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

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

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Related Compounds

Estrone acetate
CID 92846
biphenyl-indanone A
CID 9868580
DS-1558
CID 45107312
Amg-837
CID 46854655
(S)-3-Cyclopropyl-3-(3-((2-(5,5-dimethylcyclopent-1-en-1-yl)-2'-fluoro-5'-methoxy-[1,1'-biphenyl]-4-yl)methoxy)phenyl)propanoic acid
CID 57706778
2-[(1S)-5-[3-(4-phenoxy-2-propylphenoxy)propoxy]-2,3-dihydro-1H-inden-1-yl]acetic acid
CID 10004438
2-[(1S)-5-{3-[2-propyl-4-(trifluoromethyl)phenoxy]propoxy}-2,3-dihydro-1H-inden-1-yl]acetic acid
CID 10455681
2-[(1S)-5-(3-phenoxypropoxy)-2,3-dihydro-1H-inden-1-yl]acetic acid
CID 16110418
2-[(1S)-5-{3-[4-(trifluoromethyl)phenoxy]propoxy}-2,3-dihydro-1H-inden-1-yl]acetic acid
CID 16110419
2-[(1S)-5-[3-(4-methoxyphenoxy)propoxy]-2,3-dihydro-1H-inden-1-yl]acetic acid
CID 16110420
2-[(1S)-5-[3-(4-ethoxyphenoxy)propoxy]-2,3-dihydro-1H-inden-1-yl]acetic acid
CID 16110421
2-[(1S)-5-[3-(4-phenylphenoxy)propoxy]-2,3-dihydro-1H-inden-1-yl]acetic acid
CID 16110422

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).