2-(4-butoxy-6-chloro-2-methyl-1-oxoisoquinolin-3-yl)isoindole-1,3-dione

C22H19ClN2O4 — CID 22176021

IUPAC2-(4-butoxy-6-chloro-2-methyl-1-oxoisoquinolin-3-yl)isoindole-1,3-dione
SMILESCCCCOc1c(N2C(=O)c3ccccc3C2=O)n(C)c(=O)c2ccc(Cl)cc12
InChIInChI=1S/C22H19ClN2O4/c1-3-4-11-29-18-17-12-13(23)9-10-16(17)20(26)24(2)19(18)25-21(27)14-7-5-6-8-15(14)22(25)28/h5-10,12H,3-4,11H2,1-2H3
InChIKeyBBTQLRSBQGCJGO-UHFFFAOYSA-N
MW410.86 g/mol
LogP4.17
Rot. Bonds5

About 2-(4-butoxy-6-chloro-2-methyl-1-oxoisoquinolin-3-yl)isoindole-1,3-dione

2-(4-butoxy-6-chloro-2-methyl-1-oxoisoquinolin-3-yl)isoindole-1,3-dione (PubChem CID 22176021) has the molecular formula C22H19ClN2O4 and a molecular weight of 410.86 g/mol. Its IUPAC name is 2-(4-butoxy-6-chloro-2-methyl-1-oxoisoquinolin-3-yl)isoindole-1,3-dione.

Molecular Properties

Compound Name2-(4-butoxy-6-chloro-2-methyl-1-oxoisoquinolin-3-yl)isoindole-1,3-dione
PubChem CID22176021
Molecular FormulaC22H19ClN2O4
Molecular Weight410.86 g/mol
Exact Mass410.10
IUPAC Name2-(4-butoxy-6-chloro-2-methyl-1-oxoisoquinolin-3-yl)isoindole-1,3-dione
SMILESCCCCOc1c(N2C(=O)c3ccccc3C2=O)n(C)c(=O)c2ccc(Cl)cc12
InChIInChI=1S/C22H19ClN2O4/c1-3-4-11-29-18-17-12-13(23)9-10-16(17)20(26)24(2)19(18)25-21(27)14-7-5-6-8-15(14)22(25)28/h5-10,12H,3-4,11H2,1-2H3
InChIKeyBBTQLRSBQGCJGO-UHFFFAOYSA-N
XLogP4.17
TPSA68.61 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.86
LogP ≤ 54.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(4-butoxy-6-chloro-2-methyl-1-oxoisoquinolin-3-yl)isoindole-1,3-dione?
The IUPAC name of 2-(4-butoxy-6-chloro-2-methyl-1-oxoisoquinolin-3-yl)isoindole-1,3-dione (CID 22176021) is 2-(4-butoxy-6-chloro-2-methyl-1-oxoisoquinolin-3-yl)isoindole-1,3-dione.
What is the SMILES notation for 2-(4-butoxy-6-chloro-2-methyl-1-oxoisoquinolin-3-yl)isoindole-1,3-dione?
The canonical SMILES for 2-(4-butoxy-6-chloro-2-methyl-1-oxoisoquinolin-3-yl)isoindole-1,3-dione is CCCCOc1c(N2C(=O)c3ccccc3C2=O)n(C)c(=O)c2ccc(Cl)cc12.
What is the InChIKey of 2-(4-butoxy-6-chloro-2-methyl-1-oxoisoquinolin-3-yl)isoindole-1,3-dione?
The InChIKey is BBTQLRSBQGCJGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19ClN2O4/c1-3-4-11-29-18-17-12-13(23)9-10-16(17)20(26)24(2)19(18)25-21(27)14-7-5-6-8-15(14)22(25)28/h5-10,12H,3-4,11H2,1-2H3.
What are the key properties of 2-(4-butoxy-6-chloro-2-methyl-1-oxoisoquinolin-3-yl)isoindole-1,3-dione?
2-(4-butoxy-6-chloro-2-methyl-1-oxoisoquinolin-3-yl)isoindole-1,3-dione has a molecular weight of 410.86 g/mol, XLogP of 4.17, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-butoxy-6-chloro-2-methyl-1-oxoisoquinolin-3-yl)isoindole-1,3-dione is sourced from PubChem (CID 22176021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).