2-[(1S)-5-[4-methoxycarbonyl-2-(trifluoromethyl)phenoxy]-2,3-dihydro-1H-inden-1-yl]acetic acid

C20H17F3O5 — CID 24985210

IUPAC2-[(1S)-5-[4-methoxycarbonyl-2-(trifluoromethyl)phenoxy]-2,3-dihydro-1H-inden-1-yl]acetic acid
SMILESCOC(=O)c1ccc(Oc2ccc3c(c2)CC[C@H]3CC(=O)O)c(C(F)(F)F)c1
InChIInChI=1S/C20H17F3O5/c1-27-19(26)13-4-7-17(16(9-13)20(21,22)23)28-14-5-6-15-11(8-14)2-3-12(15)10-18(24)25/h4-9,12H,2-3,10H2,1H3,(H,24,25)/t12-/m0/s1
InChIKeyWAUPQLWRPGGVMP-LBPRGKRZSA-N
MW394.35 g/mol
LogP4.79
Rot. Bonds5

About 2-[(1S)-5-[4-methoxycarbonyl-2-(trifluoromethyl)phenoxy]-2,3-dihydro-1H-inden-1-yl]acetic acid

2-[(1S)-5-[4-methoxycarbonyl-2-(trifluoromethyl)phenoxy]-2,3-dihydro-1H-inden-1-yl]acetic acid (PubChem CID 24985210) has the molecular formula C20H17F3O5 and a molecular weight of 394.35 g/mol. Its IUPAC name is 2-[(1S)-5-[4-methoxycarbonyl-2-(trifluoromethyl)phenoxy]-2,3-dihydro-1H-inden-1-yl]acetic acid.

Molecular Properties

Compound Name2-[(1S)-5-[4-methoxycarbonyl-2-(trifluoromethyl)phenoxy]-2,3-dihydro-1H-inden-1-yl]acetic acid
PubChem CID24985210
Molecular FormulaC20H17F3O5
Molecular Weight394.35 g/mol
Exact Mass394.10
IUPAC Name2-[(1S)-5-[4-methoxycarbonyl-2-(trifluoromethyl)phenoxy]-2,3-dihydro-1H-inden-1-yl]acetic acid
SMILESCOC(=O)c1ccc(Oc2ccc3c(c2)CC[C@H]3CC(=O)O)c(C(F)(F)F)c1
InChIInChI=1S/C20H17F3O5/c1-27-19(26)13-4-7-17(16(9-13)20(21,22)23)28-14-5-6-15-11(8-14)2-3-12(15)10-18(24)25/h4-9,12H,2-3,10H2,1H3,(H,24,25)/t12-/m0/s1
InChIKeyWAUPQLWRPGGVMP-LBPRGKRZSA-N
XLogP4.79
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.35
LogP ≤ 54.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(1S)-5-[4-methoxycarbonyl-2-(trifluoromethyl)phenoxy]-2,3-dihydro-1H-inden-1-yl]acetic acid?
The IUPAC name of 2-[(1S)-5-[4-methoxycarbonyl-2-(trifluoromethyl)phenoxy]-2,3-dihydro-1H-inden-1-yl]acetic acid (CID 24985210) is 2-[(1S)-5-[4-methoxycarbonyl-2-(trifluoromethyl)phenoxy]-2,3-dihydro-1H-inden-1-yl]acetic acid.
What is the SMILES notation for 2-[(1S)-5-[4-methoxycarbonyl-2-(trifluoromethyl)phenoxy]-2,3-dihydro-1H-inden-1-yl]acetic acid?
The canonical SMILES for 2-[(1S)-5-[4-methoxycarbonyl-2-(trifluoromethyl)phenoxy]-2,3-dihydro-1H-inden-1-yl]acetic acid is COC(=O)c1ccc(Oc2ccc3c(c2)CC[C@H]3CC(=O)O)c(C(F)(F)F)c1.
What is the InChIKey of 2-[(1S)-5-[4-methoxycarbonyl-2-(trifluoromethyl)phenoxy]-2,3-dihydro-1H-inden-1-yl]acetic acid?
The InChIKey is WAUPQLWRPGGVMP-LBPRGKRZSA-N. The full InChI is InChI=1S/C20H17F3O5/c1-27-19(26)13-4-7-17(16(9-13)20(21,22)23)28-14-5-6-15-11(8-14)2-3-12(15)10-18(24)25/h4-9,12H,2-3,10H2,1H3,(H,24,25)/t12-/m0/s1.
What are the key properties of 2-[(1S)-5-[4-methoxycarbonyl-2-(trifluoromethyl)phenoxy]-2,3-dihydro-1H-inden-1-yl]acetic acid?
2-[(1S)-5-[4-methoxycarbonyl-2-(trifluoromethyl)phenoxy]-2,3-dihydro-1H-inden-1-yl]acetic acid has a molecular weight of 394.35 g/mol, XLogP of 4.79, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S)-5-[4-methoxycarbonyl-2-(trifluoromethyl)phenoxy]-2,3-dihydro-1H-inden-1-yl]acetic acid is sourced from PubChem (CID 24985210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).