6-(1,3-dioxobenzo[de]isoquinolin-2-yl)-N-(4-ethoxyphenyl)hexanamide

C26H26N2O4 — CID 3583614

IUPAC6-(1,3-dioxobenzo[de]isoquinolin-2-yl)-N-(4-ethoxyphenyl)hexanamide
SMILESCCOc1ccc(NC(=O)CCCCCN2C(=O)c3cccc4cccc(c34)C2=O)cc1
InChIInChI=1S/C26H26N2O4/c1-2-32-20-15-13-19(14-16-20)27-23(29)12-4-3-5-17-28-25(30)21-10-6-8-18-9-7-11-22(24(18)21)26(28)31/h6-11,13-16H,2-5,12,17H2,1H3,(H,27,29)
InChIKeyRDWMZULSHJCASY-UHFFFAOYSA-N
MW430.50 g/mol
LogP5.03
Rot. Bonds9

About 6-(1,3-dioxobenzo[de]isoquinolin-2-yl)-N-(4-ethoxyphenyl)hexanamide

6-(1,3-dioxobenzo[de]isoquinolin-2-yl)-N-(4-ethoxyphenyl)hexanamide (PubChem CID 3583614) has the molecular formula C26H26N2O4 and a molecular weight of 430.50 g/mol. Its IUPAC name is 6-(1,3-dioxobenzo[de]isoquinolin-2-yl)-N-(4-ethoxyphenyl)hexanamide.

Molecular Properties

Compound Name6-(1,3-dioxobenzo[de]isoquinolin-2-yl)-N-(4-ethoxyphenyl)hexanamide
PubChem CID3583614
Molecular FormulaC26H26N2O4
Molecular Weight430.50 g/mol
Exact Mass430.19
IUPAC Name6-(1,3-dioxobenzo[de]isoquinolin-2-yl)-N-(4-ethoxyphenyl)hexanamide
SMILESCCOc1ccc(NC(=O)CCCCCN2C(=O)c3cccc4cccc(c34)C2=O)cc1
InChIInChI=1S/C26H26N2O4/c1-2-32-20-15-13-19(14-16-20)27-23(29)12-4-3-5-17-28-25(30)21-10-6-8-18-9-7-11-22(24(18)21)26(28)31/h6-11,13-16H,2-5,12,17H2,1H3,(H,27,29)
InChIKeyRDWMZULSHJCASY-UHFFFAOYSA-N
XLogP5.03
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.50
LogP ≤ 55.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-(1,3-dioxobenzo[de]isoquinolin-2-yl)-N-(4-ethoxyphenyl)hexanamide?
The IUPAC name of 6-(1,3-dioxobenzo[de]isoquinolin-2-yl)-N-(4-ethoxyphenyl)hexanamide (CID 3583614) is 6-(1,3-dioxobenzo[de]isoquinolin-2-yl)-N-(4-ethoxyphenyl)hexanamide.
What is the SMILES notation for 6-(1,3-dioxobenzo[de]isoquinolin-2-yl)-N-(4-ethoxyphenyl)hexanamide?
The canonical SMILES for 6-(1,3-dioxobenzo[de]isoquinolin-2-yl)-N-(4-ethoxyphenyl)hexanamide is CCOc1ccc(NC(=O)CCCCCN2C(=O)c3cccc4cccc(c34)C2=O)cc1.
What is the InChIKey of 6-(1,3-dioxobenzo[de]isoquinolin-2-yl)-N-(4-ethoxyphenyl)hexanamide?
The InChIKey is RDWMZULSHJCASY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N2O4/c1-2-32-20-15-13-19(14-16-20)27-23(29)12-4-3-5-17-28-25(30)21-10-6-8-18-9-7-11-22(24(18)21)26(28)31/h6-11,13-16H,2-5,12,17H2,1H3,(H,27,29).
What are the key properties of 6-(1,3-dioxobenzo[de]isoquinolin-2-yl)-N-(4-ethoxyphenyl)hexanamide?
6-(1,3-dioxobenzo[de]isoquinolin-2-yl)-N-(4-ethoxyphenyl)hexanamide has a molecular weight of 430.50 g/mol, XLogP of 5.03, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1,3-dioxobenzo[de]isoquinolin-2-yl)-N-(4-ethoxyphenyl)hexanamide is sourced from PubChem (CID 3583614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).