[8-ethoxy-5-fluoro-3-(4-methoxyphenyl)-4-oxoquinolin-1-yl]methyl dihydrogen phosphate

C19H19FNO7P — CID 58492524

IUPAC[8-ethoxy-5-fluoro-3-(4-methoxyphenyl)-4-oxoquinolin-1-yl]methyl dihydrogen phosphate
SMILESCCOc1ccc(F)c2c(=O)c(-c3ccc(OC)cc3)cn(COP(=O)(O)O)c12
InChIInChI=1S/C19H19FNO7P/c1-3-27-16-9-8-15(20)17-18(16)21(11-28-29(23,24)25)10-14(19(17)22)12-4-6-13(26-2)7-5-12/h4-10H,3,11H2,1-2H3,(H2,23,24,25)
InChIKeyWMRHJTJNOSYNQU-UHFFFAOYSA-N
MW423.33 g/mol
LogP3.28
Rot. Bonds7

About [8-ethoxy-5-fluoro-3-(4-methoxyphenyl)-4-oxoquinolin-1-yl]methyl dihydrogen phosphate

[8-ethoxy-5-fluoro-3-(4-methoxyphenyl)-4-oxoquinolin-1-yl]methyl dihydrogen phosphate (PubChem CID 58492524) has the molecular formula C19H19FNO7P and a molecular weight of 423.33 g/mol. Its IUPAC name is [8-ethoxy-5-fluoro-3-(4-methoxyphenyl)-4-oxoquinolin-1-yl]methyl dihydrogen phosphate.

Molecular Properties

Compound Name[8-ethoxy-5-fluoro-3-(4-methoxyphenyl)-4-oxoquinolin-1-yl]methyl dihydrogen phosphate
PubChem CID58492524
Molecular FormulaC19H19FNO7P
Molecular Weight423.33 g/mol
Exact Mass423.09
IUPAC Name[8-ethoxy-5-fluoro-3-(4-methoxyphenyl)-4-oxoquinolin-1-yl]methyl dihydrogen phosphate
SMILESCCOc1ccc(F)c2c(=O)c(-c3ccc(OC)cc3)cn(COP(=O)(O)O)c12
InChIInChI=1S/C19H19FNO7P/c1-3-27-16-9-8-15(20)17-18(16)21(11-28-29(23,24)25)10-14(19(17)22)12-4-6-13(26-2)7-5-12/h4-10H,3,11H2,1-2H3,(H2,23,24,25)
InChIKeyWMRHJTJNOSYNQU-UHFFFAOYSA-N
XLogP3.28
TPSA107.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.33
LogP ≤ 53.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [8-ethoxy-5-fluoro-3-(4-methoxyphenyl)-4-oxoquinolin-1-yl]methyl dihydrogen phosphate?
The IUPAC name of [8-ethoxy-5-fluoro-3-(4-methoxyphenyl)-4-oxoquinolin-1-yl]methyl dihydrogen phosphate (CID 58492524) is [8-ethoxy-5-fluoro-3-(4-methoxyphenyl)-4-oxoquinolin-1-yl]methyl dihydrogen phosphate.
What is the SMILES notation for [8-ethoxy-5-fluoro-3-(4-methoxyphenyl)-4-oxoquinolin-1-yl]methyl dihydrogen phosphate?
The canonical SMILES for [8-ethoxy-5-fluoro-3-(4-methoxyphenyl)-4-oxoquinolin-1-yl]methyl dihydrogen phosphate is CCOc1ccc(F)c2c(=O)c(-c3ccc(OC)cc3)cn(COP(=O)(O)O)c12.
What is the InChIKey of [8-ethoxy-5-fluoro-3-(4-methoxyphenyl)-4-oxoquinolin-1-yl]methyl dihydrogen phosphate?
The InChIKey is WMRHJTJNOSYNQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19FNO7P/c1-3-27-16-9-8-15(20)17-18(16)21(11-28-29(23,24)25)10-14(19(17)22)12-4-6-13(26-2)7-5-12/h4-10H,3,11H2,1-2H3,(H2,23,24,25).
What are the key properties of [8-ethoxy-5-fluoro-3-(4-methoxyphenyl)-4-oxoquinolin-1-yl]methyl dihydrogen phosphate?
[8-ethoxy-5-fluoro-3-(4-methoxyphenyl)-4-oxoquinolin-1-yl]methyl dihydrogen phosphate has a molecular weight of 423.33 g/mol, XLogP of 3.28, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [8-ethoxy-5-fluoro-3-(4-methoxyphenyl)-4-oxoquinolin-1-yl]methyl dihydrogen phosphate is sourced from PubChem (CID 58492524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).