4-[4-tert-butyl-2-(difluoromethoxy)phenoxy]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-carboxylic acid

C21H20F2O5 — CID 24854805

IUPAC4-[4-tert-butyl-2-(difluoromethoxy)phenoxy]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-carboxylic acid
SMILESCC(C)(C)c1ccc(Oc2ccc3c(c2)OC2C(C(=O)O)C32)c(OC(F)F)c1
InChIInChI=1S/C21H20F2O5/c1-21(2,3)10-4-7-13(15(8-10)28-20(22)23)26-11-5-6-12-14(9-11)27-18-16(12)17(18)19(24)25/h4-9,16-18,20H,1-3H3,(H,24,25)
InChIKeyPSINMHNEERQXBR-UHFFFAOYSA-N
MW390.38 g/mol
LogP4.94
Rot. Bonds5

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

4-[4-tert-butyl-2-(difluoromethoxy)phenoxy]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-carboxylic acid (PubChem CID 24854805) has the molecular formula C21H20F2O5 and a molecular weight of 390.38 g/mol. Its IUPAC name is 4-[4-tert-butyl-2-(difluoromethoxy)phenoxy]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-carboxylic acid.

Molecular Properties

Compound Name4-[4-tert-butyl-2-(difluoromethoxy)phenoxy]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-carboxylic acid
PubChem CID24854805
Molecular FormulaC21H20F2O5
Molecular Weight390.38 g/mol
Exact Mass390.13
IUPAC Name4-[4-tert-butyl-2-(difluoromethoxy)phenoxy]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-carboxylic acid
SMILESCC(C)(C)c1ccc(Oc2ccc3c(c2)OC2C(C(=O)O)C32)c(OC(F)F)c1
InChIInChI=1S/C21H20F2O5/c1-21(2,3)10-4-7-13(15(8-10)28-20(22)23)26-11-5-6-12-14(9-11)27-18-16(12)17(18)19(24)25/h4-9,16-18,20H,1-3H3,(H,24,25)
InChIKeyPSINMHNEERQXBR-UHFFFAOYSA-N
XLogP4.94
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.38
LogP ≤ 54.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 4-[4-tert-butyl-2-(difluoromethoxy)phenoxy]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-carboxylic acid with MolForge

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Related Compounds

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
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-tert-butyl-2-(difluoromethoxy)-1-methoxybenzene
CID 121300586
trans-(1R,2R)-2-[3-[2-(difluoromethoxy)-4-(trifluoromethyl)phenoxy]phenoxy]cyclopropane-1-carboxylic acid
CID 71157688
4-[[3-(2,6-dimethylphenyl)phenyl]methoxy]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-carboxylic acid
CID 24854980
(1R,1aR,6bS)-4-[(4-methoxy-2-methylphenyl)methoxy]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-carboxylic acid
CID 24855033
(1R,1aR,7bS)-5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-methylidene-1a,7b-dihydro-1H-cyclopropa[c]chromene-1-carboxylic acid
CID 143583579
2-[7-[2-(difluoromethoxy)-4-(trifluoromethyl)phenoxy]-4H-[1,2,4]triazolo[4,3-a]indol-4-yl]acetic acid
CID 24984234
4-[(3-cyanophenyl)methoxy]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-carboxylic acid
CID 69205117
3-[4-(difluoromethoxy)phenyl]-3-hydroxybutanoic acid
CID 62395470

Frequently Asked Questions

What is the IUPAC name of 4-[4-tert-butyl-2-(difluoromethoxy)phenoxy]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-carboxylic acid?
The IUPAC name of 4-[4-tert-butyl-2-(difluoromethoxy)phenoxy]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-carboxylic acid (CID 24854805) is 4-[4-tert-butyl-2-(difluoromethoxy)phenoxy]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-carboxylic acid.
What is the SMILES notation for 4-[4-tert-butyl-2-(difluoromethoxy)phenoxy]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-carboxylic acid?
The canonical SMILES for 4-[4-tert-butyl-2-(difluoromethoxy)phenoxy]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-carboxylic acid is CC(C)(C)c1ccc(Oc2ccc3c(c2)OC2C(C(=O)O)C32)c(OC(F)F)c1.
What is the InChIKey of 4-[4-tert-butyl-2-(difluoromethoxy)phenoxy]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-carboxylic acid?
The InChIKey is PSINMHNEERQXBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F2O5/c1-21(2,3)10-4-7-13(15(8-10)28-20(22)23)26-11-5-6-12-14(9-11)27-18-16(12)17(18)19(24)25/h4-9,16-18,20H,1-3H3,(H,24,25).
What are the key properties of 4-[4-tert-butyl-2-(difluoromethoxy)phenoxy]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-carboxylic acid?
4-[4-tert-butyl-2-(difluoromethoxy)phenoxy]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-carboxylic acid has a molecular weight of 390.38 g/mol, XLogP of 4.94, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-tert-butyl-2-(difluoromethoxy)phenoxy]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-carboxylic acid is sourced from PubChem (CID 24854805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).