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

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

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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
4-[2-methyl-4-(trifluoromethyl)phenoxy]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-carboxylic acid
CID 24854739
(1R,1aS,6aR)-4-[2-(difluoromethoxy)-4-(trifluoromethyl)phenoxy]-6-oxo-1a,6a-dihydro-1H-cyclopropa[a]indene-1-carboxylic acid
CID 24855188
trans-(1R,2R)-2-[3-[2-(difluoromethoxy)-4-(trifluoromethyl)phenoxy]phenoxy]cyclopropane-1-carboxylic acid
CID 71157688
2-(difluoromethoxy)-4,5-dimethylbenzoic acid
CID 131524654
[2-methyl-4,6-bis(trifluoromethyl)phenyl] N-[4-(difluoromethoxy)phenyl]-N-methylcarbamate
CID 171507243
5-[(1S,1aS,6bS)-4-[2-(difluoromethoxy)-4-(trifluoromethyl)phenoxy]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-yl]-2H-tetrazole
CID 69203606
(5S)-5-[(1R)-6-[2,5-dimethyl-4-(trifluoromethyl)phenoxy]-1,2,3,4-tetrahydronaphthalen-1-yl]-1,3-oxazolidine-2,4-dione
CID 58005332
2-(difluoromethoxy)-4-methoxy-1-(trifluoromethyl)benzene
CID 46311605
1-chloro-5-(difluoromethoxy)-2-methyl-4-(trifluoromethyl)benzene
CID 171004612
2-chloro-1-[4-(difluoromethoxy)-2-(trifluoromethyl)phenyl]propan-1-one
CID 134619683
2,4-bis(difluoromethoxy)-1-methylbenzene
CID 58550750

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).