2-[(3S)-6-[[(1R)-7-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid

C20H17F3O4 — CID 57343891

IUPAC2-[(3S)-6-[[(1R)-7-(trifluoromethyl)-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]3CCc4cccc(C(F)(F)F)c43)ccc21
InChIInChI=1S/C20H17F3O4/c21-20(22,23)15-3-1-2-11-4-7-16(19(11)15)27-13-5-6-14-12(8-18(24)25)10-26-17(14)9-13/h1-3,5-6,9,12,16H,4,7-8,10H2,(H,24,25)/t12-,16-/m1/s1
InChIKeyKNLCPCZKMBANFD-MLGOLLRUSA-N
MW378.35 g/mol
LogP4.72
Rot. Bonds4

About 2-[(3S)-6-[[(1R)-7-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid

2-[(3S)-6-[[(1R)-7-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid (PubChem CID 57343891) has the molecular formula C20H17F3O4 and a molecular weight of 378.35 g/mol. Its IUPAC name is 2-[(3S)-6-[[(1R)-7-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid.

Molecular Properties

Compound Name2-[(3S)-6-[[(1R)-7-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid
PubChem CID57343891
Molecular FormulaC20H17F3O4
Molecular Weight378.35 g/mol
Exact Mass378.11
IUPAC Name2-[(3S)-6-[[(1R)-7-(trifluoromethyl)-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]3CCc4cccc(C(F)(F)F)c43)ccc21
InChIInChI=1S/C20H17F3O4/c21-20(22,23)15-3-1-2-11-4-7-16(19(11)15)27-13-5-6-14-12(8-18(24)25)10-26-17(14)9-13/h1-3,5-6,9,12,16H,4,7-8,10H2,(H,24,25)/t12-,16-/m1/s1
InChIKeyKNLCPCZKMBANFD-MLGOLLRUSA-N
XLogP4.72
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.35
LogP ≤ 54.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-6-[[(1R)-7-(trifluoromethyl)-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)-7-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid (CID 57343891) is 2-[(3S)-6-[[(1R)-7-(trifluoromethyl)-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)-7-(trifluoromethyl)-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)-7-(trifluoromethyl)-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]3CCc4cccc(C(F)(F)F)c43)ccc21.
What is the InChIKey of 2-[(3S)-6-[[(1R)-7-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid?
The InChIKey is KNLCPCZKMBANFD-MLGOLLRUSA-N. The full InChI is InChI=1S/C20H17F3O4/c21-20(22,23)15-3-1-2-11-4-7-16(19(11)15)27-13-5-6-14-12(8-18(24)25)10-26-17(14)9-13/h1-3,5-6,9,12,16H,4,7-8,10H2,(H,24,25)/t12-,16-/m1/s1.
What are the key properties of 2-[(3S)-6-[[(1R)-7-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid?
2-[(3S)-6-[[(1R)-7-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid has a molecular weight of 378.35 g/mol, XLogP of 4.72, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S)-6-[[(1R)-7-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid is sourced from PubChem (CID 57343891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).