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

C18H14F3NO3 — CID 2766032

IUPAC3-(3-oxo-1H-isoindol-2-yl)-3-[4-(trifluoromethyl)phenyl]propanoic acid
SMILESO=C(O)CC(c1ccc(C(F)(F)F)cc1)N1Cc2ccccc2C1=O
InChIInChI=1S/C18H14F3NO3/c19-18(20,21)13-7-5-11(6-8-13)15(9-16(23)24)22-10-12-3-1-2-4-14(12)17(22)25/h1-8,15H,9-10H2,(H,23,24)
InChIKeyGGJXKBHOEZYVDP-UHFFFAOYSA-N
MW349.31 g/mol
LogP3.88
Rot. Bonds4

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

3-(3-oxo-1H-isoindol-2-yl)-3-[4-(trifluoromethyl)phenyl]propanoic acid (PubChem CID 2766032) has the molecular formula C18H14F3NO3 and a molecular weight of 349.31 g/mol. Its IUPAC name is 3-(3-oxo-1H-isoindol-2-yl)-3-[4-(trifluoromethyl)phenyl]propanoic acid.

Molecular Properties

Compound Name3-(3-oxo-1H-isoindol-2-yl)-3-[4-(trifluoromethyl)phenyl]propanoic acid
PubChem CID2766032
Molecular FormulaC18H14F3NO3
Molecular Weight349.31 g/mol
Exact Mass349.09
IUPAC Name3-(3-oxo-1H-isoindol-2-yl)-3-[4-(trifluoromethyl)phenyl]propanoic acid
SMILESO=C(O)CC(c1ccc(C(F)(F)F)cc1)N1Cc2ccccc2C1=O
InChIInChI=1S/C18H14F3NO3/c19-18(20,21)13-7-5-11(6-8-13)15(9-16(23)24)22-10-12-3-1-2-4-14(12)17(22)25/h1-8,15H,9-10H2,(H,23,24)
InChIKeyGGJXKBHOEZYVDP-UHFFFAOYSA-N
XLogP3.88
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.31
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-(3-oxo-1H-isoindol-2-yl)-3-[4-(trifluoromethyl)phenyl]propanoic acid?
The IUPAC name of 3-(3-oxo-1H-isoindol-2-yl)-3-[4-(trifluoromethyl)phenyl]propanoic acid (CID 2766032) is 3-(3-oxo-1H-isoindol-2-yl)-3-[4-(trifluoromethyl)phenyl]propanoic acid.
What is the SMILES notation for 3-(3-oxo-1H-isoindol-2-yl)-3-[4-(trifluoromethyl)phenyl]propanoic acid?
The canonical SMILES for 3-(3-oxo-1H-isoindol-2-yl)-3-[4-(trifluoromethyl)phenyl]propanoic acid is O=C(O)CC(c1ccc(C(F)(F)F)cc1)N1Cc2ccccc2C1=O.
What is the InChIKey of 3-(3-oxo-1H-isoindol-2-yl)-3-[4-(trifluoromethyl)phenyl]propanoic acid?
The InChIKey is GGJXKBHOEZYVDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14F3NO3/c19-18(20,21)13-7-5-11(6-8-13)15(9-16(23)24)22-10-12-3-1-2-4-14(12)17(22)25/h1-8,15H,9-10H2,(H,23,24).
What are the key properties of 3-(3-oxo-1H-isoindol-2-yl)-3-[4-(trifluoromethyl)phenyl]propanoic acid?
3-(3-oxo-1H-isoindol-2-yl)-3-[4-(trifluoromethyl)phenyl]propanoic acid has a molecular weight of 349.31 g/mol, XLogP of 3.88, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-oxo-1H-isoindol-2-yl)-3-[4-(trifluoromethyl)phenyl]propanoic acid is sourced from PubChem (CID 2766032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).