tert-butyl 4-[(6-chloro-1,3-dioxobenzo[de]isoquinolin-2-yl)methyl]benzoate

C24H20ClNO4 — CID 90179814

IUPACtert-butyl 4-[(6-chloro-1,3-dioxobenzo[de]isoquinolin-2-yl)methyl]benzoate
SMILESCC(C)(C)OC(=O)c1ccc(CN2C(=O)c3cccc4c(Cl)ccc(c34)C2=O)cc1
InChIInChI=1S/C24H20ClNO4/c1-24(2,3)30-23(29)15-9-7-14(8-10-15)13-26-21(27)17-6-4-5-16-19(25)12-11-18(20(16)17)22(26)28/h4-12H,13H2,1-3H3
InChIKeyJHWTZAPTUDKGBW-UHFFFAOYSA-N
MW421.88 g/mol
LogP5.24
Rot. Bonds3

About tert-butyl 4-[(6-chloro-1,3-dioxobenzo[de]isoquinolin-2-yl)methyl]benzoate

tert-butyl 4-[(6-chloro-1,3-dioxobenzo[de]isoquinolin-2-yl)methyl]benzoate (PubChem CID 90179814) has the molecular formula C24H20ClNO4 and a molecular weight of 421.88 g/mol. Its IUPAC name is tert-butyl 4-[(6-chloro-1,3-dioxobenzo[de]isoquinolin-2-yl)methyl]benzoate.

Molecular Properties

Compound Nametert-butyl 4-[(6-chloro-1,3-dioxobenzo[de]isoquinolin-2-yl)methyl]benzoate
PubChem CID90179814
Molecular FormulaC24H20ClNO4
Molecular Weight421.88 g/mol
Exact Mass421.11
IUPAC Nametert-butyl 4-[(6-chloro-1,3-dioxobenzo[de]isoquinolin-2-yl)methyl]benzoate
SMILESCC(C)(C)OC(=O)c1ccc(CN2C(=O)c3cccc4c(Cl)ccc(c34)C2=O)cc1
InChIInChI=1S/C24H20ClNO4/c1-24(2,3)30-23(29)15-9-7-14(8-10-15)13-26-21(27)17-6-4-5-16-19(25)12-11-18(20(16)17)22(26)28/h4-12H,13H2,1-3H3
InChIKeyJHWTZAPTUDKGBW-UHFFFAOYSA-N
XLogP5.24
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.88
LogP ≤ 55.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze tert-butyl 4-[(6-chloro-1,3-dioxobenzo[de]isoquinolin-2-yl)methyl]benzoate with MolForge

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Related Compounds

tert-butyl 4-[(1-oxo-3-sulfanylideneisoindol-2-yl)methyl]benzoate
CID 149458366
6-chloro-2-[(6-chloro-1,3-dioxobenzo[de]isoquinolin-2-yl)methyl]benzo[de]isoquinoline-1,3-dione
CID 59769099
4-[(6-amino-1,3-dioxobenzo[de]isoquinolin-2-yl)methyl]benzamide
CID 126607991
tert-butyl 4-[(1,1,3-trioxo-1,2-benzothiazol-2-yl)methyl]benzoate
CID 118707404
4-[(6-nitro-1,3-dioxobenzo[de]isoquinolin-2-yl)methyl]benzoic acid
CID 2924867
N-hydroxy-4-[[6-(hydroxymethyl)-1,3-dioxobenzo[de]isoquinolin-2-yl]methyl]benzamide
CID 166501803
methyl 4-[4-[(1,3-dioxoisoindol-2-yl)methyl]benzoyl]benzoate
CID 102121064
6-bromo-2-[[4-(hydroxymethyl)phenyl]methyl]benzo[de]isoquinoline-1,3-dione
CID 175160869
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
tert-butyl 4-[2-[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]phenyl]benzoate
CID 173271816
tert-butyl 4-[[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]methyl]benzoate
CID 70169590
[2-[(4-chlorophenyl)methylamino]-2-oxoethyl] 4-[(1,3-dioxoisoindol-2-yl)methyl]benzoate
CID 46543557

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[(6-chloro-1,3-dioxobenzo[de]isoquinolin-2-yl)methyl]benzoate?
The IUPAC name of tert-butyl 4-[(6-chloro-1,3-dioxobenzo[de]isoquinolin-2-yl)methyl]benzoate (CID 90179814) is tert-butyl 4-[(6-chloro-1,3-dioxobenzo[de]isoquinolin-2-yl)methyl]benzoate.
What is the SMILES notation for tert-butyl 4-[(6-chloro-1,3-dioxobenzo[de]isoquinolin-2-yl)methyl]benzoate?
The canonical SMILES for tert-butyl 4-[(6-chloro-1,3-dioxobenzo[de]isoquinolin-2-yl)methyl]benzoate is CC(C)(C)OC(=O)c1ccc(CN2C(=O)c3cccc4c(Cl)ccc(c34)C2=O)cc1.
What is the InChIKey of tert-butyl 4-[(6-chloro-1,3-dioxobenzo[de]isoquinolin-2-yl)methyl]benzoate?
The InChIKey is JHWTZAPTUDKGBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20ClNO4/c1-24(2,3)30-23(29)15-9-7-14(8-10-15)13-26-21(27)17-6-4-5-16-19(25)12-11-18(20(16)17)22(26)28/h4-12H,13H2,1-3H3.
What are the key properties of tert-butyl 4-[(6-chloro-1,3-dioxobenzo[de]isoquinolin-2-yl)methyl]benzoate?
tert-butyl 4-[(6-chloro-1,3-dioxobenzo[de]isoquinolin-2-yl)methyl]benzoate has a molecular weight of 421.88 g/mol, XLogP of 5.24, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[(6-chloro-1,3-dioxobenzo[de]isoquinolin-2-yl)methyl]benzoate is sourced from PubChem (CID 90179814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).