sodium 2-[4-(3-oxo-1H-isoindol-2-yl)phenyl]propanoate

C17H14NNaO3 — CID 23695971

IUPACsodium 2-[4-(3-oxo-1H-isoindol-2-yl)phenyl]propanoate
SMILESCC(C(=O)[O-])c1ccc(N2Cc3ccccc3C2=O)cc1.[Na+]
InChIInChI=1S/C17H15NO3.Na/c1-11(17(20)21)12-6-8-14(9-7-12)18-10-13-4-2-3-5-15(13)16(18)19;/h2-9,11H,10H2,1H3,(H,20,21);/q;+1/p-1
InChIKeyVJRSTOCPCAPSSX-UHFFFAOYSA-M
MW303.29 g/mol
LogP-1.30
Rot. Bonds3

About sodium 2-[4-(3-oxo-1H-isoindol-2-yl)phenyl]propanoate

sodium 2-[4-(3-oxo-1H-isoindol-2-yl)phenyl]propanoate (PubChem CID 23695971) has the molecular formula C17H14NNaO3 and a molecular weight of 303.29 g/mol. Its IUPAC name is sodium 2-[4-(3-oxo-1H-isoindol-2-yl)phenyl]propanoate.

Molecular Properties

Compound Namesodium 2-[4-(3-oxo-1H-isoindol-2-yl)phenyl]propanoate
PubChem CID23695971
Molecular FormulaC17H14NNaO3
Molecular Weight303.29 g/mol
Exact Mass303.09
IUPAC Namesodium 2-[4-(3-oxo-1H-isoindol-2-yl)phenyl]propanoate
SMILESCC(C(=O)[O-])c1ccc(N2Cc3ccccc3C2=O)cc1.[Na+]
InChIInChI=1S/C17H15NO3.Na/c1-11(17(20)21)12-6-8-14(9-7-12)18-10-13-4-2-3-5-15(13)16(18)19;/h2-9,11H,10H2,1H3,(H,20,21);/q;+1/p-1
InChIKeyVJRSTOCPCAPSSX-UHFFFAOYSA-M
XLogP-1.30
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.29
LogP ≤ 5-1.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of sodium 2-[4-(3-oxo-1H-isoindol-2-yl)phenyl]propanoate?
The IUPAC name of sodium 2-[4-(3-oxo-1H-isoindol-2-yl)phenyl]propanoate (CID 23695971) is sodium 2-[4-(3-oxo-1H-isoindol-2-yl)phenyl]propanoate.
What is the SMILES notation for sodium 2-[4-(3-oxo-1H-isoindol-2-yl)phenyl]propanoate?
The canonical SMILES for sodium 2-[4-(3-oxo-1H-isoindol-2-yl)phenyl]propanoate is CC(C(=O)[O-])c1ccc(N2Cc3ccccc3C2=O)cc1.[Na+].
What is the InChIKey of sodium 2-[4-(3-oxo-1H-isoindol-2-yl)phenyl]propanoate?
The InChIKey is VJRSTOCPCAPSSX-UHFFFAOYSA-M. The full InChI is InChI=1S/C17H15NO3.Na/c1-11(17(20)21)12-6-8-14(9-7-12)18-10-13-4-2-3-5-15(13)16(18)19;/h2-9,11H,10H2,1H3,(H,20,21);/q;+1/p-1.
What are the key properties of sodium 2-[4-(3-oxo-1H-isoindol-2-yl)phenyl]propanoate?
sodium 2-[4-(3-oxo-1H-isoindol-2-yl)phenyl]propanoate has a molecular weight of 303.29 g/mol, XLogP of -1.30, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 2-[4-(3-oxo-1H-isoindol-2-yl)phenyl]propanoate is sourced from PubChem (CID 23695971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).