2-[(2E,4E)-5-methoxy-2-methyl-5-(methylideneamino)penta-2,4-dienoxy]isoindole-1,3-dione

C16H16N2O4 — CID 130193152

IUPAC2-[(2E,4E)-5-methoxy-2-methyl-5-(methylideneamino)penta-2,4-dienoxy]isoindole-1,3-dione
SMILESC=N/C(=C\C=C(/C)CON1C(=O)c2ccccc2C1=O)OC
InChIInChI=1S/C16H16N2O4/c1-11(8-9-14(17-2)21-3)10-22-18-15(19)12-6-4-5-7-13(12)16(18)20/h4-9H,2,10H2,1,3H3/b11-8+,14-9+
InChIKeyNTNWSSASMVKKLN-GBMJPCLJSA-N
MW300.31 g/mol
LogP2.35
Rot. Bonds6

About 2-[(2E,4E)-5-methoxy-2-methyl-5-(methylideneamino)penta-2,4-dienoxy]isoindole-1,3-dione

2-[(2E,4E)-5-methoxy-2-methyl-5-(methylideneamino)penta-2,4-dienoxy]isoindole-1,3-dione (PubChem CID 130193152) has the molecular formula C16H16N2O4 and a molecular weight of 300.31 g/mol. Its IUPAC name is 2-[(2E,4E)-5-methoxy-2-methyl-5-(methylideneamino)penta-2,4-dienoxy]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[(2E,4E)-5-methoxy-2-methyl-5-(methylideneamino)penta-2,4-dienoxy]isoindole-1,3-dione
PubChem CID130193152
Molecular FormulaC16H16N2O4
Molecular Weight300.31 g/mol
Exact Mass300.11
IUPAC Name2-[(2E,4E)-5-methoxy-2-methyl-5-(methylideneamino)penta-2,4-dienoxy]isoindole-1,3-dione
SMILESC=N/C(=C\C=C(/C)CON1C(=O)c2ccccc2C1=O)OC
InChIInChI=1S/C16H16N2O4/c1-11(8-9-14(17-2)21-3)10-22-18-15(19)12-6-4-5-7-13(12)16(18)20/h4-9H,2,10H2,1,3H3/b11-8+,14-9+
InChIKeyNTNWSSASMVKKLN-GBMJPCLJSA-N
XLogP2.35
TPSA68.20 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.31
LogP ≤ 52.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze 2-[(2E,4E)-5-methoxy-2-methyl-5-(methylideneamino)penta-2,4-dienoxy]isoindole-1,3-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[(2E,4E)-5-methoxy-2-methyl-5-(methylideneamino)penta-2,4-dienoxy]isoindole-1,3-dione?
The IUPAC name of 2-[(2E,4E)-5-methoxy-2-methyl-5-(methylideneamino)penta-2,4-dienoxy]isoindole-1,3-dione (CID 130193152) is 2-[(2E,4E)-5-methoxy-2-methyl-5-(methylideneamino)penta-2,4-dienoxy]isoindole-1,3-dione.
What is the SMILES notation for 2-[(2E,4E)-5-methoxy-2-methyl-5-(methylideneamino)penta-2,4-dienoxy]isoindole-1,3-dione?
The canonical SMILES for 2-[(2E,4E)-5-methoxy-2-methyl-5-(methylideneamino)penta-2,4-dienoxy]isoindole-1,3-dione is C=N/C(=C\C=C(/C)CON1C(=O)c2ccccc2C1=O)OC.
What is the InChIKey of 2-[(2E,4E)-5-methoxy-2-methyl-5-(methylideneamino)penta-2,4-dienoxy]isoindole-1,3-dione?
The InChIKey is NTNWSSASMVKKLN-GBMJPCLJSA-N. The full InChI is InChI=1S/C16H16N2O4/c1-11(8-9-14(17-2)21-3)10-22-18-15(19)12-6-4-5-7-13(12)16(18)20/h4-9H,2,10H2,1,3H3/b11-8+,14-9+.
What are the key properties of 2-[(2E,4E)-5-methoxy-2-methyl-5-(methylideneamino)penta-2,4-dienoxy]isoindole-1,3-dione?
2-[(2E,4E)-5-methoxy-2-methyl-5-(methylideneamino)penta-2,4-dienoxy]isoindole-1,3-dione has a molecular weight of 300.31 g/mol, XLogP of 2.35, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2E,4E)-5-methoxy-2-methyl-5-(methylideneamino)penta-2,4-dienoxy]isoindole-1,3-dione is sourced from PubChem (CID 130193152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).