2-[4-[3-oxo-5-(3,3,3-trifluoroprop-1-enyl)-1H-isoindol-2-yl]phenyl]propanoic acid

C20H16F3NO3 — CID 77396689

IUPAC2-[4-[3-oxo-5-(3,3,3-trifluoroprop-1-enyl)-1H-isoindol-2-yl]phenyl]propanoic acid
SMILESCC(C(=O)O)c1ccc(N2Cc3ccc(C=CC(F)(F)F)cc3C2=O)cc1
InChIInChI=1S/C20H16F3NO3/c1-12(19(26)27)14-4-6-16(7-5-14)24-11-15-3-2-13(8-9-20(21,22)23)10-17(15)18(24)25/h2-10,12H,11H2,1H3,(H,26,27)
InChIKeyWVNYVGQWVYBXOR-UHFFFAOYSA-N
MW375.35 g/mol
LogP4.61
Rot. Bonds4

About 2-[4-[3-oxo-5-(3,3,3-trifluoroprop-1-enyl)-1H-isoindol-2-yl]phenyl]propanoic acid

2-[4-[3-oxo-5-(3,3,3-trifluoroprop-1-enyl)-1H-isoindol-2-yl]phenyl]propanoic acid (PubChem CID 77396689) has the molecular formula C20H16F3NO3 and a molecular weight of 375.35 g/mol. Its IUPAC name is 2-[4-[3-oxo-5-(3,3,3-trifluoroprop-1-enyl)-1H-isoindol-2-yl]phenyl]propanoic acid.

Molecular Properties

Compound Name2-[4-[3-oxo-5-(3,3,3-trifluoroprop-1-enyl)-1H-isoindol-2-yl]phenyl]propanoic acid
PubChem CID77396689
Molecular FormulaC20H16F3NO3
Molecular Weight375.35 g/mol
Exact Mass375.11
IUPAC Name2-[4-[3-oxo-5-(3,3,3-trifluoroprop-1-enyl)-1H-isoindol-2-yl]phenyl]propanoic acid
SMILESCC(C(=O)O)c1ccc(N2Cc3ccc(C=CC(F)(F)F)cc3C2=O)cc1
InChIInChI=1S/C20H16F3NO3/c1-12(19(26)27)14-4-6-16(7-5-14)24-11-15-3-2-13(8-9-20(21,22)23)10-17(15)18(24)25/h2-10,12H,11H2,1H3,(H,26,27)
InChIKeyWVNYVGQWVYBXOR-UHFFFAOYSA-N
XLogP4.61
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.35
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-oxo-5-(3,3,3-trifluoroprop-1-enyl)-1H-isoindol-2-yl]phenyl]propanoic acid?
The IUPAC name of 2-[4-[3-oxo-5-(3,3,3-trifluoroprop-1-enyl)-1H-isoindol-2-yl]phenyl]propanoic acid (CID 77396689) is 2-[4-[3-oxo-5-(3,3,3-trifluoroprop-1-enyl)-1H-isoindol-2-yl]phenyl]propanoic acid.
What is the SMILES notation for 2-[4-[3-oxo-5-(3,3,3-trifluoroprop-1-enyl)-1H-isoindol-2-yl]phenyl]propanoic acid?
The canonical SMILES for 2-[4-[3-oxo-5-(3,3,3-trifluoroprop-1-enyl)-1H-isoindol-2-yl]phenyl]propanoic acid is CC(C(=O)O)c1ccc(N2Cc3ccc(C=CC(F)(F)F)cc3C2=O)cc1.
What is the InChIKey of 2-[4-[3-oxo-5-(3,3,3-trifluoroprop-1-enyl)-1H-isoindol-2-yl]phenyl]propanoic acid?
The InChIKey is WVNYVGQWVYBXOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16F3NO3/c1-12(19(26)27)14-4-6-16(7-5-14)24-11-15-3-2-13(8-9-20(21,22)23)10-17(15)18(24)25/h2-10,12H,11H2,1H3,(H,26,27).
What are the key properties of 2-[4-[3-oxo-5-(3,3,3-trifluoroprop-1-enyl)-1H-isoindol-2-yl]phenyl]propanoic acid?
2-[4-[3-oxo-5-(3,3,3-trifluoroprop-1-enyl)-1H-isoindol-2-yl]phenyl]propanoic acid has a molecular weight of 375.35 g/mol, XLogP of 4.61, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-oxo-5-(3,3,3-trifluoroprop-1-enyl)-1H-isoindol-2-yl]phenyl]propanoic acid is sourced from PubChem (CID 77396689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).