(1R,1aS,6aR)-4-[2-(difluoromethoxy)-4-(trifluoromethyl)phenoxy]-6-oxo-1a,6a-dihydro-1H-cyclopropa[a]indene-1-carboxylic acid

C19H11F5O5 — CID 24855188

IUPAC(1R,1aS,6aR)-4-[2-(difluoromethoxy)-4-(trifluoromethyl)phenoxy]-6-oxo-1a,6a-dihydro-1H-cyclopropa[a]indene-1-carboxylic acid
SMILESO=C(O)[C@H]1[C@@H]2C(=O)c3cc(Oc4ccc(C(F)(F)F)cc4OC(F)F)ccc3[C@H]12
InChIInChI=1S/C19H11F5O5/c20-18(21)29-12-5-7(19(22,23)24)1-4-11(12)28-8-2-3-9-10(6-8)16(25)14-13(9)15(14)17(26)27/h1-6,13-15,18H,(H,26,27)/t13-,14+,15+/m0/s1
InChIKeyKXHCNVCFWFRXML-RRFJBIMHSA-N
MW414.28 g/mol
LogP4.71
Rot. Bonds5

About (1R,1aS,6aR)-4-[2-(difluoromethoxy)-4-(trifluoromethyl)phenoxy]-6-oxo-1a,6a-dihydro-1H-cyclopropa[a]indene-1-carboxylic acid

(1R,1aS,6aR)-4-[2-(difluoromethoxy)-4-(trifluoromethyl)phenoxy]-6-oxo-1a,6a-dihydro-1H-cyclopropa[a]indene-1-carboxylic acid (PubChem CID 24855188) has the molecular formula C19H11F5O5 and a molecular weight of 414.28 g/mol. Its IUPAC name is (1R,1aS,6aR)-4-[2-(difluoromethoxy)-4-(trifluoromethyl)phenoxy]-6-oxo-1a,6a-dihydro-1H-cyclopropa[a]indene-1-carboxylic acid.

Molecular Properties

Compound Name(1R,1aS,6aR)-4-[2-(difluoromethoxy)-4-(trifluoromethyl)phenoxy]-6-oxo-1a,6a-dihydro-1H-cyclopropa[a]indene-1-carboxylic acid
PubChem CID24855188
Molecular FormulaC19H11F5O5
Molecular Weight414.28 g/mol
Exact Mass414.05
IUPAC Name(1R,1aS,6aR)-4-[2-(difluoromethoxy)-4-(trifluoromethyl)phenoxy]-6-oxo-1a,6a-dihydro-1H-cyclopropa[a]indene-1-carboxylic acid
SMILESO=C(O)[C@H]1[C@@H]2C(=O)c3cc(Oc4ccc(C(F)(F)F)cc4OC(F)F)ccc3[C@H]12
InChIInChI=1S/C19H11F5O5/c20-18(21)29-12-5-7(19(22,23)24)1-4-11(12)28-8-2-3-9-10(6-8)16(25)14-13(9)15(14)17(26)27/h1-6,13-15,18H,(H,26,27)/t13-,14+,15+/m0/s1
InChIKeyKXHCNVCFWFRXML-RRFJBIMHSA-N
XLogP4.71
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.28
LogP ≤ 54.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (1R,1aS,6aR)-4-[2-(difluoromethoxy)-4-(trifluoromethyl)phenoxy]-6-oxo-1a,6a-dihydro-1H-cyclopropa[a]indene-1-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl (1R,6aR)-4-[2-(iodomethyl)-4-(trifluoromethyl)phenoxy]-6-oxo-1a,6a-dihydro-1H-cyclopropa[a]indene-1-carboxylate
CID 89323164
4-[4-tert-butyl-2-(difluoromethoxy)phenoxy]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-carboxylic acid
CID 24854805
trans-(1R,2R)-2-[3-[2-(difluoromethoxy)-4-(trifluoromethyl)phenoxy]phenoxy]cyclopropane-1-carboxylic acid
CID 71157688
2-[7-[2-(difluoromethoxy)-4-(trifluoromethyl)phenoxy]-4H-[1,2,4]triazolo[4,3-a]indol-4-yl]acetic acid
CID 24984234
(1R,1aR,7bS)-5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-methylidene-1a,7b-dihydro-1H-cyclopropa[c]chromene-1-carboxylic acid
CID 143583579
4-[2-methyl-4-(trifluoromethyl)phenoxy]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-carboxylic acid
CID 24854739
5-[(1S,1aS,6bS)-4-[2-(difluoromethoxy)-4-(trifluoromethyl)phenoxy]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-yl]-2H-tetrazole
CID 69203606
2-[(1S)-5-[2-(2,2-difluoroethoxy)-4-(trifluoromethyl)phenoxy]-2,3-dihydro-1H-inden-1-yl]acetic acid
CID 24983767
2-(3-chlorophenoxy)-5-(trifluoromethyl)benzoic acid
CID 63512626
6-[2-(difluoromethoxy)-5-methyl-4-(trifluoromethyl)phenoxy]-3-methyl-2,3-dihydro-1-benzofuran-2-carboxylic acid
CID 143583572
5-[2-bromo-4-(trifluoromethyl)phenoxy]-2-chlorobenzoic acid
CID 57194158
3-bromo-1-[2-(difluoromethoxy)-4-(trifluoromethyl)phenyl]propan-1-one
CID 134625137

Frequently Asked Questions

What is the IUPAC name of (1R,1aS,6aR)-4-[2-(difluoromethoxy)-4-(trifluoromethyl)phenoxy]-6-oxo-1a,6a-dihydro-1H-cyclopropa[a]indene-1-carboxylic acid?
The IUPAC name of (1R,1aS,6aR)-4-[2-(difluoromethoxy)-4-(trifluoromethyl)phenoxy]-6-oxo-1a,6a-dihydro-1H-cyclopropa[a]indene-1-carboxylic acid (CID 24855188) is (1R,1aS,6aR)-4-[2-(difluoromethoxy)-4-(trifluoromethyl)phenoxy]-6-oxo-1a,6a-dihydro-1H-cyclopropa[a]indene-1-carboxylic acid.
What is the SMILES notation for (1R,1aS,6aR)-4-[2-(difluoromethoxy)-4-(trifluoromethyl)phenoxy]-6-oxo-1a,6a-dihydro-1H-cyclopropa[a]indene-1-carboxylic acid?
The canonical SMILES for (1R,1aS,6aR)-4-[2-(difluoromethoxy)-4-(trifluoromethyl)phenoxy]-6-oxo-1a,6a-dihydro-1H-cyclopropa[a]indene-1-carboxylic acid is O=C(O)[C@H]1[C@@H]2C(=O)c3cc(Oc4ccc(C(F)(F)F)cc4OC(F)F)ccc3[C@H]12.
What is the InChIKey of (1R,1aS,6aR)-4-[2-(difluoromethoxy)-4-(trifluoromethyl)phenoxy]-6-oxo-1a,6a-dihydro-1H-cyclopropa[a]indene-1-carboxylic acid?
The InChIKey is KXHCNVCFWFRXML-RRFJBIMHSA-N. The full InChI is InChI=1S/C19H11F5O5/c20-18(21)29-12-5-7(19(22,23)24)1-4-11(12)28-8-2-3-9-10(6-8)16(25)14-13(9)15(14)17(26)27/h1-6,13-15,18H,(H,26,27)/t13-,14+,15+/m0/s1.
What are the key properties of (1R,1aS,6aR)-4-[2-(difluoromethoxy)-4-(trifluoromethyl)phenoxy]-6-oxo-1a,6a-dihydro-1H-cyclopropa[a]indene-1-carboxylic acid?
(1R,1aS,6aR)-4-[2-(difluoromethoxy)-4-(trifluoromethyl)phenoxy]-6-oxo-1a,6a-dihydro-1H-cyclopropa[a]indene-1-carboxylic acid has a molecular weight of 414.28 g/mol, XLogP of 4.71, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,1aS,6aR)-4-[2-(difluoromethoxy)-4-(trifluoromethyl)phenoxy]-6-oxo-1a,6a-dihydro-1H-cyclopropa[a]indene-1-carboxylic acid is sourced from PubChem (CID 24855188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).