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

C30H23FNO6P — CID 45104205

IUPACdibenzyl [6-(2-fluorophenyl)-[1,3]dioxolo[4,5-g]quinolin-8-yl] phosphate
SMILESO=P(OCc1ccccc1)(OCc1ccccc1)Oc1cc(-c2ccccc2F)nc2cc3c(cc12)OCO3
InChIInChI=1S/C30H23FNO6P/c31-25-14-8-7-13-23(25)26-16-28(24-15-29-30(35-20-34-29)17-27(24)32-26)38-39(33,36-18-21-9-3-1-4-10-21)37-19-22-11-5-2-6-12-22/h1-17H,18-20H2
InChIKeyCWTLCGVZBPTMDN-UHFFFAOYSA-N
MW543.49 g/mol
LogP7.69
Rot. Bonds9

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

dibenzyl [6-(2-fluorophenyl)-[1,3]dioxolo[4,5-g]quinolin-8-yl] phosphate (PubChem CID 45104205) has the molecular formula C30H23FNO6P and a molecular weight of 543.49 g/mol. Its IUPAC name is dibenzyl [6-(2-fluorophenyl)-[1,3]dioxolo[4,5-g]quinolin-8-yl] phosphate.

Molecular Properties

Compound Namedibenzyl [6-(2-fluorophenyl)-[1,3]dioxolo[4,5-g]quinolin-8-yl] phosphate
PubChem CID45104205
Molecular FormulaC30H23FNO6P
Molecular Weight543.49 g/mol
Exact Mass543.12
IUPAC Namedibenzyl [6-(2-fluorophenyl)-[1,3]dioxolo[4,5-g]quinolin-8-yl] phosphate
SMILESO=P(OCc1ccccc1)(OCc1ccccc1)Oc1cc(-c2ccccc2F)nc2cc3c(cc12)OCO3
InChIInChI=1S/C30H23FNO6P/c31-25-14-8-7-13-23(25)26-16-28(24-15-29-30(35-20-34-29)17-27(24)32-26)38-39(33,36-18-21-9-3-1-4-10-21)37-19-22-11-5-2-6-12-22/h1-17H,18-20H2
InChIKeyCWTLCGVZBPTMDN-UHFFFAOYSA-N
XLogP7.69
TPSA76.11 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.49
LogP ≤ 57.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of dibenzyl [6-(2-fluorophenyl)-[1,3]dioxolo[4,5-g]quinolin-8-yl] phosphate?
The IUPAC name of dibenzyl [6-(2-fluorophenyl)-[1,3]dioxolo[4,5-g]quinolin-8-yl] phosphate (CID 45104205) is dibenzyl [6-(2-fluorophenyl)-[1,3]dioxolo[4,5-g]quinolin-8-yl] phosphate.
What is the SMILES notation for dibenzyl [6-(2-fluorophenyl)-[1,3]dioxolo[4,5-g]quinolin-8-yl] phosphate?
The canonical SMILES for dibenzyl [6-(2-fluorophenyl)-[1,3]dioxolo[4,5-g]quinolin-8-yl] phosphate is O=P(OCc1ccccc1)(OCc1ccccc1)Oc1cc(-c2ccccc2F)nc2cc3c(cc12)OCO3.
What is the InChIKey of dibenzyl [6-(2-fluorophenyl)-[1,3]dioxolo[4,5-g]quinolin-8-yl] phosphate?
The InChIKey is CWTLCGVZBPTMDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H23FNO6P/c31-25-14-8-7-13-23(25)26-16-28(24-15-29-30(35-20-34-29)17-27(24)32-26)38-39(33,36-18-21-9-3-1-4-10-21)37-19-22-11-5-2-6-12-22/h1-17H,18-20H2.
What are the key properties of dibenzyl [6-(2-fluorophenyl)-[1,3]dioxolo[4,5-g]quinolin-8-yl] phosphate?
dibenzyl [6-(2-fluorophenyl)-[1,3]dioxolo[4,5-g]quinolin-8-yl] phosphate has a molecular weight of 543.49 g/mol, XLogP of 7.69, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dibenzyl [6-(2-fluorophenyl)-[1,3]dioxolo[4,5-g]quinolin-8-yl] phosphate is sourced from PubChem (CID 45104205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).