3-(2-butyl-1,3-dioxobenzo[de]isoquinolin-6-yl)propanoic acid

C19H19NO4 — CID 58821985

IUPAC3-(2-butyl-1,3-dioxobenzo[de]isoquinolin-6-yl)propanoic acid
SMILESCCCCN1C(=O)c2cccc3c(CCC(=O)O)ccc(c23)C1=O
InChIInChI=1S/C19H19NO4/c1-2-3-11-20-18(23)14-6-4-5-13-12(8-10-16(21)22)7-9-15(17(13)14)19(20)24/h4-7,9H,2-3,8,10-11H2,1H3,(H,21,22)
InChIKeyWWEJFUNUKWIFNO-UHFFFAOYSA-N
MW325.36 g/mol
LogP3.25
Rot. Bonds6

About 3-(2-butyl-1,3-dioxobenzo[de]isoquinolin-6-yl)propanoic acid

3-(2-butyl-1,3-dioxobenzo[de]isoquinolin-6-yl)propanoic acid (PubChem CID 58821985) has the molecular formula C19H19NO4 and a molecular weight of 325.36 g/mol. Its IUPAC name is 3-(2-butyl-1,3-dioxobenzo[de]isoquinolin-6-yl)propanoic acid.

Molecular Properties

Compound Name3-(2-butyl-1,3-dioxobenzo[de]isoquinolin-6-yl)propanoic acid
PubChem CID58821985
Molecular FormulaC19H19NO4
Molecular Weight325.36 g/mol
Exact Mass325.13
IUPAC Name3-(2-butyl-1,3-dioxobenzo[de]isoquinolin-6-yl)propanoic acid
SMILESCCCCN1C(=O)c2cccc3c(CCC(=O)O)ccc(c23)C1=O
InChIInChI=1S/C19H19NO4/c1-2-3-11-20-18(23)14-6-4-5-13-12(8-10-16(21)22)7-9-15(17(13)14)19(20)24/h4-7,9H,2-3,8,10-11H2,1H3,(H,21,22)
InChIKeyWWEJFUNUKWIFNO-UHFFFAOYSA-N
XLogP3.25
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.36
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-(6-methoxy-1,3-dioxobenzo[de]isoquinolin-2-yl)butanoic acid
CID 102004284
10-[6-(dodecylamino)-1,3-dioxobenzo[de]isoquinolin-2-yl]decanoic acid
CID 171854376
10-[6-(octylamino)-1,3-dioxobenzo[de]isoquinolin-2-yl]decanoic acid
CID 171854398
12-[6-(octadecylamino)-1,3-dioxobenzo[de]isoquinolin-2-yl]dodecanoic acid
CID 171854384
4-[1,3-dioxo-6-(undecylamino)benzo[de]isoquinolin-2-yl]butanoic acid
CID 171854350
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
5-(1,3-dioxo-2-pentylbenzo[de]isoquinolin-6-yl)-16-pentyl-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(20),2,4,6,8,10(23),11(21),12,14(22),18-decaene-15,17-dione
CID 102021514
3-(2-butyl-1,3-dioxoisoindol-5-yl)propanoic acid
CID 58822045
2-butyl-6-methylsulfonylbenzo[de]isoquinoline-1,3-dione
CID 154730932

Frequently Asked Questions

What is the IUPAC name of 3-(2-butyl-1,3-dioxobenzo[de]isoquinolin-6-yl)propanoic acid?
The IUPAC name of 3-(2-butyl-1,3-dioxobenzo[de]isoquinolin-6-yl)propanoic acid (CID 58821985) is 3-(2-butyl-1,3-dioxobenzo[de]isoquinolin-6-yl)propanoic acid.
What is the SMILES notation for 3-(2-butyl-1,3-dioxobenzo[de]isoquinolin-6-yl)propanoic acid?
The canonical SMILES for 3-(2-butyl-1,3-dioxobenzo[de]isoquinolin-6-yl)propanoic acid is CCCCN1C(=O)c2cccc3c(CCC(=O)O)ccc(c23)C1=O.
What is the InChIKey of 3-(2-butyl-1,3-dioxobenzo[de]isoquinolin-6-yl)propanoic acid?
The InChIKey is WWEJFUNUKWIFNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19NO4/c1-2-3-11-20-18(23)14-6-4-5-13-12(8-10-16(21)22)7-9-15(17(13)14)19(20)24/h4-7,9H,2-3,8,10-11H2,1H3,(H,21,22).
What are the key properties of 3-(2-butyl-1,3-dioxobenzo[de]isoquinolin-6-yl)propanoic acid?
3-(2-butyl-1,3-dioxobenzo[de]isoquinolin-6-yl)propanoic acid has a molecular weight of 325.36 g/mol, XLogP of 3.25, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-butyl-1,3-dioxobenzo[de]isoquinolin-6-yl)propanoic acid is sourced from PubChem (CID 58821985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).