(3S)-3-ethoxy-3-[4-[[(1R)-4-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]propanoic acid

C21H21F3O4 — CID 45107312

IUPAC(3S)-3-ethoxy-3-[4-[[(1R)-4-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]propanoic acid
SMILESCCO[C@@H](CC(=O)O)c1ccc(O[C@@H]2CCc3c2cccc3C(F)(F)F)cc1
InChIInChI=1S/C21H21F3O4/c1-2-27-19(12-20(25)26)13-6-8-14(9-7-13)28-18-11-10-15-16(18)4-3-5-17(15)21(22,23)24/h3-9,18-19H,2,10-12H2,1H3,(H,25,26)/t18-,19+/m1/s1
InChIKeyYHLQVQKZDZYMIP-MOPGFXCFSA-N
MW394.39 g/mol
LogP5.32
Rot. Bonds7

About (3S)-3-ethoxy-3-[4-[[(1R)-4-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]propanoic acid

(3S)-3-ethoxy-3-[4-[[(1R)-4-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]propanoic acid (PubChem CID 45107312) has the molecular formula C21H21F3O4 and a molecular weight of 394.39 g/mol. Its IUPAC name is (3S)-3-ethoxy-3-[4-[[(1R)-4-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]propanoic acid.

Molecular Properties

Compound Name(3S)-3-ethoxy-3-[4-[[(1R)-4-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]propanoic acid
PubChem CID45107312
Molecular FormulaC21H21F3O4
Molecular Weight394.39 g/mol
Exact Mass394.14
IUPAC Name(3S)-3-ethoxy-3-[4-[[(1R)-4-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]propanoic acid
SMILESCCO[C@@H](CC(=O)O)c1ccc(O[C@@H]2CCc3c2cccc3C(F)(F)F)cc1
InChIInChI=1S/C21H21F3O4/c1-2-27-19(12-20(25)26)13-6-8-14(9-7-13)28-18-11-10-15-16(18)4-3-5-17(15)21(22,23)24/h3-9,18-19H,2,10-12H2,1H3,(H,25,26)/t18-,19+/m1/s1
InChIKeyYHLQVQKZDZYMIP-MOPGFXCFSA-N
XLogP5.32
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.39
LogP ≤ 55.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-ethoxy-3-[4-[[(1R)-4-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]propanoic acid?
The IUPAC name of (3S)-3-ethoxy-3-[4-[[(1R)-4-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]propanoic acid (CID 45107312) is (3S)-3-ethoxy-3-[4-[[(1R)-4-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]propanoic acid.
What is the SMILES notation for (3S)-3-ethoxy-3-[4-[[(1R)-4-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]propanoic acid?
The canonical SMILES for (3S)-3-ethoxy-3-[4-[[(1R)-4-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]propanoic acid is CCO[C@@H](CC(=O)O)c1ccc(O[C@@H]2CCc3c2cccc3C(F)(F)F)cc1.
What is the InChIKey of (3S)-3-ethoxy-3-[4-[[(1R)-4-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]propanoic acid?
The InChIKey is YHLQVQKZDZYMIP-MOPGFXCFSA-N. The full InChI is InChI=1S/C21H21F3O4/c1-2-27-19(12-20(25)26)13-6-8-14(9-7-13)28-18-11-10-15-16(18)4-3-5-17(15)21(22,23)24/h3-9,18-19H,2,10-12H2,1H3,(H,25,26)/t18-,19+/m1/s1.
What are the key properties of (3S)-3-ethoxy-3-[4-[[(1R)-4-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]propanoic acid?
(3S)-3-ethoxy-3-[4-[[(1R)-4-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]propanoic acid has a molecular weight of 394.39 g/mol, XLogP of 5.32, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-ethoxy-3-[4-[[(1R)-4-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]propanoic acid is sourced from PubChem (CID 45107312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).