(3S)-3-ethoxy-3-[4-[[(1R)-6-hydroxy-4-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]propanoic acid

C21H21F3O5 — CID 53345563

IUPAC(3S)-3-ethoxy-3-[4-[[(1R)-6-hydroxy-4-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]propanoic acid
SMILESCCO[C@@H](CC(=O)O)c1ccc(O[C@@H]2CCc3c2cc(O)cc3C(F)(F)F)cc1
InChIInChI=1S/C21H21F3O5/c1-2-28-19(11-20(26)27)12-3-5-14(6-4-12)29-18-8-7-15-16(18)9-13(25)10-17(15)21(22,23)24/h3-6,9-10,18-19,25H,2,7-8,11H2,1H3,(H,26,27)/t18-,19+/m1/s1
InChIKeyYUFYAEXSFXXKJV-MOPGFXCFSA-N
MW410.39 g/mol
LogP5.03
Rot. Bonds7

About (3S)-3-ethoxy-3-[4-[[(1R)-6-hydroxy-4-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]propanoic acid

(3S)-3-ethoxy-3-[4-[[(1R)-6-hydroxy-4-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]propanoic acid (PubChem CID 53345563) has the molecular formula C21H21F3O5 and a molecular weight of 410.39 g/mol. Its IUPAC name is (3S)-3-ethoxy-3-[4-[[(1R)-6-hydroxy-4-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]propanoic acid.

Molecular Properties

Compound Name(3S)-3-ethoxy-3-[4-[[(1R)-6-hydroxy-4-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]propanoic acid
PubChem CID53345563
Molecular FormulaC21H21F3O5
Molecular Weight410.39 g/mol
Exact Mass410.13
IUPAC Name(3S)-3-ethoxy-3-[4-[[(1R)-6-hydroxy-4-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]propanoic acid
SMILESCCO[C@@H](CC(=O)O)c1ccc(O[C@@H]2CCc3c2cc(O)cc3C(F)(F)F)cc1
InChIInChI=1S/C21H21F3O5/c1-2-28-19(11-20(26)27)12-3-5-14(6-4-12)29-18-8-7-15-16(18)9-13(25)10-17(15)21(22,23)24/h3-6,9-10,18-19,25H,2,7-8,11H2,1H3,(H,26,27)/t18-,19+/m1/s1
InChIKeyYUFYAEXSFXXKJV-MOPGFXCFSA-N
XLogP5.03
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.39
LogP ≤ 55.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-ethoxy-3-[4-[[(1R)-6-hydroxy-4-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]propanoic acid?
The IUPAC name of (3S)-3-ethoxy-3-[4-[[(1R)-6-hydroxy-4-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]propanoic acid (CID 53345563) is (3S)-3-ethoxy-3-[4-[[(1R)-6-hydroxy-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)-6-hydroxy-4-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]propanoic acid?
The canonical SMILES for (3S)-3-ethoxy-3-[4-[[(1R)-6-hydroxy-4-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]propanoic acid is CCO[C@@H](CC(=O)O)c1ccc(O[C@@H]2CCc3c2cc(O)cc3C(F)(F)F)cc1.
What is the InChIKey of (3S)-3-ethoxy-3-[4-[[(1R)-6-hydroxy-4-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]propanoic acid?
The InChIKey is YUFYAEXSFXXKJV-MOPGFXCFSA-N. The full InChI is InChI=1S/C21H21F3O5/c1-2-28-19(11-20(26)27)12-3-5-14(6-4-12)29-18-8-7-15-16(18)9-13(25)10-17(15)21(22,23)24/h3-6,9-10,18-19,25H,2,7-8,11H2,1H3,(H,26,27)/t18-,19+/m1/s1.
What are the key properties of (3S)-3-ethoxy-3-[4-[[(1R)-6-hydroxy-4-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]propanoic acid?
(3S)-3-ethoxy-3-[4-[[(1R)-6-hydroxy-4-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]propanoic acid has a molecular weight of 410.39 g/mol, XLogP of 5.03, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-ethoxy-3-[4-[[(1R)-6-hydroxy-4-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]propanoic acid is sourced from PubChem (CID 53345563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).