2-[5-[[3-[4-(trifluoromethyl)phenyl]phenyl]methoxy]-2,3-dihydro-1H-inden-1-yl]acetic acid

C25H21F3O3 — CID 58990641

IUPAC2-[5-[[3-[4-(trifluoromethyl)phenyl]phenyl]methoxy]-2,3-dihydro-1H-inden-1-yl]acetic acid
SMILESO=C(O)CC1CCc2cc(OCc3cccc(-c4ccc(C(F)(F)F)cc4)c3)ccc21
InChIInChI=1S/C25H21F3O3/c26-25(27,28)21-8-6-17(7-9-21)18-3-1-2-16(12-18)15-31-22-10-11-23-19(13-22)4-5-20(23)14-24(29)30/h1-3,6-13,20H,4-5,14-15H2,(H,29,30)
InChIKeyKJUHFZKDICYAET-UHFFFAOYSA-N
MW426.43 g/mol
LogP6.46
Rot. Bonds6

About 2-[5-[[3-[4-(trifluoromethyl)phenyl]phenyl]methoxy]-2,3-dihydro-1H-inden-1-yl]acetic acid

2-[5-[[3-[4-(trifluoromethyl)phenyl]phenyl]methoxy]-2,3-dihydro-1H-inden-1-yl]acetic acid (PubChem CID 58990641) has the molecular formula C25H21F3O3 and a molecular weight of 426.43 g/mol. Its IUPAC name is 2-[5-[[3-[4-(trifluoromethyl)phenyl]phenyl]methoxy]-2,3-dihydro-1H-inden-1-yl]acetic acid.

Molecular Properties

Compound Name2-[5-[[3-[4-(trifluoromethyl)phenyl]phenyl]methoxy]-2,3-dihydro-1H-inden-1-yl]acetic acid
PubChem CID58990641
Molecular FormulaC25H21F3O3
Molecular Weight426.43 g/mol
Exact Mass426.14
IUPAC Name2-[5-[[3-[4-(trifluoromethyl)phenyl]phenyl]methoxy]-2,3-dihydro-1H-inden-1-yl]acetic acid
SMILESO=C(O)CC1CCc2cc(OCc3cccc(-c4ccc(C(F)(F)F)cc4)c3)ccc21
InChIInChI=1S/C25H21F3O3/c26-25(27,28)21-8-6-17(7-9-21)18-3-1-2-16(12-18)15-31-22-10-11-23-19(13-22)4-5-20(23)14-24(29)30/h1-3,6-13,20H,4-5,14-15H2,(H,29,30)
InChIKeyKJUHFZKDICYAET-UHFFFAOYSA-N
XLogP6.46
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.43
LogP ≤ 56.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[5-[[3-[4-(trifluoromethyl)phenyl]phenyl]methoxy]-2,3-dihydro-1H-inden-1-yl]acetic acid?
The IUPAC name of 2-[5-[[3-[4-(trifluoromethyl)phenyl]phenyl]methoxy]-2,3-dihydro-1H-inden-1-yl]acetic acid (CID 58990641) is 2-[5-[[3-[4-(trifluoromethyl)phenyl]phenyl]methoxy]-2,3-dihydro-1H-inden-1-yl]acetic acid.
What is the SMILES notation for 2-[5-[[3-[4-(trifluoromethyl)phenyl]phenyl]methoxy]-2,3-dihydro-1H-inden-1-yl]acetic acid?
The canonical SMILES for 2-[5-[[3-[4-(trifluoromethyl)phenyl]phenyl]methoxy]-2,3-dihydro-1H-inden-1-yl]acetic acid is O=C(O)CC1CCc2cc(OCc3cccc(-c4ccc(C(F)(F)F)cc4)c3)ccc21.
What is the InChIKey of 2-[5-[[3-[4-(trifluoromethyl)phenyl]phenyl]methoxy]-2,3-dihydro-1H-inden-1-yl]acetic acid?
The InChIKey is KJUHFZKDICYAET-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21F3O3/c26-25(27,28)21-8-6-17(7-9-21)18-3-1-2-16(12-18)15-31-22-10-11-23-19(13-22)4-5-20(23)14-24(29)30/h1-3,6-13,20H,4-5,14-15H2,(H,29,30).
What are the key properties of 2-[5-[[3-[4-(trifluoromethyl)phenyl]phenyl]methoxy]-2,3-dihydro-1H-inden-1-yl]acetic acid?
2-[5-[[3-[4-(trifluoromethyl)phenyl]phenyl]methoxy]-2,3-dihydro-1H-inden-1-yl]acetic acid has a molecular weight of 426.43 g/mol, XLogP of 6.46, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[[3-[4-(trifluoromethyl)phenyl]phenyl]methoxy]-2,3-dihydro-1H-inden-1-yl]acetic acid is sourced from PubChem (CID 58990641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).