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

C21H20F4O4 — CID 45107321

IUPAC(3S)-3-ethoxy-3-[4-[[(1R)-6-fluoro-4-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]propanoic acid
SMILESCCO[C@@H](CC(=O)O)c1ccc(O[C@@H]2CCc3c2cc(F)cc3C(F)(F)F)cc1
InChIInChI=1S/C21H20F4O4/c1-2-28-19(11-20(26)27)12-3-5-14(6-4-12)29-18-8-7-15-16(18)9-13(22)10-17(15)21(23,24)25/h3-6,9-10,18-19H,2,7-8,11H2,1H3,(H,26,27)/t18-,19+/m1/s1
InChIKeyFKBWYCLIUCURJO-MOPGFXCFSA-N
MW412.38 g/mol
LogP5.46
Rot. Bonds7

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

(3S)-3-ethoxy-3-[4-[[(1R)-6-fluoro-4-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]propanoic acid (PubChem CID 45107321) has the molecular formula C21H20F4O4 and a molecular weight of 412.38 g/mol. Its IUPAC name is (3S)-3-ethoxy-3-[4-[[(1R)-6-fluoro-4-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]propanoic acid.

Molecular Properties

Compound Name(3S)-3-ethoxy-3-[4-[[(1R)-6-fluoro-4-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]propanoic acid
PubChem CID45107321
Molecular FormulaC21H20F4O4
Molecular Weight412.38 g/mol
Exact Mass412.13
IUPAC Name(3S)-3-ethoxy-3-[4-[[(1R)-6-fluoro-4-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]propanoic acid
SMILESCCO[C@@H](CC(=O)O)c1ccc(O[C@@H]2CCc3c2cc(F)cc3C(F)(F)F)cc1
InChIInChI=1S/C21H20F4O4/c1-2-28-19(11-20(26)27)12-3-5-14(6-4-12)29-18-8-7-15-16(18)9-13(22)10-17(15)21(23,24)25/h3-6,9-10,18-19H,2,7-8,11H2,1H3,(H,26,27)/t18-,19+/m1/s1
InChIKeyFKBWYCLIUCURJO-MOPGFXCFSA-N
XLogP5.46
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.38
LogP ≤ 55.46
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)-6-fluoro-4-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]propanoic acid?
The IUPAC name of (3S)-3-ethoxy-3-[4-[[(1R)-6-fluoro-4-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]propanoic acid (CID 45107321) is (3S)-3-ethoxy-3-[4-[[(1R)-6-fluoro-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-fluoro-4-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]propanoic acid?
The canonical SMILES for (3S)-3-ethoxy-3-[4-[[(1R)-6-fluoro-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(F)cc3C(F)(F)F)cc1.
What is the InChIKey of (3S)-3-ethoxy-3-[4-[[(1R)-6-fluoro-4-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]propanoic acid?
The InChIKey is FKBWYCLIUCURJO-MOPGFXCFSA-N. The full InChI is InChI=1S/C21H20F4O4/c1-2-28-19(11-20(26)27)12-3-5-14(6-4-12)29-18-8-7-15-16(18)9-13(22)10-17(15)21(23,24)25/h3-6,9-10,18-19H,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-fluoro-4-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]propanoic acid?
(3S)-3-ethoxy-3-[4-[[(1R)-6-fluoro-4-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]propanoic acid has a molecular weight of 412.38 g/mol, XLogP of 5.46, 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)-6-fluoro-4-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]propanoic acid is sourced from PubChem (CID 45107321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).