4-(6-methoxy-1,3-dioxobenzo[de]isoquinolin-2-yl)butanoic acid

C17H15NO5 — CID 102004284

IUPAC4-(6-methoxy-1,3-dioxobenzo[de]isoquinolin-2-yl)butanoic acid
SMILESCOc1ccc2c3c(cccc13)C(=O)N(CCCC(=O)O)C2=O
InChIInChI=1S/C17H15NO5/c1-23-13-8-7-12-15-10(13)4-2-5-11(15)16(21)18(17(12)22)9-3-6-14(19)20/h2,4-5,7-8H,3,6,9H2,1H3,(H,19,20)
InChIKeyQVQWDZIKEDTVML-UHFFFAOYSA-N
MW313.31 g/mol
LogP2.31
Rot. Bonds5

About 4-(6-methoxy-1,3-dioxobenzo[de]isoquinolin-2-yl)butanoic acid

4-(6-methoxy-1,3-dioxobenzo[de]isoquinolin-2-yl)butanoic acid (PubChem CID 102004284) has the molecular formula C17H15NO5 and a molecular weight of 313.31 g/mol. Its IUPAC name is 4-(6-methoxy-1,3-dioxobenzo[de]isoquinolin-2-yl)butanoic acid.

Molecular Properties

Compound Name4-(6-methoxy-1,3-dioxobenzo[de]isoquinolin-2-yl)butanoic acid
PubChem CID102004284
Molecular FormulaC17H15NO5
Molecular Weight313.31 g/mol
Exact Mass313.10
IUPAC Name4-(6-methoxy-1,3-dioxobenzo[de]isoquinolin-2-yl)butanoic acid
SMILESCOc1ccc2c3c(cccc13)C(=O)N(CCCC(=O)O)C2=O
InChIInChI=1S/C17H15NO5/c1-23-13-8-7-12-15-10(13)4-2-5-11(15)16(21)18(17(12)22)9-3-6-14(19)20/h2,4-5,7-8H,3,6,9H2,1H3,(H,19,20)
InChIKeyQVQWDZIKEDTVML-UHFFFAOYSA-N
XLogP2.31
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.31
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(2-butyl-1,3-dioxobenzo[de]isoquinolin-6-yl)propanoic acid
CID 58821985
2-butanoyl-6-methoxybenzo[de]isoquinoline-1,3-dione
CID 175451304
4-[1,3-dioxo-6-(undecylamino)benzo[de]isoquinolin-2-yl]butanoic acid
CID 171854350
2-(3-aminopropyl)-6-(2-methoxyethoxy)benzo[de]isoquinoline-1,3-dione
CID 71661976
3-(6-bromo-1,3-dioxobenzo[de]isoquinolin-2-yl)propanoic acid
CID 6426243
10-[6-(octylamino)-1,3-dioxobenzo[de]isoquinolin-2-yl]decanoic acid
CID 171854398
10-[6-(dodecylamino)-1,3-dioxobenzo[de]isoquinolin-2-yl]decanoic acid
CID 171854376
12-[6-(octadecylamino)-1,3-dioxobenzo[de]isoquinolin-2-yl]dodecanoic acid
CID 171854384
8-[6-(hexadecylamino)-1,3-dioxobenzo[de]isoquinolin-2-yl]octanoic acid
CID 171854341
11-[6-(dodecylamino)-1,3-dioxobenzo[de]isoquinolin-2-yl]undecanoic acid
CID 171854359
8-[1,3-dioxo-6-(tridecylamino)benzo[de]isoquinolin-2-yl]octanoic acid
CID 171854396
11-[6-(heptylamino)-1,3-dioxobenzo[de]isoquinolin-2-yl]undecanoic acid
CID 171854367

Frequently Asked Questions

What is the IUPAC name of 4-(6-methoxy-1,3-dioxobenzo[de]isoquinolin-2-yl)butanoic acid?
The IUPAC name of 4-(6-methoxy-1,3-dioxobenzo[de]isoquinolin-2-yl)butanoic acid (CID 102004284) is 4-(6-methoxy-1,3-dioxobenzo[de]isoquinolin-2-yl)butanoic acid.
What is the SMILES notation for 4-(6-methoxy-1,3-dioxobenzo[de]isoquinolin-2-yl)butanoic acid?
The canonical SMILES for 4-(6-methoxy-1,3-dioxobenzo[de]isoquinolin-2-yl)butanoic acid is COc1ccc2c3c(cccc13)C(=O)N(CCCC(=O)O)C2=O.
What is the InChIKey of 4-(6-methoxy-1,3-dioxobenzo[de]isoquinolin-2-yl)butanoic acid?
The InChIKey is QVQWDZIKEDTVML-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15NO5/c1-23-13-8-7-12-15-10(13)4-2-5-11(15)16(21)18(17(12)22)9-3-6-14(19)20/h2,4-5,7-8H,3,6,9H2,1H3,(H,19,20).
What are the key properties of 4-(6-methoxy-1,3-dioxobenzo[de]isoquinolin-2-yl)butanoic acid?
4-(6-methoxy-1,3-dioxobenzo[de]isoquinolin-2-yl)butanoic acid has a molecular weight of 313.31 g/mol, XLogP of 2.31, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(6-methoxy-1,3-dioxobenzo[de]isoquinolin-2-yl)butanoic acid is sourced from PubChem (CID 102004284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).