3-[[3-oxo-7-[3-(trifluoromethyl)phenyl]-1,2-dihydroinden-2-yl]methyl]benzoic acid

C24H17F3O3 — CID 86279711

IUPAC3-[[3-oxo-7-[3-(trifluoromethyl)phenyl]-1,2-dihydroinden-2-yl]methyl]benzoic acid
SMILESO=C(O)c1cccc(CC2Cc3c(cccc3-c3cccc(C(F)(F)F)c3)C2=O)c1
InChIInChI=1S/C24H17F3O3/c25-24(26,27)18-7-2-5-15(12-18)19-8-3-9-20-21(19)13-17(22(20)28)11-14-4-1-6-16(10-14)23(29)30/h1-10,12,17H,11,13H2,(H,29,30)
InChIKeyMWGIMOQHXCOOBN-UHFFFAOYSA-N
MW410.39 g/mol
LogP5.67
Rot. Bonds4

About 3-[[3-oxo-7-[3-(trifluoromethyl)phenyl]-1,2-dihydroinden-2-yl]methyl]benzoic acid

3-[[3-oxo-7-[3-(trifluoromethyl)phenyl]-1,2-dihydroinden-2-yl]methyl]benzoic acid (PubChem CID 86279711) has the molecular formula C24H17F3O3 and a molecular weight of 410.39 g/mol. Its IUPAC name is 3-[[3-oxo-7-[3-(trifluoromethyl)phenyl]-1,2-dihydroinden-2-yl]methyl]benzoic acid.

Molecular Properties

Compound Name3-[[3-oxo-7-[3-(trifluoromethyl)phenyl]-1,2-dihydroinden-2-yl]methyl]benzoic acid
PubChem CID86279711
Molecular FormulaC24H17F3O3
Molecular Weight410.39 g/mol
Exact Mass410.11
IUPAC Name3-[[3-oxo-7-[3-(trifluoromethyl)phenyl]-1,2-dihydroinden-2-yl]methyl]benzoic acid
SMILESO=C(O)c1cccc(CC2Cc3c(cccc3-c3cccc(C(F)(F)F)c3)C2=O)c1
InChIInChI=1S/C24H17F3O3/c25-24(26,27)18-7-2-5-15(12-18)19-8-3-9-20-21(19)13-17(22(20)28)11-14-4-1-6-16(10-14)23(29)30/h1-10,12,17H,11,13H2,(H,29,30)
InChIKeyMWGIMOQHXCOOBN-UHFFFAOYSA-N
XLogP5.67
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.39
LogP ≤ 55.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-[[3-oxo-7-[3-(trifluoromethyl)phenyl]-1,2-dihydroinden-2-yl]methyl]benzoic acid?
The IUPAC name of 3-[[3-oxo-7-[3-(trifluoromethyl)phenyl]-1,2-dihydroinden-2-yl]methyl]benzoic acid (CID 86279711) is 3-[[3-oxo-7-[3-(trifluoromethyl)phenyl]-1,2-dihydroinden-2-yl]methyl]benzoic acid.
What is the SMILES notation for 3-[[3-oxo-7-[3-(trifluoromethyl)phenyl]-1,2-dihydroinden-2-yl]methyl]benzoic acid?
The canonical SMILES for 3-[[3-oxo-7-[3-(trifluoromethyl)phenyl]-1,2-dihydroinden-2-yl]methyl]benzoic acid is O=C(O)c1cccc(CC2Cc3c(cccc3-c3cccc(C(F)(F)F)c3)C2=O)c1.
What is the InChIKey of 3-[[3-oxo-7-[3-(trifluoromethyl)phenyl]-1,2-dihydroinden-2-yl]methyl]benzoic acid?
The InChIKey is MWGIMOQHXCOOBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17F3O3/c25-24(26,27)18-7-2-5-15(12-18)19-8-3-9-20-21(19)13-17(22(20)28)11-14-4-1-6-16(10-14)23(29)30/h1-10,12,17H,11,13H2,(H,29,30).
What are the key properties of 3-[[3-oxo-7-[3-(trifluoromethyl)phenyl]-1,2-dihydroinden-2-yl]methyl]benzoic acid?
3-[[3-oxo-7-[3-(trifluoromethyl)phenyl]-1,2-dihydroinden-2-yl]methyl]benzoic acid has a molecular weight of 410.39 g/mol, XLogP of 5.67, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-oxo-7-[3-(trifluoromethyl)phenyl]-1,2-dihydroinden-2-yl]methyl]benzoic acid is sourced from PubChem (CID 86279711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).