyl)methoxy]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-carboxylic acid
CID 24855033
2-[(1S)-5-[2-methyl-4-(trifluoromethyl)phenoxy]-2,3-dihydro-1H-inden-1-yl]acetic acid
CID 24985892
4-[[3-(2,6-dimethylphenyl)phenyl]methoxy]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-carboxylic acid
CID 24854980
5-[(4R)-7-[2-methyl-4-(trifluoromethyl)phenoxy]-3,4-dihydro-2H-chromen-4-yl]-1,3-oxazolidine-2,4-dione
CID 11718420
(1R,1aS,6aR)-4-[2-(difluoromethoxy)-4-(trifluoromethyl)phenoxy]-6-oxo-1a,6a-dihydro-1H-cyclopropa[a]indene-1-carboxylic acid
CID 24855188
5-[(1S,1aS,6bS)-4-[2-(difluoromethoxy)-4-(trifluoromethyl)phenoxy]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-yl]-2H-tetrazole
CID 69203606
6-[2-(difluoromethoxy)-5-methyl-4-(trifluoromethyl)phenoxy]-3-methyl-2,3-dihydro-1-benzofuran-2-carboxylic acid
CID 143583572
4-[2-bromo-4-(trifluoromethyl)phenoxy]-2-methylaniline
CID 115511819
4-[(3-cyanophenyl)methoxy]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-carboxylic acid
CID 69205117
2-(4-methylphenoxy)-5-(trifluoromethyl)aniline
CID 4189535

Frequently Asked Questions

What is the IUPAC name of 4-[2-methyl-4-(trifluoromethyl)phenoxy]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-carboxylic acid?
The IUPAC name of 4-[2-methyl-4-(trifluoromethyl)phenoxy]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-carboxylic acid (CID 24854739) is 4-[2-methyl-4-(trifluoromethyl)phenoxy]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-carboxylic acid.
What is the SMILES notation for 4-[2-methyl-4-(trifluoromethyl)phenoxy]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-carboxylic acid?
The canonical SMILES for 4-[2-methyl-4-(trifluoromethyl)phenoxy]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-carboxylic acid is Cc1cc(C(F)(F)F)ccc1Oc1ccc2c(c1)OC1C(C(=O)O)C21.
What is the InChIKey of 4-[2-methyl-4-(trifluoromethyl)phenoxy]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-carboxylic acid?
The InChIKey is YPJVPNXMYDTNAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13F3O4/c1-8-6-9(18(19,20)21)2-5-12(8)24-10-3-4-11-13(7-10)25-16-14(11)15(16)17(22)23/h2-7,14-16H,1H3,(H,22,23).
What are the key properties of 4-[2-methyl-4-(trifluoromethyl)phenoxy]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-carboxylic acid?
4-[2-methyl-4-(trifluoromethyl)phenoxy]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-carboxylic acid has a molecular weight of 350.29 g/mol, XLogP of 4.37, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-methyl-4-(trifluoromethyl)phenoxy]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-carboxylic acid is sourced from PubChem (CID 24854739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).