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

C21H21F3O5 — CID 45107323

IUPAC(3S)-3-ethoxy-3-[4-[[(1R)-4-(trifluoromethoxy)-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]propanoic acid
SMILESCCO[C@@H](CC(=O)O)c1ccc(O[C@@H]2CCc3c(OC(F)(F)F)cccc32)cc1
InChIInChI=1S/C21H21F3O5/c1-2-27-19(12-20(25)26)13-6-8-14(9-7-13)28-17-11-10-16-15(17)4-3-5-18(16)29-21(22,23)24/h3-9,17,19H,2,10-12H2,1H3,(H,25,26)/t17-,19+/m1/s1
InChIKeyROWRXYULWPJJTI-MJGOQNOKSA-N
MW410.39 g/mol
LogP5.20
Rot. Bonds8

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

(3S)-3-ethoxy-3-[4-[[(1R)-4-(trifluoromethoxy)-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]propanoic acid (PubChem CID 45107323) has the molecular formula C21H21F3O5 and a molecular weight of 410.39 g/mol. Its IUPAC name is (3S)-3-ethoxy-3-[4-[[(1R)-4-(trifluoromethoxy)-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]propanoic acid.

Molecular Properties

Compound Name(3S)-3-ethoxy-3-[4-[[(1R)-4-(trifluoromethoxy)-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]propanoic acid
PubChem CID45107323
Molecular FormulaC21H21F3O5
Molecular Weight410.39 g/mol
Exact Mass410.13
IUPAC Name(3S)-3-ethoxy-3-[4-[[(1R)-4-(trifluoromethoxy)-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]propanoic acid
SMILESCCO[C@@H](CC(=O)O)c1ccc(O[C@@H]2CCc3c(OC(F)(F)F)cccc32)cc1
InChIInChI=1S/C21H21F3O5/c1-2-27-19(12-20(25)26)13-6-8-14(9-7-13)28-17-11-10-16-15(17)4-3-5-18(16)29-21(22,23)24/h3-9,17,19H,2,10-12H2,1H3,(H,25,26)/t17-,19+/m1/s1
InChIKeyROWRXYULWPJJTI-MJGOQNOKSA-N
XLogP5.20
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.39
LogP ≤ 55.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-ethoxy-3-[4-[[(1R)-4-(trifluoromethoxy)-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]propanoic acid?
The IUPAC name of (3S)-3-ethoxy-3-[4-[[(1R)-4-(trifluoromethoxy)-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]propanoic acid (CID 45107323) is (3S)-3-ethoxy-3-[4-[[(1R)-4-(trifluoromethoxy)-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]propanoic acid.
What is the SMILES notation for (3S)-3-ethoxy-3-[4-[[(1R)-4-(trifluoromethoxy)-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]propanoic acid?
The canonical SMILES for (3S)-3-ethoxy-3-[4-[[(1R)-4-(trifluoromethoxy)-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]propanoic acid is CCO[C@@H](CC(=O)O)c1ccc(O[C@@H]2CCc3c(OC(F)(F)F)cccc32)cc1.
What is the InChIKey of (3S)-3-ethoxy-3-[4-[[(1R)-4-(trifluoromethoxy)-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]propanoic acid?
The InChIKey is ROWRXYULWPJJTI-MJGOQNOKSA-N. The full InChI is InChI=1S/C21H21F3O5/c1-2-27-19(12-20(25)26)13-6-8-14(9-7-13)28-17-11-10-16-15(17)4-3-5-18(16)29-21(22,23)24/h3-9,17,19H,2,10-12H2,1H3,(H,25,26)/t17-,19+/m1/s1.
What are the key properties of (3S)-3-ethoxy-3-[4-[[(1R)-4-(trifluoromethoxy)-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]propanoic acid?
(3S)-3-ethoxy-3-[4-[[(1R)-4-(trifluoromethoxy)-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]propanoic acid has a molecular weight of 410.39 g/mol, XLogP of 5.20, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-ethoxy-3-[4-[[(1R)-4-(trifluoromethoxy)-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]propanoic acid is sourced from PubChem (CID 45107323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).