2-[5-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-2,3-dihydro-1H-inden-1-yl]acetic acid

C17H13ClF3NO3 — CID 24985894

IUPAC2-[5-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-2,3-dihydro-1H-inden-1-yl]acetic acid
SMILESO=C(O)CC1CCc2cc(Oc3ncc(C(F)(F)F)cc3Cl)ccc21
InChIInChI=1S/C17H13ClF3NO3/c18-14-7-11(17(19,20)21)8-22-16(14)25-12-3-4-13-9(5-12)1-2-10(13)6-15(23)24/h3-5,7-8,10H,1-2,6H2,(H,23,24)
InChIKeyZZWMRVHZKSGYDA-UHFFFAOYSA-N
MW371.74 g/mol
LogP5.05
Rot. Bonds4

About 2-[5-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-2,3-dihydro-1H-inden-1-yl]acetic acid

2-[5-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-2,3-dihydro-1H-inden-1-yl]acetic acid (PubChem CID 24985894) has the molecular formula C17H13ClF3NO3 and a molecular weight of 371.74 g/mol. Its IUPAC name is 2-[5-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-2,3-dihydro-1H-inden-1-yl]acetic acid.

Molecular Properties

Compound Name2-[5-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-2,3-dihydro-1H-inden-1-yl]acetic acid
PubChem CID24985894
Molecular FormulaC17H13ClF3NO3
Molecular Weight371.74 g/mol
Exact Mass371.05
IUPAC Name2-[5-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-2,3-dihydro-1H-inden-1-yl]acetic acid
SMILESO=C(O)CC1CCc2cc(Oc3ncc(C(F)(F)F)cc3Cl)ccc21
InChIInChI=1S/C17H13ClF3NO3/c18-14-7-11(17(19,20)21)8-22-16(14)25-12-3-4-13-9(5-12)1-2-10(13)6-15(23)24/h3-5,7-8,10H,1-2,6H2,(H,23,24)
InChIKeyZZWMRVHZKSGYDA-UHFFFAOYSA-N
XLogP5.05
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500371.74
LogP ≤ 55.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[5-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-2,3-dihydro-1H-inden-1-yl]acetic acid?
The IUPAC name of 2-[5-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-2,3-dihydro-1H-inden-1-yl]acetic acid (CID 24985894) is 2-[5-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-2,3-dihydro-1H-inden-1-yl]acetic acid.
What is the SMILES notation for 2-[5-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-2,3-dihydro-1H-inden-1-yl]acetic acid?
The canonical SMILES for 2-[5-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-2,3-dihydro-1H-inden-1-yl]acetic acid is O=C(O)CC1CCc2cc(Oc3ncc(C(F)(F)F)cc3Cl)ccc21.
What is the InChIKey of 2-[5-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-2,3-dihydro-1H-inden-1-yl]acetic acid?
The InChIKey is ZZWMRVHZKSGYDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13ClF3NO3/c18-14-7-11(17(19,20)21)8-22-16(14)25-12-3-4-13-9(5-12)1-2-10(13)6-15(23)24/h3-5,7-8,10H,1-2,6H2,(H,23,24).
What are the key properties of 2-[5-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-2,3-dihydro-1H-inden-1-yl]acetic acid?
2-[5-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-2,3-dihydro-1H-inden-1-yl]acetic acid has a molecular weight of 371.74 g/mol, XLogP of 5.05, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-2,3-dihydro-1H-inden-1-yl]acetic acid is sourced from PubChem (CID 24985894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).