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

C31H26NO7P — CID 59392953

IUPACdibenzyl [6-(3-methoxyphenyl)-[1,3]dioxolo[4,5-g]quinolin-8-yl] phosphate
SMILESCOc1cccc(-c2cc(OP(=O)(OCc3ccccc3)OCc3ccccc3)c3cc4c(cc3n2)OCO4)c1
InChIInChI=1S/C31H26NO7P/c1-34-25-14-8-13-24(15-25)27-17-29(26-16-30-31(36-21-35-30)18-28(26)32-27)39-40(33,37-19-22-9-4-2-5-10-22)38-20-23-11-6-3-7-12-23/h2-18H,19-21H2,1H3
InChIKeyMKZCAVPZZBGQFV-UHFFFAOYSA-N
MW555.52 g/mol
LogP7.56
Rot. Bonds10

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

dibenzyl [6-(3-methoxyphenyl)-[1,3]dioxolo[4,5-g]quinolin-8-yl] phosphate (PubChem CID 59392953) has the molecular formula C31H26NO7P and a molecular weight of 555.52 g/mol. Its IUPAC name is dibenzyl [6-(3-methoxyphenyl)-[1,3]dioxolo[4,5-g]quinolin-8-yl] phosphate.

Molecular Properties

Compound Namedibenzyl [6-(3-methoxyphenyl)-[1,3]dioxolo[4,5-g]quinolin-8-yl] phosphate
PubChem CID59392953
Molecular FormulaC31H26NO7P
Molecular Weight555.52 g/mol
Exact Mass555.14
IUPAC Namedibenzyl [6-(3-methoxyphenyl)-[1,3]dioxolo[4,5-g]quinolin-8-yl] phosphate
SMILESCOc1cccc(-c2cc(OP(=O)(OCc3ccccc3)OCc3ccccc3)c3cc4c(cc3n2)OCO4)c1
InChIInChI=1S/C31H26NO7P/c1-34-25-14-8-13-24(15-25)27-17-29(26-16-30-31(36-21-35-30)18-28(26)32-27)39-40(33,37-19-22-9-4-2-5-10-22)38-20-23-11-6-3-7-12-23/h2-18H,19-21H2,1H3
InChIKeyMKZCAVPZZBGQFV-UHFFFAOYSA-N
XLogP7.56
TPSA85.34 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.52
LogP ≤ 57.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'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 [2-[3-bis(phenylmethoxy)phosphoryloxyphenyl]-6-pyrrolidin-1-ylquinolin-4-yl] phosphate
CID 58052628
4-ethoxy-N-(2-ethylphenyl)-2-(3-methoxyphenyl)quinoline-6-carboxamide
CID 46318886
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
sodium;dibenzyl [2-[3-bis(phenylmethoxy)phosphoryloxyphenyl]-6-pyrrolidin-1-ylquinolin-4-yl] phosphate;dibenzyl dimethylphosphoryl phosphate;dibenzyl [3-(4-oxo-6-pyrrolidin-1-yl-1H-quinolin-2-yl)phenyl] phosphate;hydride;2-(3-hydroxyphenyl)-6-pyrrolidin-1-yl-1H-quinolin-4-one;methanol;oxolane;[3-(4-oxo-6-pyrrolidin-1-yl-1H-quinolin-2-yl)phenyl] dihydrogen phosphate
CID 161240955
N-(2,5-dimethoxyphenyl)-4-ethoxy-2-(3-methoxyphenyl)quinoline-6-carboxamide
CID 46318861
4-ethoxy-N,2-bis(3-methoxyphenyl)quinoline-6-carboxamide
CID 46318881
N-(2-carbamoylphenyl)-4-ethoxy-2-(3-methoxyphenyl)quinoline-6-carboxamide
CID 46318898
2-(3-methoxyphenyl)-4-[2-(4-methylphenyl)ethyl]quinoline
CID 143088699
benzyl 6,8-dimethyl-[1,3]dioxolo[4,5-g]quinoline-7-carboxylate
CID 30333547
N-(4-ethoxy-2-phenylquinolin-6-yl)-1,3-benzodioxole-5-carboxamide
CID 53113418
N-(1,2-diphenylethyl)-2-(3-methoxyphenyl)quinoline-4-carboxamide
CID 42749565

Frequently Asked Questions

What is the IUPAC name of dibenzyl [6-(3-methoxyphenyl)-[1,3]dioxolo[4,5-g]quinolin-8-yl] phosphate?
The IUPAC name of dibenzyl [6-(3-methoxyphenyl)-[1,3]dioxolo[4,5-g]quinolin-8-yl] phosphate (CID 59392953) is dibenzyl [6-(3-methoxyphenyl)-[1,3]dioxolo[4,5-g]quinolin-8-yl] phosphate.
What is the SMILES notation for dibenzyl [6-(3-methoxyphenyl)-[1,3]dioxolo[4,5-g]quinolin-8-yl] phosphate?
The canonical SMILES for dibenzyl [6-(3-methoxyphenyl)-[1,3]dioxolo[4,5-g]quinolin-8-yl] phosphate is COc1cccc(-c2cc(OP(=O)(OCc3ccccc3)OCc3ccccc3)c3cc4c(cc3n2)OCO4)c1.
What is the InChIKey of dibenzyl [6-(3-methoxyphenyl)-[1,3]dioxolo[4,5-g]quinolin-8-yl] phosphate?
The InChIKey is MKZCAVPZZBGQFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H26NO7P/c1-34-25-14-8-13-24(15-25)27-17-29(26-16-30-31(36-21-35-30)18-28(26)32-27)39-40(33,37-19-22-9-4-2-5-10-22)38-20-23-11-6-3-7-12-23/h2-18H,19-21H2,1H3.
What are the key properties of dibenzyl [6-(3-methoxyphenyl)-[1,3]dioxolo[4,5-g]quinolin-8-yl] phosphate?
dibenzyl [6-(3-methoxyphenyl)-[1,3]dioxolo[4,5-g]quinolin-8-yl] phosphate has a molecular weight of 555.52 g/mol, XLogP of 7.56, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for dibenzyl [6-(3-methoxyphenyl)-[1,3]dioxolo[4,5-g]quinolin-8-yl] phosphate is sourced from PubChem (CID 59392953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).