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

C26H19NO4 — CID 51057193

IUPAC2-[4-(5,11-dioxoindeno[1,2-c]isoquinolin-6-yl)phenyl]butanoic acid
SMILESCCC(C(=O)O)c1ccc(-n2c3c(c4ccccc4c2=O)C(=O)c2ccccc2-3)cc1
InChIInChI=1S/C26H19NO4/c1-2-17(26(30)31)15-11-13-16(14-12-15)27-23-19-8-4-5-9-20(19)24(28)22(23)18-7-3-6-10-21(18)25(27)29/h3-14,17H,2H2,1H3,(H,30,31)
InChIKeyPDULCNVEIYYULU-UHFFFAOYSA-N
MW409.44 g/mol
LogP4.78
Rot. Bonds4

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

2-[4-(5,11-dioxoindeno[1,2-c]isoquinolin-6-yl)phenyl]butanoic acid (PubChem CID 51057193) has the molecular formula C26H19NO4 and a molecular weight of 409.44 g/mol. Its IUPAC name is 2-[4-(5,11-dioxoindeno[1,2-c]isoquinolin-6-yl)phenyl]butanoic acid.

Molecular Properties

Compound Name2-[4-(5,11-dioxoindeno[1,2-c]isoquinolin-6-yl)phenyl]butanoic acid
PubChem CID51057193
Molecular FormulaC26H19NO4
Molecular Weight409.44 g/mol
Exact Mass409.13
IUPAC Name2-[4-(5,11-dioxoindeno[1,2-c]isoquinolin-6-yl)phenyl]butanoic acid
SMILESCCC(C(=O)O)c1ccc(-n2c3c(c4ccccc4c2=O)C(=O)c2ccccc2-3)cc1
InChIInChI=1S/C26H19NO4/c1-2-17(26(30)31)15-11-13-16(14-12-15)27-23-19-8-4-5-9-20(19)24(28)22(23)18-7-3-6-10-21(18)25(27)29/h3-14,17H,2H2,1H3,(H,30,31)
InChIKeyPDULCNVEIYYULU-UHFFFAOYSA-N
XLogP4.78
TPSA76.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.44
LogP ≤ 54.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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

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Related Compounds

6-(4-fluorophenyl)indeno[1,2-c]isoquinoline-5,11-dione
CID 138585218
6-(4-chlorophenyl)indeno[1,2-c]isoquinoline-5,11-dione
CID 138585225
(2R)-2-[4-(1,3-dioxoisoindol-2-yl)phenyl]butanoic acid
CID 92953781
5-(5,11-dioxoindeno[1,2-c]isoquinolin-6-yl)-2-hydroxybenzoic acid
CID 127254030
nitric acid;2-[4-(3-oxo-1H-isoindol-2-yl)phenyl]butanoic acid
CID 56652366
2-[4-[2-(2-amino-3-pyridinyl)imidazo[4,5-b]pyridin-3-yl]phenyl]butanoic acid
CID 67312274
2-(4-benzoylphenyl)butanoic acid
CID 22621594
6-[3-(5,11-dioxoindeno[1,2-c]isoquinolin-6-yl)propyl]indeno[1,2-c]isoquinoline-5,11-dione;ethane
CID 158110774
2-(4-pyrrolidin-1-ylphenyl)butanoic acid
CID 19599631
(2S)-2-[4-(6-hydroxy-3-oxo-1H-isoindol-2-yl)phenyl]butanoic acid
CID 177469287
2-[4-(1,3-dioxo-4-propan-2-yloxy-9-propoxybenzo[f]isoindol-2-yl)phenyl]butanoic acid
CID 68692893
N-[1-(4-oxo-3-phenylquinazolin-2-yl)ethyl]-2-phenyl-N-propylbutanamide
CID 42715437

Frequently Asked Questions

What is the IUPAC name of 2-[4-(5,11-dioxoindeno[1,2-c]isoquinolin-6-yl)phenyl]butanoic acid?
The IUPAC name of 2-[4-(5,11-dioxoindeno[1,2-c]isoquinolin-6-yl)phenyl]butanoic acid (CID 51057193) is 2-[4-(5,11-dioxoindeno[1,2-c]isoquinolin-6-yl)phenyl]butanoic acid.
What is the SMILES notation for 2-[4-(5,11-dioxoindeno[1,2-c]isoquinolin-6-yl)phenyl]butanoic acid?
The canonical SMILES for 2-[4-(5,11-dioxoindeno[1,2-c]isoquinolin-6-yl)phenyl]butanoic acid is CCC(C(=O)O)c1ccc(-n2c3c(c4ccccc4c2=O)C(=O)c2ccccc2-3)cc1.
What is the InChIKey of 2-[4-(5,11-dioxoindeno[1,2-c]isoquinolin-6-yl)phenyl]butanoic acid?
The InChIKey is PDULCNVEIYYULU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H19NO4/c1-2-17(26(30)31)15-11-13-16(14-12-15)27-23-19-8-4-5-9-20(19)24(28)22(23)18-7-3-6-10-21(18)25(27)29/h3-14,17H,2H2,1H3,(H,30,31).
What are the key properties of 2-[4-(5,11-dioxoindeno[1,2-c]isoquinolin-6-yl)phenyl]butanoic acid?
2-[4-(5,11-dioxoindeno[1,2-c]isoquinolin-6-yl)phenyl]butanoic acid has a molecular weight of 409.44 g/mol, XLogP of 4.78, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(5,11-dioxoindeno[1,2-c]isoquinolin-6-yl)phenyl]butanoic acid is sourced from PubChem (CID 51057193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).