3-(3,4-dimethoxyphenyl)-3-(3-oxo-1H-isoindol-2-yl)propanoic acid

C19H19NO5 — CID 3569592

IUPAC3-(3,4-dimethoxyphenyl)-3-(3-oxo-1H-isoindol-2-yl)propanoic acid
SMILESCOc1ccc(C(CC(=O)O)N2Cc3ccccc3C2=O)cc1OC
InChIInChI=1S/C19H19NO5/c1-24-16-8-7-12(9-17(16)25-2)15(10-18(21)22)20-11-13-5-3-4-6-14(13)19(20)23/h3-9,15H,10-11H2,1-2H3,(H,21,22)
InChIKeyLGAZLBWJAFUDST-UHFFFAOYSA-N
MW341.36 g/mol
LogP2.88
Rot. Bonds6

About 3-(3,4-dimethoxyphenyl)-3-(3-oxo-1H-isoindol-2-yl)propanoic acid

3-(3,4-dimethoxyphenyl)-3-(3-oxo-1H-isoindol-2-yl)propanoic acid (PubChem CID 3569592) has the molecular formula C19H19NO5 and a molecular weight of 341.36 g/mol. Its IUPAC name is 3-(3,4-dimethoxyphenyl)-3-(3-oxo-1H-isoindol-2-yl)propanoic acid.

Molecular Properties

Compound Name3-(3,4-dimethoxyphenyl)-3-(3-oxo-1H-isoindol-2-yl)propanoic acid
PubChem CID3569592
Molecular FormulaC19H19NO5
Molecular Weight341.36 g/mol
Exact Mass341.13
IUPAC Name3-(3,4-dimethoxyphenyl)-3-(3-oxo-1H-isoindol-2-yl)propanoic acid
SMILESCOc1ccc(C(CC(=O)O)N2Cc3ccccc3C2=O)cc1OC
InChIInChI=1S/C19H19NO5/c1-24-16-8-7-12(9-17(16)25-2)15(10-18(21)22)20-11-13-5-3-4-6-14(13)19(20)23/h3-9,15H,10-11H2,1-2H3,(H,21,22)
InChIKeyLGAZLBWJAFUDST-UHFFFAOYSA-N
XLogP2.88
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.36
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dimethoxyphenyl)-3-(3-oxo-1H-isoindol-2-yl)propanoic acid?
The IUPAC name of 3-(3,4-dimethoxyphenyl)-3-(3-oxo-1H-isoindol-2-yl)propanoic acid (CID 3569592) is 3-(3,4-dimethoxyphenyl)-3-(3-oxo-1H-isoindol-2-yl)propanoic acid.
What is the SMILES notation for 3-(3,4-dimethoxyphenyl)-3-(3-oxo-1H-isoindol-2-yl)propanoic acid?
The canonical SMILES for 3-(3,4-dimethoxyphenyl)-3-(3-oxo-1H-isoindol-2-yl)propanoic acid is COc1ccc(C(CC(=O)O)N2Cc3ccccc3C2=O)cc1OC.
What is the InChIKey of 3-(3,4-dimethoxyphenyl)-3-(3-oxo-1H-isoindol-2-yl)propanoic acid?
The InChIKey is LGAZLBWJAFUDST-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19NO5/c1-24-16-8-7-12(9-17(16)25-2)15(10-18(21)22)20-11-13-5-3-4-6-14(13)19(20)23/h3-9,15H,10-11H2,1-2H3,(H,21,22).
What are the key properties of 3-(3,4-dimethoxyphenyl)-3-(3-oxo-1H-isoindol-2-yl)propanoic acid?
3-(3,4-dimethoxyphenyl)-3-(3-oxo-1H-isoindol-2-yl)propanoic acid has a molecular weight of 341.36 g/mol, XLogP of 2.88, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dimethoxyphenyl)-3-(3-oxo-1H-isoindol-2-yl)propanoic acid is sourced from PubChem (CID 3569592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).