2-[(3S)-6-[[(1R)-4-(trifluoromethoxy)-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid

C20H17F3O5 — CID 57343794

IUPAC2-[(3S)-6-[[(1R)-4-(trifluoromethoxy)-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid
SMILESO=C(O)C[C@@H]1COc2cc(O[C@@H]3CCc4c(OC(F)(F)F)cccc43)ccc21
InChIInChI=1S/C20H17F3O5/c21-20(22,23)28-17-3-1-2-14-15(17)6-7-16(14)27-12-4-5-13-11(8-19(24)25)10-26-18(13)9-12/h1-5,9,11,16H,6-8,10H2,(H,24,25)/t11-,16-/m1/s1
InChIKeyJPTVXCRLVMYXGP-BDJLRTHQSA-N
MW394.35 g/mol
LogP4.60
Rot. Bonds5

About 2-[(3S)-6-[[(1R)-4-(trifluoromethoxy)-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid

2-[(3S)-6-[[(1R)-4-(trifluoromethoxy)-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid (PubChem CID 57343794) has the molecular formula C20H17F3O5 and a molecular weight of 394.35 g/mol. Its IUPAC name is 2-[(3S)-6-[[(1R)-4-(trifluoromethoxy)-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid.

Molecular Properties

Compound Name2-[(3S)-6-[[(1R)-4-(trifluoromethoxy)-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid
PubChem CID57343794
Molecular FormulaC20H17F3O5
Molecular Weight394.35 g/mol
Exact Mass394.10
IUPAC Name2-[(3S)-6-[[(1R)-4-(trifluoromethoxy)-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid
SMILESO=C(O)C[C@@H]1COc2cc(O[C@@H]3CCc4c(OC(F)(F)F)cccc43)ccc21
InChIInChI=1S/C20H17F3O5/c21-20(22,23)28-17-3-1-2-14-15(17)6-7-16(14)27-12-4-5-13-11(8-19(24)25)10-26-18(13)9-12/h1-5,9,11,16H,6-8,10H2,(H,24,25)/t11-,16-/m1/s1
InChIKeyJPTVXCRLVMYXGP-BDJLRTHQSA-N
XLogP4.60
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.35
LogP ≤ 54.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-[(3S)-6-[[(1R)-4-(trifluoromethoxy)-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-6-[[(1R)-4-(trifluoromethoxy)-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid?
The IUPAC name of 2-[(3S)-6-[[(1R)-4-(trifluoromethoxy)-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid (CID 57343794) is 2-[(3S)-6-[[(1R)-4-(trifluoromethoxy)-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid.
What is the SMILES notation for 2-[(3S)-6-[[(1R)-4-(trifluoromethoxy)-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid?
The canonical SMILES for 2-[(3S)-6-[[(1R)-4-(trifluoromethoxy)-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid is O=C(O)C[C@@H]1COc2cc(O[C@@H]3CCc4c(OC(F)(F)F)cccc43)ccc21.
What is the InChIKey of 2-[(3S)-6-[[(1R)-4-(trifluoromethoxy)-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid?
The InChIKey is JPTVXCRLVMYXGP-BDJLRTHQSA-N. The full InChI is InChI=1S/C20H17F3O5/c21-20(22,23)28-17-3-1-2-14-15(17)6-7-16(14)27-12-4-5-13-11(8-19(24)25)10-26-18(13)9-12/h1-5,9,11,16H,6-8,10H2,(H,24,25)/t11-,16-/m1/s1.
What are the key properties of 2-[(3S)-6-[[(1R)-4-(trifluoromethoxy)-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid?
2-[(3S)-6-[[(1R)-4-(trifluoromethoxy)-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid has a molecular weight of 394.35 g/mol, XLogP of 4.60, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S)-6-[[(1R)-4-(trifluoromethoxy)-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid is sourced from PubChem (CID 57343794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).