2-(4-methoxyphenyl)-3-oxo-1-prop-2-enyl-1H-isoindole-4-carboxylic acid

C19H17NO4 — CID 4521561

IUPAC2-(4-methoxyphenyl)-3-oxo-1-prop-2-enyl-1H-isoindole-4-carboxylic acid
SMILESC=CCC1c2cccc(C(=O)O)c2C(=O)N1c1ccc(OC)cc1
InChIInChI=1S/C19H17NO4/c1-3-5-16-14-6-4-7-15(19(22)23)17(14)18(21)20(16)12-8-10-13(24-2)11-9-12/h3-4,6-11,16H,1,5H2,2H3,(H,22,23)
InChIKeyHGNLHULTIDURSJ-UHFFFAOYSA-N
MW323.35 g/mol
LogP3.67
Rot. Bonds5

About 2-(4-methoxyphenyl)-3-oxo-1-prop-2-enyl-1H-isoindole-4-carboxylic acid

2-(4-methoxyphenyl)-3-oxo-1-prop-2-enyl-1H-isoindole-4-carboxylic acid (PubChem CID 4521561) has the molecular formula C19H17NO4 and a molecular weight of 323.35 g/mol. Its IUPAC name is 2-(4-methoxyphenyl)-3-oxo-1-prop-2-enyl-1H-isoindole-4-carboxylic acid.

Molecular Properties

Compound Name2-(4-methoxyphenyl)-3-oxo-1-prop-2-enyl-1H-isoindole-4-carboxylic acid
PubChem CID4521561
Molecular FormulaC19H17NO4
Molecular Weight323.35 g/mol
Exact Mass323.12
IUPAC Name2-(4-methoxyphenyl)-3-oxo-1-prop-2-enyl-1H-isoindole-4-carboxylic acid
SMILESC=CCC1c2cccc(C(=O)O)c2C(=O)N1c1ccc(OC)cc1
InChIInChI=1S/C19H17NO4/c1-3-5-16-14-6-4-7-15(19(22)23)17(14)18(21)20(16)12-8-10-13(24-2)11-9-12/h3-4,6-11,16H,1,5H2,2H3,(H,22,23)
InChIKeyHGNLHULTIDURSJ-UHFFFAOYSA-N
XLogP3.67
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.35
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(4-methoxyphenyl)-3-oxo-1-prop-2-enyl-1H-isoindole-4-carboxylic acid?
The IUPAC name of 2-(4-methoxyphenyl)-3-oxo-1-prop-2-enyl-1H-isoindole-4-carboxylic acid (CID 4521561) is 2-(4-methoxyphenyl)-3-oxo-1-prop-2-enyl-1H-isoindole-4-carboxylic acid.
What is the SMILES notation for 2-(4-methoxyphenyl)-3-oxo-1-prop-2-enyl-1H-isoindole-4-carboxylic acid?
The canonical SMILES for 2-(4-methoxyphenyl)-3-oxo-1-prop-2-enyl-1H-isoindole-4-carboxylic acid is C=CCC1c2cccc(C(=O)O)c2C(=O)N1c1ccc(OC)cc1.
What is the InChIKey of 2-(4-methoxyphenyl)-3-oxo-1-prop-2-enyl-1H-isoindole-4-carboxylic acid?
The InChIKey is HGNLHULTIDURSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17NO4/c1-3-5-16-14-6-4-7-15(19(22)23)17(14)18(21)20(16)12-8-10-13(24-2)11-9-12/h3-4,6-11,16H,1,5H2,2H3,(H,22,23).
What are the key properties of 2-(4-methoxyphenyl)-3-oxo-1-prop-2-enyl-1H-isoindole-4-carboxylic acid?
2-(4-methoxyphenyl)-3-oxo-1-prop-2-enyl-1H-isoindole-4-carboxylic acid has a molecular weight of 323.35 g/mol, XLogP of 3.67, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methoxyphenyl)-3-oxo-1-prop-2-enyl-1H-isoindole-4-carboxylic acid is sourced from PubChem (CID 4521561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).