2-[4-(7-methoxy-3-oxo-1H-isoindol-2-yl)phenyl]propanoic acid

C18H17NO4 — CID 24757845

IUPAC2-[4-(7-methoxy-3-oxo-1H-isoindol-2-yl)phenyl]propanoic acid
SMILESCOc1cccc2c1CN(c1ccc(C(C)C(=O)O)cc1)C2=O
InChIInChI=1S/C18H17NO4/c1-11(18(21)22)12-6-8-13(9-7-12)19-10-15-14(17(19)20)4-3-5-16(15)23-2/h3-9,11H,10H2,1-2H3,(H,21,22)
InChIKeyXVIXRBVZGCFTIC-UHFFFAOYSA-N
MW311.34 g/mol
LogP3.04
Rot. Bonds4

About 2-[4-(7-methoxy-3-oxo-1H-isoindol-2-yl)phenyl]propanoic acid

2-[4-(7-methoxy-3-oxo-1H-isoindol-2-yl)phenyl]propanoic acid (PubChem CID 24757845) has the molecular formula C18H17NO4 and a molecular weight of 311.34 g/mol. Its IUPAC name is 2-[4-(7-methoxy-3-oxo-1H-isoindol-2-yl)phenyl]propanoic acid.

Molecular Properties

Compound Name2-[4-(7-methoxy-3-oxo-1H-isoindol-2-yl)phenyl]propanoic acid
PubChem CID24757845
Molecular FormulaC18H17NO4
Molecular Weight311.34 g/mol
Exact Mass311.12
IUPAC Name2-[4-(7-methoxy-3-oxo-1H-isoindol-2-yl)phenyl]propanoic acid
SMILESCOc1cccc2c1CN(c1ccc(C(C)C(=O)O)cc1)C2=O
InChIInChI=1S/C18H17NO4/c1-11(18(21)22)12-6-8-13(9-7-12)19-10-15-14(17(19)20)4-3-5-16(15)23-2/h3-9,11H,10H2,1-2H3,(H,21,22)
InChIKeyXVIXRBVZGCFTIC-UHFFFAOYSA-N
XLogP3.04
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.34
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(7-methoxy-3-oxo-1H-isoindol-2-yl)phenyl]propanoic acid?
The IUPAC name of 2-[4-(7-methoxy-3-oxo-1H-isoindol-2-yl)phenyl]propanoic acid (CID 24757845) is 2-[4-(7-methoxy-3-oxo-1H-isoindol-2-yl)phenyl]propanoic acid.
What is the SMILES notation for 2-[4-(7-methoxy-3-oxo-1H-isoindol-2-yl)phenyl]propanoic acid?
The canonical SMILES for 2-[4-(7-methoxy-3-oxo-1H-isoindol-2-yl)phenyl]propanoic acid is COc1cccc2c1CN(c1ccc(C(C)C(=O)O)cc1)C2=O.
What is the InChIKey of 2-[4-(7-methoxy-3-oxo-1H-isoindol-2-yl)phenyl]propanoic acid?
The InChIKey is XVIXRBVZGCFTIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17NO4/c1-11(18(21)22)12-6-8-13(9-7-12)19-10-15-14(17(19)20)4-3-5-16(15)23-2/h3-9,11H,10H2,1-2H3,(H,21,22).
What are the key properties of 2-[4-(7-methoxy-3-oxo-1H-isoindol-2-yl)phenyl]propanoic acid?
2-[4-(7-methoxy-3-oxo-1H-isoindol-2-yl)phenyl]propanoic acid has a molecular weight of 311.34 g/mol, XLogP of 3.04, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(7-methoxy-3-oxo-1H-isoindol-2-yl)phenyl]propanoic acid is sourced from PubChem (CID 24757845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).