2-(2-cyclopenta-2,4-dien-1-ylethynyl)-6-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]benzo[de]isoquinoline-1,3-dione

C26H25NO6 — CID 122381519

IUPAC2-(2-cyclopenta-2,4-dien-1-ylethynyl)-6-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]benzo[de]isoquinoline-1,3-dione
SMILESCOCCOCCOCCOc1ccc2c3c(cccc13)C(=O)N(C#CC1C=CC=C1)C2=O
InChIInChI=1S/C26H25NO6/c1-30-13-14-31-15-16-32-17-18-33-23-10-9-22-24-20(23)7-4-8-21(24)25(28)27(26(22)29)12-11-19-5-2-3-6-19/h2-10,19H,13-18H2,1H3
InChIKeyUFJILLGJUATIQM-UHFFFAOYSA-N
MW447.49 g/mol
LogP3.20
Rot. Bonds10

About 2-(2-cyclopenta-2,4-dien-1-ylethynyl)-6-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]benzo[de]isoquinoline-1,3-dione

2-(2-cyclopenta-2,4-dien-1-ylethynyl)-6-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]benzo[de]isoquinoline-1,3-dione (PubChem CID 122381519) has the molecular formula C26H25NO6 and a molecular weight of 447.49 g/mol. Its IUPAC name is 2-(2-cyclopenta-2,4-dien-1-ylethynyl)-6-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]benzo[de]isoquinoline-1,3-dione.

Molecular Properties

Compound Name2-(2-cyclopenta-2,4-dien-1-ylethynyl)-6-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]benzo[de]isoquinoline-1,3-dione
PubChem CID122381519
Molecular FormulaC26H25NO6
Molecular Weight447.49 g/mol
Exact Mass447.17
IUPAC Name2-(2-cyclopenta-2,4-dien-1-ylethynyl)-6-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]benzo[de]isoquinoline-1,3-dione
SMILESCOCCOCCOCCOc1ccc2c3c(cccc13)C(=O)N(C#CC1C=CC=C1)C2=O
InChIInChI=1S/C26H25NO6/c1-30-13-14-31-15-16-32-17-18-33-23-10-9-22-24-20(23)7-4-8-21(24)25(28)27(26(22)29)12-11-19-5-2-3-6-19/h2-10,19H,13-18H2,1H3
InChIKeyUFJILLGJUATIQM-UHFFFAOYSA-N
XLogP3.20
TPSA74.30 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.49
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(2-cyclopenta-2,4-dien-1-ylethynyl)-6-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]benzo[de]isoquinoline-1,3-dione?
The IUPAC name of 2-(2-cyclopenta-2,4-dien-1-ylethynyl)-6-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]benzo[de]isoquinoline-1,3-dione (CID 122381519) is 2-(2-cyclopenta-2,4-dien-1-ylethynyl)-6-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]benzo[de]isoquinoline-1,3-dione.
What is the SMILES notation for 2-(2-cyclopenta-2,4-dien-1-ylethynyl)-6-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]benzo[de]isoquinoline-1,3-dione?
The canonical SMILES for 2-(2-cyclopenta-2,4-dien-1-ylethynyl)-6-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]benzo[de]isoquinoline-1,3-dione is COCCOCCOCCOc1ccc2c3c(cccc13)C(=O)N(C#CC1C=CC=C1)C2=O.
What is the InChIKey of 2-(2-cyclopenta-2,4-dien-1-ylethynyl)-6-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]benzo[de]isoquinoline-1,3-dione?
The InChIKey is UFJILLGJUATIQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25NO6/c1-30-13-14-31-15-16-32-17-18-33-23-10-9-22-24-20(23)7-4-8-21(24)25(28)27(26(22)29)12-11-19-5-2-3-6-19/h2-10,19H,13-18H2,1H3.
What are the key properties of 2-(2-cyclopenta-2,4-dien-1-ylethynyl)-6-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]benzo[de]isoquinoline-1,3-dione?
2-(2-cyclopenta-2,4-dien-1-ylethynyl)-6-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]benzo[de]isoquinoline-1,3-dione has a molecular weight of 447.49 g/mol, XLogP of 3.20, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-cyclopenta-2,4-dien-1-ylethynyl)-6-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]benzo[de]isoquinoline-1,3-dione is sourced from PubChem (CID 122381519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).