1-cyclopenta-1,4-dien-1-ylethyl 4-(1,3-dioxobenzo[de]isoquinolin-2-yl)benzoate

C26H19NO4 — CID 71088215

IUPAC1-cyclopenta-1,4-dien-1-ylethyl 4-(1,3-dioxobenzo[de]isoquinolin-2-yl)benzoate
SMILESCC(OC(=O)c1ccc(N2C(=O)c3cccc4cccc(c34)C2=O)cc1)C1=CCC=C1
InChIInChI=1S/C26H19NO4/c1-16(17-6-2-3-7-17)31-26(30)19-12-14-20(15-13-19)27-24(28)21-10-4-8-18-9-5-11-22(23(18)21)25(27)29/h2,4-16H,3H2,1H3
InChIKeyABFINVPUUXYLEO-UHFFFAOYSA-N
MW409.44 g/mol
LogP5.07
Rot. Bonds4

About 1-cyclopenta-1,4-dien-1-ylethyl 4-(1,3-dioxobenzo[de]isoquinolin-2-yl)benzoate

1-cyclopenta-1,4-dien-1-ylethyl 4-(1,3-dioxobenzo[de]isoquinolin-2-yl)benzoate (PubChem CID 71088215) has the molecular formula C26H19NO4 and a molecular weight of 409.44 g/mol. Its IUPAC name is 1-cyclopenta-1,4-dien-1-ylethyl 4-(1,3-dioxobenzo[de]isoquinolin-2-yl)benzoate.

Molecular Properties

Compound Name1-cyclopenta-1,4-dien-1-ylethyl 4-(1,3-dioxobenzo[de]isoquinolin-2-yl)benzoate
PubChem CID71088215
Molecular FormulaC26H19NO4
Molecular Weight409.44 g/mol
Exact Mass409.13
IUPAC Name1-cyclopenta-1,4-dien-1-ylethyl 4-(1,3-dioxobenzo[de]isoquinolin-2-yl)benzoate
SMILESCC(OC(=O)c1ccc(N2C(=O)c3cccc4cccc(c34)C2=O)cc1)C1=CCC=C1
InChIInChI=1S/C26H19NO4/c1-16(17-6-2-3-7-17)31-26(30)19-12-14-20(15-13-19)27-24(28)21-10-4-8-18-9-5-11-22(23(18)21)25(27)29/h2,4-16H,3H2,1H3
InChIKeyABFINVPUUXYLEO-UHFFFAOYSA-N
XLogP5.07
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.44
LogP ≤ 55.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-cyclopenta-1,4-dien-1-ylethyl 4-(1,3-dioxobenzo[de]isoquinolin-2-yl)benzoate?
The IUPAC name of 1-cyclopenta-1,4-dien-1-ylethyl 4-(1,3-dioxobenzo[de]isoquinolin-2-yl)benzoate (CID 71088215) is 1-cyclopenta-1,4-dien-1-ylethyl 4-(1,3-dioxobenzo[de]isoquinolin-2-yl)benzoate.
What is the SMILES notation for 1-cyclopenta-1,4-dien-1-ylethyl 4-(1,3-dioxobenzo[de]isoquinolin-2-yl)benzoate?
The canonical SMILES for 1-cyclopenta-1,4-dien-1-ylethyl 4-(1,3-dioxobenzo[de]isoquinolin-2-yl)benzoate is CC(OC(=O)c1ccc(N2C(=O)c3cccc4cccc(c34)C2=O)cc1)C1=CCC=C1.
What is the InChIKey of 1-cyclopenta-1,4-dien-1-ylethyl 4-(1,3-dioxobenzo[de]isoquinolin-2-yl)benzoate?
The InChIKey is ABFINVPUUXYLEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H19NO4/c1-16(17-6-2-3-7-17)31-26(30)19-12-14-20(15-13-19)27-24(28)21-10-4-8-18-9-5-11-22(23(18)21)25(27)29/h2,4-16H,3H2,1H3.
What are the key properties of 1-cyclopenta-1,4-dien-1-ylethyl 4-(1,3-dioxobenzo[de]isoquinolin-2-yl)benzoate?
1-cyclopenta-1,4-dien-1-ylethyl 4-(1,3-dioxobenzo[de]isoquinolin-2-yl)benzoate has a molecular weight of 409.44 g/mol, XLogP of 5.07, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopenta-1,4-dien-1-ylethyl 4-(1,3-dioxobenzo[de]isoquinolin-2-yl)benzoate is sourced from PubChem (CID 71088215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).