4-(5,11-dioxoindeno[1,2-c]isoquinolin-6-yl)butanoic acid

C20H15NO4 — CID 5288720

IUPAC4-(5,11-dioxoindeno[1,2-c]isoquinolin-6-yl)butanoic acid
SMILESO=C(O)CCCn1c2c(c3ccccc3c1=O)C(=O)c1ccccc1-2
InChIInChI=1S/C20H15NO4/c22-16(23)10-5-11-21-18-13-7-2-3-8-14(13)19(24)17(18)12-6-1-4-9-15(12)20(21)25/h1-4,6-9H,5,10-11H2,(H,22,23)
InChIKeyAHIJTWCJGCWHMT-UHFFFAOYSA-N
MW333.34 g/mol
LogP3.08
Rot. Bonds4

About 4-(5,11-dioxoindeno[1,2-c]isoquinolin-6-yl)butanoic acid

4-(5,11-dioxoindeno[1,2-c]isoquinolin-6-yl)butanoic acid (PubChem CID 5288720) has the molecular formula C20H15NO4 and a molecular weight of 333.34 g/mol. Its IUPAC name is 4-(5,11-dioxoindeno[1,2-c]isoquinolin-6-yl)butanoic acid.

Molecular Properties

Compound Name4-(5,11-dioxoindeno[1,2-c]isoquinolin-6-yl)butanoic acid
PubChem CID5288720
Molecular FormulaC20H15NO4
Molecular Weight333.34 g/mol
Exact Mass333.10
IUPAC Name4-(5,11-dioxoindeno[1,2-c]isoquinolin-6-yl)butanoic acid
SMILESO=C(O)CCCn1c2c(c3ccccc3c1=O)C(=O)c1ccccc1-2
InChIInChI=1S/C20H15NO4/c22-16(23)10-5-11-21-18-13-7-2-3-8-14(13)19(24)17(18)12-6-1-4-9-15(12)20(21)25/h1-4,6-9H,5,10-11H2,(H,22,23)
InChIKeyAHIJTWCJGCWHMT-UHFFFAOYSA-N
XLogP3.08
TPSA76.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.34
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'keto_phenone_A(11)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(5,11-dioxoindeno[1,2-c]isoquinolin-6-yl)butanoic acid?
The IUPAC name of 4-(5,11-dioxoindeno[1,2-c]isoquinolin-6-yl)butanoic acid (CID 5288720) is 4-(5,11-dioxoindeno[1,2-c]isoquinolin-6-yl)butanoic acid.
What is the SMILES notation for 4-(5,11-dioxoindeno[1,2-c]isoquinolin-6-yl)butanoic acid?
The canonical SMILES for 4-(5,11-dioxoindeno[1,2-c]isoquinolin-6-yl)butanoic acid is O=C(O)CCCn1c2c(c3ccccc3c1=O)C(=O)c1ccccc1-2.
What is the InChIKey of 4-(5,11-dioxoindeno[1,2-c]isoquinolin-6-yl)butanoic acid?
The InChIKey is AHIJTWCJGCWHMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15NO4/c22-16(23)10-5-11-21-18-13-7-2-3-8-14(13)19(24)17(18)12-6-1-4-9-15(12)20(21)25/h1-4,6-9H,5,10-11H2,(H,22,23).
What are the key properties of 4-(5,11-dioxoindeno[1,2-c]isoquinolin-6-yl)butanoic acid?
4-(5,11-dioxoindeno[1,2-c]isoquinolin-6-yl)butanoic acid has a molecular weight of 333.34 g/mol, XLogP of 3.08, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5,11-dioxoindeno[1,2-c]isoquinolin-6-yl)butanoic acid is sourced from PubChem (CID 5288720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).