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

C19H17ClN2O5 — CID 7728318

IUPAC4-[3-(6-chloro-1,3-dioxobenzo[de]isoquinolin-2-yl)propanoylamino]butanoic acid
SMILESO=C(O)CCCNC(=O)CCN1C(=O)c2cccc3c(Cl)ccc(c23)C1=O
InChIInChI=1S/C19H17ClN2O5/c20-14-7-6-13-17-11(14)3-1-4-12(17)18(26)22(19(13)27)10-8-15(23)21-9-2-5-16(24)25/h1,3-4,6-7H,2,5,8-10H2,(H,21,23)(H,24,25)
InChIKeyKWDNYOLPOWGRCN-UHFFFAOYSA-N
MW388.81 g/mol
LogP2.46
Rot. Bonds7

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

4-[3-(6-chloro-1,3-dioxobenzo[de]isoquinolin-2-yl)propanoylamino]butanoic acid (PubChem CID 7728318) has the molecular formula C19H17ClN2O5 and a molecular weight of 388.81 g/mol. Its IUPAC name is 4-[3-(6-chloro-1,3-dioxobenzo[de]isoquinolin-2-yl)propanoylamino]butanoic acid.

Molecular Properties

Compound Name4-[3-(6-chloro-1,3-dioxobenzo[de]isoquinolin-2-yl)propanoylamino]butanoic acid
PubChem CID7728318
Molecular FormulaC19H17ClN2O5
Molecular Weight388.81 g/mol
Exact Mass388.08
IUPAC Name4-[3-(6-chloro-1,3-dioxobenzo[de]isoquinolin-2-yl)propanoylamino]butanoic acid
SMILESO=C(O)CCCNC(=O)CCN1C(=O)c2cccc3c(Cl)ccc(c23)C1=O
InChIInChI=1S/C19H17ClN2O5/c20-14-7-6-13-17-11(14)3-1-4-12(17)18(26)22(19(13)27)10-8-15(23)21-9-2-5-16(24)25/h1,3-4,6-7H,2,5,8-10H2,(H,21,23)(H,24,25)
InChIKeyKWDNYOLPOWGRCN-UHFFFAOYSA-N
XLogP2.46
TPSA103.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.81
LogP ≤ 52.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-[3-(1,3-dioxoisoindol-2-yl)propanoylamino]pentanoic acid
CID 119234174
N-butyl-3-(4-chloro-1,3-dioxoisoindol-2-yl)propanamide
CID 113202097
3-[4-(1,3-dioxobenzo[de]isoquinolin-2-yl)butanoylamino]propanoic acid
CID 119351013
4-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]butanoic acid
CID 146519750
2-[2-[3-(2-aminoethylamino)propylamino]ethyl]-6-chlorobenzo[de]isoquinoline-1,3-dione
CID 67770619
3-(6-bromo-1,3-dioxobenzo[de]isoquinolin-2-yl)propanoic acid
CID 6426243
6-chloro-2-[(6-chloro-1,3-dioxobenzo[de]isoquinolin-2-yl)methyl]benzo[de]isoquinoline-1,3-dione
CID 59769099
2-[3-[4-(3-aminopropylamino)butylamino]propyl]-6-chlorobenzo[de]isoquinoline-1,3-dione
CID 44521753
6-chloro-2-(2-hydroxyethyl)benzo[de]isoquinoline-1,3-dione;8-chloro-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaene-2,4-dione
CID 163733267
3-(1,3-dioxobenzo[de]isoquinolin-2-yl)-N-(2-phenylethyl)propanamide
CID 113202430
4-(6-methoxy-1,3-dioxobenzo[de]isoquinolin-2-yl)butanoic acid
CID 102004284
2-(6-amino-1,3-dioxobenzo[de]isoquinolin-2-yl)-N-[3-[[2-(6-amino-1,3-dioxobenzo[de]isoquinolin-2-yl)acetyl]amino]propyl]acetamide
CID 58690478

Frequently Asked Questions

What is the IUPAC name of 4-[3-(6-chloro-1,3-dioxobenzo[de]isoquinolin-2-yl)propanoylamino]butanoic acid?
The IUPAC name of 4-[3-(6-chloro-1,3-dioxobenzo[de]isoquinolin-2-yl)propanoylamino]butanoic acid (CID 7728318) is 4-[3-(6-chloro-1,3-dioxobenzo[de]isoquinolin-2-yl)propanoylamino]butanoic acid.
What is the SMILES notation for 4-[3-(6-chloro-1,3-dioxobenzo[de]isoquinolin-2-yl)propanoylamino]butanoic acid?
The canonical SMILES for 4-[3-(6-chloro-1,3-dioxobenzo[de]isoquinolin-2-yl)propanoylamino]butanoic acid is O=C(O)CCCNC(=O)CCN1C(=O)c2cccc3c(Cl)ccc(c23)C1=O.
What is the InChIKey of 4-[3-(6-chloro-1,3-dioxobenzo[de]isoquinolin-2-yl)propanoylamino]butanoic acid?
The InChIKey is KWDNYOLPOWGRCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17ClN2O5/c20-14-7-6-13-17-11(14)3-1-4-12(17)18(26)22(19(13)27)10-8-15(23)21-9-2-5-16(24)25/h1,3-4,6-7H,2,5,8-10H2,(H,21,23)(H,24,25).
What are the key properties of 4-[3-(6-chloro-1,3-dioxobenzo[de]isoquinolin-2-yl)propanoylamino]butanoic acid?
4-[3-(6-chloro-1,3-dioxobenzo[de]isoquinolin-2-yl)propanoylamino]butanoic acid has a molecular weight of 388.81 g/mol, XLogP of 2.46, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(6-chloro-1,3-dioxobenzo[de]isoquinolin-2-yl)propanoylamino]butanoic acid is sourced from PubChem (CID 7728318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).