2-[(E)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]benzo[de]isoquinoline-1,3-dione

C21H16N2O4 — CID 135576153

IUPAC2-[(E)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]benzo[de]isoquinoline-1,3-dione
SMILESCCOc1cc(/C=N/N2C(=O)c3cccc4cccc(c34)C2=O)ccc1O
InChIInChI=1S/C21H16N2O4/c1-2-27-18-11-13(9-10-17(18)24)12-22-23-20(25)15-7-3-5-14-6-4-8-16(19(14)15)21(23)26/h3-12,24H,2H2,1H3/b22-12+
InChIKeyBJFBJLFGRHPDPF-WSDLNYQXSA-N
MW360.37 g/mol
LogP3.57
Rot. Bonds4

About 2-[(E)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]benzo[de]isoquinoline-1,3-dione

2-[(E)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]benzo[de]isoquinoline-1,3-dione (PubChem CID 135576153) has the molecular formula C21H16N2O4 and a molecular weight of 360.37 g/mol. Its IUPAC name is 2-[(E)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]benzo[de]isoquinoline-1,3-dione.

Molecular Properties

Compound Name2-[(E)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]benzo[de]isoquinoline-1,3-dione
PubChem CID135576153
Molecular FormulaC21H16N2O4
Molecular Weight360.37 g/mol
Exact Mass360.11
IUPAC Name2-[(E)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]benzo[de]isoquinoline-1,3-dione
SMILESCCOc1cc(/C=N/N2C(=O)c3cccc4cccc(c34)C2=O)ccc1O
InChIInChI=1S/C21H16N2O4/c1-2-27-18-11-13(9-10-17(18)24)12-22-23-20(25)15-7-3-5-14-6-4-8-16(19(14)15)21(23)26/h3-12,24H,2H2,1H3/b22-12+
InChIKeyBJFBJLFGRHPDPF-WSDLNYQXSA-N
XLogP3.57
TPSA79.20 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.37
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_B(215)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(E)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]benzo[de]isoquinoline-1,3-dione?
The IUPAC name of 2-[(E)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]benzo[de]isoquinoline-1,3-dione (CID 135576153) is 2-[(E)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]benzo[de]isoquinoline-1,3-dione.
What is the SMILES notation for 2-[(E)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]benzo[de]isoquinoline-1,3-dione?
The canonical SMILES for 2-[(E)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]benzo[de]isoquinoline-1,3-dione is CCOc1cc(/C=N/N2C(=O)c3cccc4cccc(c34)C2=O)ccc1O.
What is the InChIKey of 2-[(E)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]benzo[de]isoquinoline-1,3-dione?
The InChIKey is BJFBJLFGRHPDPF-WSDLNYQXSA-N. The full InChI is InChI=1S/C21H16N2O4/c1-2-27-18-11-13(9-10-17(18)24)12-22-23-20(25)15-7-3-5-14-6-4-8-16(19(14)15)21(23)26/h3-12,24H,2H2,1H3/b22-12+.
What are the key properties of 2-[(E)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]benzo[de]isoquinoline-1,3-dione?
2-[(E)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]benzo[de]isoquinoline-1,3-dione has a molecular weight of 360.37 g/mol, XLogP of 3.57, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]benzo[de]isoquinoline-1,3-dione is sourced from PubChem (CID 135576153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).