dibenzyl (6-selenophen-2-yl-[1,3]dioxolo[4,5-g]quinolin-8-yl) phosphate

C28H22NO6PSe — CID 140617165

IUPACdibenzyl (6-selenophen-2-yl-[1,3]dioxolo[4,5-g]quinolin-8-yl) phosphate
SMILESO=P(OCc1ccccc1)(OCc1ccccc1)Oc1cc(-c2ccc[se]2)nc2cc3c(cc12)OCO3
InChIInChI=1S/C28H22NO6PSe/c30-36(33-17-20-8-3-1-4-9-20,34-18-21-10-5-2-6-11-21)35-25-16-24(28-12-7-13-37-28)29-23-15-27-26(14-22(23)25)31-19-32-27/h1-16H,17-19H2
InChIKeyMFOQZABAFNQKEA-UHFFFAOYSA-N
MW578.42 g/mol
LogP6.61
Rot. Bonds9

About dibenzyl (6-selenophen-2-yl-[1,3]dioxolo[4,5-g]quinolin-8-yl) phosphate

dibenzyl (6-selenophen-2-yl-[1,3]dioxolo[4,5-g]quinolin-8-yl) phosphate (PubChem CID 140617165) has the molecular formula C28H22NO6PSe and a molecular weight of 578.42 g/mol. Its IUPAC name is dibenzyl (6-selenophen-2-yl-[1,3]dioxolo[4,5-g]quinolin-8-yl) phosphate.

Molecular Properties

Compound Namedibenzyl (6-selenophen-2-yl-[1,3]dioxolo[4,5-g]quinolin-8-yl) phosphate
PubChem CID140617165
Molecular FormulaC28H22NO6PSe
Molecular Weight578.42 g/mol
Exact Mass579.03
IUPAC Namedibenzyl (6-selenophen-2-yl-[1,3]dioxolo[4,5-g]quinolin-8-yl) phosphate
SMILESO=P(OCc1ccccc1)(OCc1ccccc1)Oc1cc(-c2ccc[se]2)nc2cc3c(cc12)OCO3
InChIInChI=1S/C28H22NO6PSe/c30-36(33-17-20-8-3-1-4-9-20,34-18-21-10-5-2-6-11-21)35-25-16-24(28-12-7-13-37-28)29-23-15-27-26(14-22(23)25)31-19-32-27/h1-16H,17-19H2
InChIKeyMFOQZABAFNQKEA-UHFFFAOYSA-N
XLogP6.61
TPSA76.11 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.42
LogP ≤ 56.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

dibenzyl [6-(2-fluorophenyl)-[1,3]dioxolo[4,5-g]quinolin-8-yl] phosphate
CID 45104205
dibenzyl [6-(3-methoxyphenyl)-[1,3]dioxolo[4,5-g]quinolin-8-yl] phosphate
CID 59392953
[6-(2-fluorophenyl)-[1,3]dioxolo[4,5-g]quinolin-8-yl] dihydrogen phosphate
CID 24812775
trisodium;dibenzyl dimethylphosphoryl phosphate;dibenzyl [6-(2-fluorophenyl)-[1,3]dioxolo[4,5-g]quinolin-8-yl] phosphate;6-(2-fluorophenyl)-5H-[1,3]dioxolo[4,5-g]quinolin-8-one;[6-(2-fluorophenyl)-[1,3]dioxolo[4,5-g]quinolin-8-yl] dihydrogen phosphate;[6-(2-fluorophenyl)-[1,3]dioxolo[4,5-g]quinolin-8-yl] phosphate;hydride;oxolane;iodide
CID 159008876
dibenzyl [2-[3-bis(phenylmethoxy)phosphoryloxyphenyl]-6-pyrrolidin-1-ylquinolin-4-yl] phosphate
CID 58052628
benzyl 6,8-dimethyl-[1,3]dioxolo[4,5-g]quinoline-7-carboxylate
CID 30333547
benzyl 2-bis(phenylmethoxy)phosphoryloxynaphthalene-1-carboxylate
CID 122423546
N-[4-(benzylamino)-3-cyanoquinolin-2-yl]-1,3-benzodioxole-5-carboxamide
CID 10224036
N-(4-ethoxy-2-phenylquinolin-6-yl)-1,3-benzodioxole-5-carboxamide
CID 53113418
6-(2-phenylethoxy)-[1,3]dioxolo[4,5-j]phenanthridine
CID 139237684
2-[2-(1,3-benzodioxol-5-yl)quinolin-4-yl]acetic acid
CID 91665266
2-phenyl-4-phenylmethoxyquinoline
CID 14954067

Frequently Asked Questions

What is the IUPAC name of dibenzyl (6-selenophen-2-yl-[1,3]dioxolo[4,5-g]quinolin-8-yl) phosphate?
The IUPAC name of dibenzyl (6-selenophen-2-yl-[1,3]dioxolo[4,5-g]quinolin-8-yl) phosphate (CID 140617165) is dibenzyl (6-selenophen-2-yl-[1,3]dioxolo[4,5-g]quinolin-8-yl) phosphate.
What is the SMILES notation for dibenzyl (6-selenophen-2-yl-[1,3]dioxolo[4,5-g]quinolin-8-yl) phosphate?
The canonical SMILES for dibenzyl (6-selenophen-2-yl-[1,3]dioxolo[4,5-g]quinolin-8-yl) phosphate is O=P(OCc1ccccc1)(OCc1ccccc1)Oc1cc(-c2ccc[se]2)nc2cc3c(cc12)OCO3.
What is the InChIKey of dibenzyl (6-selenophen-2-yl-[1,3]dioxolo[4,5-g]quinolin-8-yl) phosphate?
The InChIKey is MFOQZABAFNQKEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22NO6PSe/c30-36(33-17-20-8-3-1-4-9-20,34-18-21-10-5-2-6-11-21)35-25-16-24(28-12-7-13-37-28)29-23-15-27-26(14-22(23)25)31-19-32-27/h1-16H,17-19H2.
What are the key properties of dibenzyl (6-selenophen-2-yl-[1,3]dioxolo[4,5-g]quinolin-8-yl) phosphate?
dibenzyl (6-selenophen-2-yl-[1,3]dioxolo[4,5-g]quinolin-8-yl) phosphate has a molecular weight of 578.42 g/mol, XLogP of 6.61, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dibenzyl (6-selenophen-2-yl-[1,3]dioxolo[4,5-g]quinolin-8-yl) phosphate is sourced from PubChem (CID 140617165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).