2-[(3S)-6-[[(1R)-7-fluoro-4-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid

C20H16F4O4 — CID 57343890

IUPAC2-[(3S)-6-[[(1R)-7-fluoro-4-(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]3CCc4c(C(F)(F)F)ccc(F)c43)ccc21
InChIInChI=1S/C20H16F4O4/c21-15-5-4-14(20(22,23)24)13-3-6-16(19(13)15)28-11-1-2-12-10(7-18(25)26)9-27-17(12)8-11/h1-2,4-5,8,10,16H,3,6-7,9H2,(H,25,26)/t10-,16-/m1/s1
InChIKeyALZFTCWKUOPYNS-QLJPJBMISA-N
MW396.34 g/mol
LogP4.86
Rot. Bonds4

About 2-[(3S)-6-[[(1R)-7-fluoro-4-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid

2-[(3S)-6-[[(1R)-7-fluoro-4-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid (PubChem CID 57343890) has the molecular formula C20H16F4O4 and a molecular weight of 396.34 g/mol. Its IUPAC name is 2-[(3S)-6-[[(1R)-7-fluoro-4-(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-fluoro-4-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid
PubChem CID57343890
Molecular FormulaC20H16F4O4
Molecular Weight396.34 g/mol
Exact Mass396.10
IUPAC Name2-[(3S)-6-[[(1R)-7-fluoro-4-(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]3CCc4c(C(F)(F)F)ccc(F)c43)ccc21
InChIInChI=1S/C20H16F4O4/c21-15-5-4-14(20(22,23)24)13-3-6-16(19(13)15)28-11-1-2-12-10(7-18(25)26)9-27-17(12)8-11/h1-2,4-5,8,10,16H,3,6-7,9H2,(H,25,26)/t10-,16-/m1/s1
InChIKeyALZFTCWKUOPYNS-QLJPJBMISA-N
XLogP4.86
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.34
LogP ≤ 54.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-[(3S)-6-[[(1R)-7-fluoro-4-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-6-[[(1R)-7-fluoro-4-(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-fluoro-4-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid (CID 57343890) is 2-[(3S)-6-[[(1R)-7-fluoro-4-(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-fluoro-4-(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-fluoro-4-(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]3CCc4c(C(F)(F)F)ccc(F)c43)ccc21.
What is the InChIKey of 2-[(3S)-6-[[(1R)-7-fluoro-4-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid?
The InChIKey is ALZFTCWKUOPYNS-QLJPJBMISA-N. The full InChI is InChI=1S/C20H16F4O4/c21-15-5-4-14(20(22,23)24)13-3-6-16(19(13)15)28-11-1-2-12-10(7-18(25)26)9-27-17(12)8-11/h1-2,4-5,8,10,16H,3,6-7,9H2,(H,25,26)/t10-,16-/m1/s1.
What are the key properties of 2-[(3S)-6-[[(1R)-7-fluoro-4-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid?
2-[(3S)-6-[[(1R)-7-fluoro-4-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid has a molecular weight of 396.34 g/mol, XLogP of 4.86, 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-fluoro-4-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid is sourced from PubChem (CID 57343890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).