2-(1-oxo-3,4-dihydroisoquinolin-2-yl)-3-phenylpropanoic acid

C18H17NO3 — CID 141059879

IUPAC2-(1-oxo-3,4-dihydroisoquinolin-2-yl)-3-phenylpropanoic acid
SMILESO=C(O)C(Cc1ccccc1)N1CCc2ccccc2C1=O
InChIInChI=1S/C18H17NO3/c20-17-15-9-5-4-8-14(15)10-11-19(17)16(18(21)22)12-13-6-2-1-3-7-13/h1-9,16H,10-12H2,(H,21,22)
InChIKeyVYORWLUXMLRMHD-UHFFFAOYSA-N
MW295.34 g/mol
LogP2.38
Rot. Bonds4

About 2-(1-oxo-3,4-dihydroisoquinolin-2-yl)-3-phenylpropanoic acid

2-(1-oxo-3,4-dihydroisoquinolin-2-yl)-3-phenylpropanoic acid (PubChem CID 141059879) has the molecular formula C18H17NO3 and a molecular weight of 295.34 g/mol. Its IUPAC name is 2-(1-oxo-3,4-dihydroisoquinolin-2-yl)-3-phenylpropanoic acid.

Molecular Properties

Compound Name2-(1-oxo-3,4-dihydroisoquinolin-2-yl)-3-phenylpropanoic acid
PubChem CID141059879
Molecular FormulaC18H17NO3
Molecular Weight295.34 g/mol
Exact Mass295.12
IUPAC Name2-(1-oxo-3,4-dihydroisoquinolin-2-yl)-3-phenylpropanoic acid
SMILESO=C(O)C(Cc1ccccc1)N1CCc2ccccc2C1=O
InChIInChI=1S/C18H17NO3/c20-17-15-9-5-4-8-14(15)10-11-19(17)16(18(21)22)12-13-6-2-1-3-7-13/h1-9,16H,10-12H2,(H,21,22)
InChIKeyVYORWLUXMLRMHD-UHFFFAOYSA-N
XLogP2.38
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.34
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(1-oxo-3,4-dihydroisoquinolin-2-yl)-3-phenylpropanoic acid?
The IUPAC name of 2-(1-oxo-3,4-dihydroisoquinolin-2-yl)-3-phenylpropanoic acid (CID 141059879) is 2-(1-oxo-3,4-dihydroisoquinolin-2-yl)-3-phenylpropanoic acid.
What is the SMILES notation for 2-(1-oxo-3,4-dihydroisoquinolin-2-yl)-3-phenylpropanoic acid?
The canonical SMILES for 2-(1-oxo-3,4-dihydroisoquinolin-2-yl)-3-phenylpropanoic acid is O=C(O)C(Cc1ccccc1)N1CCc2ccccc2C1=O.
What is the InChIKey of 2-(1-oxo-3,4-dihydroisoquinolin-2-yl)-3-phenylpropanoic acid?
The InChIKey is VYORWLUXMLRMHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17NO3/c20-17-15-9-5-4-8-14(15)10-11-19(17)16(18(21)22)12-13-6-2-1-3-7-13/h1-9,16H,10-12H2,(H,21,22).
What are the key properties of 2-(1-oxo-3,4-dihydroisoquinolin-2-yl)-3-phenylpropanoic acid?
2-(1-oxo-3,4-dihydroisoquinolin-2-yl)-3-phenylpropanoic acid has a molecular weight of 295.34 g/mol, XLogP of 2.38, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-oxo-3,4-dihydroisoquinolin-2-yl)-3-phenylpropanoic acid is sourced from PubChem (CID 141059879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).