3-[1-oxo-2-[[3-(trifluoromethyl)phenyl]methyl]-3H-isoindol-4-yl]benzoic acid

C23H16F3NO3 — CID 67187819

IUPAC3-[1-oxo-2-[[3-(trifluoromethyl)phenyl]methyl]-3H-isoindol-4-yl]benzoic acid
SMILESO=C(O)c1cccc(-c2cccc3c2CN(Cc2cccc(C(F)(F)F)c2)C3=O)c1
InChIInChI=1S/C23H16F3NO3/c24-23(25,26)17-7-1-4-14(10-17)12-27-13-20-18(8-3-9-19(20)21(27)28)15-5-2-6-16(11-15)22(29)30/h1-11H,12-13H2,(H,29,30)
InChIKeyMVDPAORIDAPSIM-UHFFFAOYSA-N
MW411.38 g/mol
LogP5.23
Rot. Bonds4

About 3-[1-oxo-2-[[3-(trifluoromethyl)phenyl]methyl]-3H-isoindol-4-yl]benzoic acid

3-[1-oxo-2-[[3-(trifluoromethyl)phenyl]methyl]-3H-isoindol-4-yl]benzoic acid (PubChem CID 67187819) has the molecular formula C23H16F3NO3 and a molecular weight of 411.38 g/mol. Its IUPAC name is 3-[1-oxo-2-[[3-(trifluoromethyl)phenyl]methyl]-3H-isoindol-4-yl]benzoic acid.

Molecular Properties

Compound Name3-[1-oxo-2-[[3-(trifluoromethyl)phenyl]methyl]-3H-isoindol-4-yl]benzoic acid
PubChem CID67187819
Molecular FormulaC23H16F3NO3
Molecular Weight411.38 g/mol
Exact Mass411.11
IUPAC Name3-[1-oxo-2-[[3-(trifluoromethyl)phenyl]methyl]-3H-isoindol-4-yl]benzoic acid
SMILESO=C(O)c1cccc(-c2cccc3c2CN(Cc2cccc(C(F)(F)F)c2)C3=O)c1
InChIInChI=1S/C23H16F3NO3/c24-23(25,26)17-7-1-4-14(10-17)12-27-13-20-18(8-3-9-19(20)21(27)28)15-5-2-6-16(11-15)22(29)30/h1-11H,12-13H2,(H,29,30)
InChIKeyMVDPAORIDAPSIM-UHFFFAOYSA-N
XLogP5.23
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.38
LogP ≤ 55.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-[1-oxo-2-[[3-(trifluoromethyl)phenyl]methyl]-3H-isoindol-4-yl]benzoic acid?
The IUPAC name of 3-[1-oxo-2-[[3-(trifluoromethyl)phenyl]methyl]-3H-isoindol-4-yl]benzoic acid (CID 67187819) is 3-[1-oxo-2-[[3-(trifluoromethyl)phenyl]methyl]-3H-isoindol-4-yl]benzoic acid.
What is the SMILES notation for 3-[1-oxo-2-[[3-(trifluoromethyl)phenyl]methyl]-3H-isoindol-4-yl]benzoic acid?
The canonical SMILES for 3-[1-oxo-2-[[3-(trifluoromethyl)phenyl]methyl]-3H-isoindol-4-yl]benzoic acid is O=C(O)c1cccc(-c2cccc3c2CN(Cc2cccc(C(F)(F)F)c2)C3=O)c1.
What is the InChIKey of 3-[1-oxo-2-[[3-(trifluoromethyl)phenyl]methyl]-3H-isoindol-4-yl]benzoic acid?
The InChIKey is MVDPAORIDAPSIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16F3NO3/c24-23(25,26)17-7-1-4-14(10-17)12-27-13-20-18(8-3-9-19(20)21(27)28)15-5-2-6-16(11-15)22(29)30/h1-11H,12-13H2,(H,29,30).
What are the key properties of 3-[1-oxo-2-[[3-(trifluoromethyl)phenyl]methyl]-3H-isoindol-4-yl]benzoic acid?
3-[1-oxo-2-[[3-(trifluoromethyl)phenyl]methyl]-3H-isoindol-4-yl]benzoic acid has a molecular weight of 411.38 g/mol, XLogP of 5.23, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-oxo-2-[[3-(trifluoromethyl)phenyl]methyl]-3H-isoindol-4-yl]benzoic acid is sourced from PubChem (CID 67187819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).