(1,3-dioxo-6-propylbenzo[de]isoquinolin-2-yl) 2,3,6-triiodobenzoate

C22H14I3NO4 — CID 146370620

IUPAC(1,3-dioxo-6-propylbenzo[de]isoquinolin-2-yl) 2,3,6-triiodobenzoate
SMILESCCCc1ccc2c3c(cccc13)C(=O)N(OC(=O)c1c(I)ccc(I)c1I)C2=O
InChIInChI=1S/C22H14I3NO4/c1-2-4-11-7-8-14-17-12(11)5-3-6-13(17)20(27)26(21(14)28)30-22(29)18-15(23)9-10-16(24)19(18)25/h3,5-10H,2,4H2,1H3
InChIKeyYRWCRMSHBQQRHO-UHFFFAOYSA-N
MW737.07 g/mol
LogP5.97
Rot. Bonds4

About (1,3-dioxo-6-propylbenzo[de]isoquinolin-2-yl) 2,3,6-triiodobenzoate

(1,3-dioxo-6-propylbenzo[de]isoquinolin-2-yl) 2,3,6-triiodobenzoate (PubChem CID 146370620) has the molecular formula C22H14I3NO4 and a molecular weight of 737.07 g/mol. Its IUPAC name is (1,3-dioxo-6-propylbenzo[de]isoquinolin-2-yl) 2,3,6-triiodobenzoate.

Molecular Properties

Compound Name(1,3-dioxo-6-propylbenzo[de]isoquinolin-2-yl) 2,3,6-triiodobenzoate
PubChem CID146370620
Molecular FormulaC22H14I3NO4
Molecular Weight737.07 g/mol
Exact Mass736.81
IUPAC Name(1,3-dioxo-6-propylbenzo[de]isoquinolin-2-yl) 2,3,6-triiodobenzoate
SMILESCCCc1ccc2c3c(cccc13)C(=O)N(OC(=O)c1c(I)ccc(I)c1I)C2=O
InChIInChI=1S/C22H14I3NO4/c1-2-4-11-7-8-14-17-12(11)5-3-6-13(17)20(27)26(21(14)28)30-22(29)18-15(23)9-10-16(24)19(18)25/h3,5-10H,2,4H2,1H3
InChIKeyYRWCRMSHBQQRHO-UHFFFAOYSA-N
XLogP5.97
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500737.07
LogP ≤ 55.97
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

(6-ethyl-1,3-dioxobenzo[de]isoquinolin-2-yl) 2,3,6-triiodobenzoate
CID 146370616
(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
6-(2-aminoethyl)-2-ethylbenzo[de]isoquinoline-1,3-dione
CID 19103875
(1,3-dioxo-4,7-epoxyisoindol-2-yl) 2,3,6-triiodobenzoate
CID 146370611
(1,3-dioxo-6-tridecylbenzo[de]isoquinolin-2-yl) trifluoromethanesulfonate
CID 139517183
(1,3-dioxobenzo[de]isoquinolin-2-yl) 3,5-diacetamido-2,4,6-triiodobenzoate
CID 146370630
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-(2-methoxyethyl)-2-methylbenzo[de]isoquinoline-1,3-dione
CID 143238258
2-butanoyl-6-methoxybenzo[de]isoquinoline-1,3-dione
CID 175451304

Frequently Asked Questions

What is the IUPAC name of (1,3-dioxo-6-propylbenzo[de]isoquinolin-2-yl) 2,3,6-triiodobenzoate?
The IUPAC name of (1,3-dioxo-6-propylbenzo[de]isoquinolin-2-yl) 2,3,6-triiodobenzoate (CID 146370620) is (1,3-dioxo-6-propylbenzo[de]isoquinolin-2-yl) 2,3,6-triiodobenzoate.
What is the SMILES notation for (1,3-dioxo-6-propylbenzo[de]isoquinolin-2-yl) 2,3,6-triiodobenzoate?
The canonical SMILES for (1,3-dioxo-6-propylbenzo[de]isoquinolin-2-yl) 2,3,6-triiodobenzoate is CCCc1ccc2c3c(cccc13)C(=O)N(OC(=O)c1c(I)ccc(I)c1I)C2=O.
What is the InChIKey of (1,3-dioxo-6-propylbenzo[de]isoquinolin-2-yl) 2,3,6-triiodobenzoate?
The InChIKey is YRWCRMSHBQQRHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14I3NO4/c1-2-4-11-7-8-14-17-12(11)5-3-6-13(17)20(27)26(21(14)28)30-22(29)18-15(23)9-10-16(24)19(18)25/h3,5-10H,2,4H2,1H3.
What are the key properties of (1,3-dioxo-6-propylbenzo[de]isoquinolin-2-yl) 2,3,6-triiodobenzoate?
(1,3-dioxo-6-propylbenzo[de]isoquinolin-2-yl) 2,3,6-triiodobenzoate has a molecular weight of 737.07 g/mol, XLogP of 5.97, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1,3-dioxo-6-propylbenzo[de]isoquinolin-2-yl) 2,3,6-triiodobenzoate is sourced from PubChem (CID 146370620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).