3-[(4Z)-4-[(4-methoxyphenyl)methylidene]-1,3-dioxoisoquinolin-2-yl]propanoic acid

C20H17NO5 — CID 7504667

IUPAC3-[(4Z)-4-[(4-methoxyphenyl)methylidene]-1,3-dioxoisoquinolin-2-yl]propanoic acid
SMILESCOc1ccc(/C=C2\C(=O)N(CCC(=O)O)C(=O)c3ccccc32)cc1
InChIInChI=1S/C20H17NO5/c1-26-14-8-6-13(7-9-14)12-17-15-4-2-3-5-16(15)19(24)21(20(17)25)11-10-18(22)23/h2-9,12H,10-11H2,1H3,(H,22,23)/b17-12-
InChIKeyLZGPJZGRBYAXLF-ATVHPVEESA-N
MW351.36 g/mol
LogP2.69
Rot. Bonds5

About 3-[(4Z)-4-[(4-methoxyphenyl)methylidene]-1,3-dioxoisoquinolin-2-yl]propanoic acid

3-[(4Z)-4-[(4-methoxyphenyl)methylidene]-1,3-dioxoisoquinolin-2-yl]propanoic acid (PubChem CID 7504667) has the molecular formula C20H17NO5 and a molecular weight of 351.36 g/mol. Its IUPAC name is 3-[(4Z)-4-[(4-methoxyphenyl)methylidene]-1,3-dioxoisoquinolin-2-yl]propanoic acid.

Molecular Properties

Compound Name3-[(4Z)-4-[(4-methoxyphenyl)methylidene]-1,3-dioxoisoquinolin-2-yl]propanoic acid
PubChem CID7504667
Molecular FormulaC20H17NO5
Molecular Weight351.36 g/mol
Exact Mass351.11
IUPAC Name3-[(4Z)-4-[(4-methoxyphenyl)methylidene]-1,3-dioxoisoquinolin-2-yl]propanoic acid
SMILESCOc1ccc(/C=C2\C(=O)N(CCC(=O)O)C(=O)c3ccccc32)cc1
InChIInChI=1S/C20H17NO5/c1-26-14-8-6-13(7-9-14)12-17-15-4-2-3-5-16(15)19(24)21(20(17)25)11-10-18(22)23/h2-9,12H,10-11H2,1H3,(H,22,23)/b17-12-
InChIKeyLZGPJZGRBYAXLF-ATVHPVEESA-N
XLogP2.69
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.36
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(4Z)-4-[(4-methoxyphenyl)methylidene]-1,3-dioxoisoquinolin-2-yl]propanoic acid?
The IUPAC name of 3-[(4Z)-4-[(4-methoxyphenyl)methylidene]-1,3-dioxoisoquinolin-2-yl]propanoic acid (CID 7504667) is 3-[(4Z)-4-[(4-methoxyphenyl)methylidene]-1,3-dioxoisoquinolin-2-yl]propanoic acid.
What is the SMILES notation for 3-[(4Z)-4-[(4-methoxyphenyl)methylidene]-1,3-dioxoisoquinolin-2-yl]propanoic acid?
The canonical SMILES for 3-[(4Z)-4-[(4-methoxyphenyl)methylidene]-1,3-dioxoisoquinolin-2-yl]propanoic acid is COc1ccc(/C=C2\C(=O)N(CCC(=O)O)C(=O)c3ccccc32)cc1.
What is the InChIKey of 3-[(4Z)-4-[(4-methoxyphenyl)methylidene]-1,3-dioxoisoquinolin-2-yl]propanoic acid?
The InChIKey is LZGPJZGRBYAXLF-ATVHPVEESA-N. The full InChI is InChI=1S/C20H17NO5/c1-26-14-8-6-13(7-9-14)12-17-15-4-2-3-5-16(15)19(24)21(20(17)25)11-10-18(22)23/h2-9,12H,10-11H2,1H3,(H,22,23)/b17-12-.
What are the key properties of 3-[(4Z)-4-[(4-methoxyphenyl)methylidene]-1,3-dioxoisoquinolin-2-yl]propanoic acid?
3-[(4Z)-4-[(4-methoxyphenyl)methylidene]-1,3-dioxoisoquinolin-2-yl]propanoic acid has a molecular weight of 351.36 g/mol, XLogP of 2.69, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4Z)-4-[(4-methoxyphenyl)methylidene]-1,3-dioxoisoquinolin-2-yl]propanoic acid is sourced from PubChem (CID 7504667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).