(6-ethyl-1,3-dioxobenzo[de]isoquinolin-2-yl) 2,3,6-triiodobenzoate

C21H12I3NO4 — CID 146370616

IUPAC(6-ethyl-1,3-dioxobenzo[de]isoquinolin-2-yl) 2,3,6-triiodobenzoate
SMILESCCc1ccc2c3c(cccc13)C(=O)N(OC(=O)c1c(I)ccc(I)c1I)C2=O
InChIInChI=1S/C21H12I3NO4/c1-2-10-6-7-13-16-11(10)4-3-5-12(16)19(26)25(20(13)27)29-21(28)17-14(22)8-9-15(23)18(17)24/h3-9H,2H2,1H3
InChIKeyQZMSMDMNUIEPQC-UHFFFAOYSA-N
MW723.04 g/mol
LogP5.58
Rot. Bonds3

About (6-ethyl-1,3-dioxobenzo[de]isoquinolin-2-yl) 2,3,6-triiodobenzoate

(6-ethyl-1,3-dioxobenzo[de]isoquinolin-2-yl) 2,3,6-triiodobenzoate (PubChem CID 146370616) has the molecular formula C21H12I3NO4 and a molecular weight of 723.04 g/mol. Its IUPAC name is (6-ethyl-1,3-dioxobenzo[de]isoquinolin-2-yl) 2,3,6-triiodobenzoate.

Molecular Properties

Compound Name(6-ethyl-1,3-dioxobenzo[de]isoquinolin-2-yl) 2,3,6-triiodobenzoate
PubChem CID146370616
Molecular FormulaC21H12I3NO4
Molecular Weight723.04 g/mol
Exact Mass722.79
IUPAC Name(6-ethyl-1,3-dioxobenzo[de]isoquinolin-2-yl) 2,3,6-triiodobenzoate
SMILESCCc1ccc2c3c(cccc13)C(=O)N(OC(=O)c1c(I)ccc(I)c1I)C2=O
InChIInChI=1S/C21H12I3NO4/c1-2-10-6-7-13-16-11(10)4-3-5-12(16)19(26)25(20(13)27)29-21(28)17-14(22)8-9-15(23)18(17)24/h3-9H,2H2,1H3
InChIKeyQZMSMDMNUIEPQC-UHFFFAOYSA-N
XLogP5.58
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500723.04
LogP ≤ 55.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

(1,3-dioxo-6-propylbenzo[de]isoquinolin-2-yl) 2,3,6-triiodobenzoate
CID 146370620
(6-octyl-1,3-dioxobenzo[de]isoquinolin-2-yl) 2,3,6-triiodobenzoate
CID 146370494
(6-heptyl-1,3-dioxobenzo[de]isoquinolin-2-yl) 2,3,6-triiodobenzoate
CID 146370478
(4,7-dibromo-1,3-dioxoisoindol-2-yl) 2,3,6-triiodobenzoate
CID 146370549
(1,3-dioxo-4,7-epoxyisoindol-2-yl) 2,3,6-triiodobenzoate
CID 146370611
(1,3-dioxobenzo[de]isoquinolin-2-yl) 3,5-diacetamido-2,4,6-triiodobenzoate
CID 146370630
6-(2-aminoethyl)-2-ethylbenzo[de]isoquinoline-1,3-dione
CID 19103875
(1,3-dioxo-6-tridecylbenzo[de]isoquinolin-2-yl) trifluoromethanesulfonate
CID 139517183
6-(2-methoxyethyl)-2-methylbenzo[de]isoquinoline-1,3-dione
CID 143238258
3-(2-butyl-1,3-dioxobenzo[de]isoquinolin-6-yl)propanoic acid
CID 58821985
(6-butyl-1,3-dioxobenzo[de]isoquinolin-2-yl) trifluoromethanesulfonate;(1,3-dioxobenzo[de]isoquinolin-2-yl) trifluoromethanesulfonate
CID 167599327
6-bromo-2-methoxybenzo[de]isoquinoline-1,3-dione
CID 4013894

Frequently Asked Questions

What is the IUPAC name of (6-ethyl-1,3-dioxobenzo[de]isoquinolin-2-yl) 2,3,6-triiodobenzoate?
The IUPAC name of (6-ethyl-1,3-dioxobenzo[de]isoquinolin-2-yl) 2,3,6-triiodobenzoate (CID 146370616) is (6-ethyl-1,3-dioxobenzo[de]isoquinolin-2-yl) 2,3,6-triiodobenzoate.
What is the SMILES notation for (6-ethyl-1,3-dioxobenzo[de]isoquinolin-2-yl) 2,3,6-triiodobenzoate?
The canonical SMILES for (6-ethyl-1,3-dioxobenzo[de]isoquinolin-2-yl) 2,3,6-triiodobenzoate is CCc1ccc2c3c(cccc13)C(=O)N(OC(=O)c1c(I)ccc(I)c1I)C2=O.
What is the InChIKey of (6-ethyl-1,3-dioxobenzo[de]isoquinolin-2-yl) 2,3,6-triiodobenzoate?
The InChIKey is QZMSMDMNUIEPQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H12I3NO4/c1-2-10-6-7-13-16-11(10)4-3-5-12(16)19(26)25(20(13)27)29-21(28)17-14(22)8-9-15(23)18(17)24/h3-9H,2H2,1H3.
What are the key properties of (6-ethyl-1,3-dioxobenzo[de]isoquinolin-2-yl) 2,3,6-triiodobenzoate?
(6-ethyl-1,3-dioxobenzo[de]isoquinolin-2-yl) 2,3,6-triiodobenzoate has a molecular weight of 723.04 g/mol, XLogP of 5.58, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6-ethyl-1,3-dioxobenzo[de]isoquinolin-2-yl) 2,3,6-triiodobenzoate is sourced from PubChem (CID 146370616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).