6-[2-(difluoromethoxy)-5-methyl-4-(trifluoromethyl)phenoxy]-3-methyl-2,3-dihydro-1-benzofuran-2-carboxylic acid

C19H15F5O5 — CID 143583572

IUPAC6-[2-(difluoromethoxy)-5-methyl-4-(trifluoromethyl)phenoxy]-3-methyl-2,3-dihydro-1-benzofuran-2-carboxylic acid
SMILESCc1cc(Oc2ccc3c(c2)OC(C(=O)O)C3C)c(OC(F)F)cc1C(F)(F)F
InChIInChI=1S/C19H15F5O5/c1-8-5-14(15(29-18(20)21)7-12(8)19(22,23)24)27-10-3-4-11-9(2)16(17(25)26)28-13(11)6-10/h3-7,9,16,18H,1-2H3,(H,25,26)
InChIKeyGUOVDFOKMQLWCR-UHFFFAOYSA-N
MW418.31 g/mol
LogP5.36
Rot. Bonds5

About 6-[2-(difluoromethoxy)-5-methyl-4-(trifluoromethyl)phenoxy]-3-methyl-2,3-dihydro-1-benzofuran-2-carboxylic acid

6-[2-(difluoromethoxy)-5-methyl-4-(trifluoromethyl)phenoxy]-3-methyl-2,3-dihydro-1-benzofuran-2-carboxylic acid (PubChem CID 143583572) has the molecular formula C19H15F5O5 and a molecular weight of 418.31 g/mol. Its IUPAC name is 6-[2-(difluoromethoxy)-5-methyl-4-(trifluoromethyl)phenoxy]-3-methyl-2,3-dihydro-1-benzofuran-2-carboxylic acid.

Molecular Properties

Compound Name6-[2-(difluoromethoxy)-5-methyl-4-(trifluoromethyl)phenoxy]-3-methyl-2,3-dihydro-1-benzofuran-2-carboxylic acid
PubChem CID143583572
Molecular FormulaC19H15F5O5
Molecular Weight418.31 g/mol
Exact Mass418.08
IUPAC Name6-[2-(difluoromethoxy)-5-methyl-4-(trifluoromethyl)phenoxy]-3-methyl-2,3-dihydro-1-benzofuran-2-carboxylic acid
SMILESCc1cc(Oc2ccc3c(c2)OC(C(=O)O)C3C)c(OC(F)F)cc1C(F)(F)F
InChIInChI=1S/C19H15F5O5/c1-8-5-14(15(29-18(20)21)7-12(8)19(22,23)24)27-10-3-4-11-9(2)16(17(25)26)28-13(11)6-10/h3-7,9,16,18H,1-2H3,(H,25,26)
InChIKeyGUOVDFOKMQLWCR-UHFFFAOYSA-N
XLogP5.36
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.31
LogP ≤ 55.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-[2-(difluoromethoxy)-5-methyl-4-(trifluoromethyl)phenoxy]-3-methyl-2,3-dihydro-1-benzofuran-2-carboxylic acid?
The IUPAC name of 6-[2-(difluoromethoxy)-5-methyl-4-(trifluoromethyl)phenoxy]-3-methyl-2,3-dihydro-1-benzofuran-2-carboxylic acid (CID 143583572) is 6-[2-(difluoromethoxy)-5-methyl-4-(trifluoromethyl)phenoxy]-3-methyl-2,3-dihydro-1-benzofuran-2-carboxylic acid.
What is the SMILES notation for 6-[2-(difluoromethoxy)-5-methyl-4-(trifluoromethyl)phenoxy]-3-methyl-2,3-dihydro-1-benzofuran-2-carboxylic acid?
The canonical SMILES for 6-[2-(difluoromethoxy)-5-methyl-4-(trifluoromethyl)phenoxy]-3-methyl-2,3-dihydro-1-benzofuran-2-carboxylic acid is Cc1cc(Oc2ccc3c(c2)OC(C(=O)O)C3C)c(OC(F)F)cc1C(F)(F)F.
What is the InChIKey of 6-[2-(difluoromethoxy)-5-methyl-4-(trifluoromethyl)phenoxy]-3-methyl-2,3-dihydro-1-benzofuran-2-carboxylic acid?
The InChIKey is GUOVDFOKMQLWCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15F5O5/c1-8-5-14(15(29-18(20)21)7-12(8)19(22,23)24)27-10-3-4-11-9(2)16(17(25)26)28-13(11)6-10/h3-7,9,16,18H,1-2H3,(H,25,26).
What are the key properties of 6-[2-(difluoromethoxy)-5-methyl-4-(trifluoromethyl)phenoxy]-3-methyl-2,3-dihydro-1-benzofuran-2-carboxylic acid?
6-[2-(difluoromethoxy)-5-methyl-4-(trifluoromethyl)phenoxy]-3-methyl-2,3-dihydro-1-benzofuran-2-carboxylic acid has a molecular weight of 418.31 g/mol, XLogP of 5.36, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-(difluoromethoxy)-5-methyl-4-(trifluoromethyl)phenoxy]-3-methyl-2,3-dihydro-1-benzofuran-2-carboxylic acid is sourced from PubChem (CID 143583572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).