[5-fluoro-3-(4-methoxyphenyl)-4-oxo-8-propoxyquinolin-1-yl]methyl 2-phosphonooxyacetate

C22H23FNO9P — CID 58492511

IUPAC[5-fluoro-3-(4-methoxyphenyl)-4-oxo-8-propoxyquinolin-1-yl]methyl 2-phosphonooxyacetate
SMILESCCCOc1ccc(F)c2c(=O)c(-c3ccc(OC)cc3)cn(COC(=O)COP(=O)(O)O)c12
InChIInChI=1S/C22H23FNO9P/c1-3-10-31-18-9-8-17(23)20-21(18)24(13-32-19(25)12-33-34(27,28)29)11-16(22(20)26)14-4-6-15(30-2)7-5-14/h4-9,11H,3,10,12-13H2,1-2H3,(H2,27,28,29)
InChIKeyQWHBFSNVFAZBIR-UHFFFAOYSA-N
MW495.40 g/mol
LogP3.21
Rot. Bonds10

About [5-fluoro-3-(4-methoxyphenyl)-4-oxo-8-propoxyquinolin-1-yl]methyl 2-phosphonooxyacetate

[5-fluoro-3-(4-methoxyphenyl)-4-oxo-8-propoxyquinolin-1-yl]methyl 2-phosphonooxyacetate (PubChem CID 58492511) has the molecular formula C22H23FNO9P and a molecular weight of 495.40 g/mol. Its IUPAC name is [5-fluoro-3-(4-methoxyphenyl)-4-oxo-8-propoxyquinolin-1-yl]methyl 2-phosphonooxyacetate.

Molecular Properties

Compound Name[5-fluoro-3-(4-methoxyphenyl)-4-oxo-8-propoxyquinolin-1-yl]methyl 2-phosphonooxyacetate
PubChem CID58492511
Molecular FormulaC22H23FNO9P
Molecular Weight495.40 g/mol
Exact Mass495.11
IUPAC Name[5-fluoro-3-(4-methoxyphenyl)-4-oxo-8-propoxyquinolin-1-yl]methyl 2-phosphonooxyacetate
SMILESCCCOc1ccc(F)c2c(=O)c(-c3ccc(OC)cc3)cn(COC(=O)COP(=O)(O)O)c12
InChIInChI=1S/C22H23FNO9P/c1-3-10-31-18-9-8-17(23)20-21(18)24(13-32-19(25)12-33-34(27,28)29)11-16(22(20)26)14-4-6-15(30-2)7-5-14/h4-9,11H,3,10,12-13H2,1-2H3,(H2,27,28,29)
InChIKeyQWHBFSNVFAZBIR-UHFFFAOYSA-N
XLogP3.21
TPSA133.52 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.40
LogP ≤ 53.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [5-fluoro-3-(4-methoxyphenyl)-4-oxo-8-propoxyquinolin-1-yl]methyl 2-phosphonooxyacetate with MolForge

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Related Compounds

[5-fluoro-3-(4-methoxyphenyl)-4-oxo-8-propoxyquinolin-1-yl]methyl 2-ditert-butylphosphoryloxyacetate
CID 141387471
[8-ethoxy-5-fluoro-3-(4-methoxyphenyl)-4-oxoquinolin-1-yl]methyl dihydrogen phosphate
CID 58492524
[5-fluoro-3-(4-methoxyphenyl)-4-oxo-8-propoxyquinolin-1-yl]methyl 4-[bis[(2-methylpropan-2-yl)oxy]phosphoryloxy]benzoate
CID 56598860
1-(2-ethoxyethyl)-5-fluoro-3-(4-methoxyphenyl)-8-propoxyquinolin-4-one
CID 66917324
N-[3-[5-fluoro-3-(4-methoxyphenyl)-4-oxo-8-propoxyquinolin-1-yl]propyl]acetamide
CID 154461103
2-chloro-N-[3-[5-fluoro-3-(4-methoxyphenyl)-4-oxo-8-propoxyquinolin-1-yl]propyl]acetamide
CID 58492561
5-fluoro-3-(4-methoxyphenyl)-1-(2-phenylmethoxyethyl)-8-propoxyquinolin-4-one
CID 151128827
5-fluoro-1-[2-(3-hydroxypropylsulfonyl)ethyl]-3-(4-methoxyphenyl)-8-propoxyquinolin-4-one
CID 58492443
tert-butyl 2-[acetyloxy-[[5-fluoro-3-(4-methoxyphenyl)-4-oxo-8-propoxyquinolin-1-yl]methyl]amino]acetate
CID 86762137
5-fluoro-3-(4-methoxyphenyl)-1-(2-oxo-3-piperidin-4-ylpropyl)-8-propoxyquinolin-4-one
CID 58492446
(2S)-2,6-diamino-N-[2-[5-fluoro-3-(4-methoxyphenyl)-4-oxo-8-propoxyquinolin-1-yl]ethyl]hexanamide
CID 67461733
tris[[8-(cyclopropylmethoxy)-5-fluoro-3-(4-methoxyphenyl)-4-oxoquinolin-1-yl]methyl] phosphate
CID 140570251

Frequently Asked Questions

What is the IUPAC name of [5-fluoro-3-(4-methoxyphenyl)-4-oxo-8-propoxyquinolin-1-yl]methyl 2-phosphonooxyacetate?
The IUPAC name of [5-fluoro-3-(4-methoxyphenyl)-4-oxo-8-propoxyquinolin-1-yl]methyl 2-phosphonooxyacetate (CID 58492511) is [5-fluoro-3-(4-methoxyphenyl)-4-oxo-8-propoxyquinolin-1-yl]methyl 2-phosphonooxyacetate.
What is the SMILES notation for [5-fluoro-3-(4-methoxyphenyl)-4-oxo-8-propoxyquinolin-1-yl]methyl 2-phosphonooxyacetate?
The canonical SMILES for [5-fluoro-3-(4-methoxyphenyl)-4-oxo-8-propoxyquinolin-1-yl]methyl 2-phosphonooxyacetate is CCCOc1ccc(F)c2c(=O)c(-c3ccc(OC)cc3)cn(COC(=O)COP(=O)(O)O)c12.
What is the InChIKey of [5-fluoro-3-(4-methoxyphenyl)-4-oxo-8-propoxyquinolin-1-yl]methyl 2-phosphonooxyacetate?
The InChIKey is QWHBFSNVFAZBIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23FNO9P/c1-3-10-31-18-9-8-17(23)20-21(18)24(13-32-19(25)12-33-34(27,28)29)11-16(22(20)26)14-4-6-15(30-2)7-5-14/h4-9,11H,3,10,12-13H2,1-2H3,(H2,27,28,29).
What are the key properties of [5-fluoro-3-(4-methoxyphenyl)-4-oxo-8-propoxyquinolin-1-yl]methyl 2-phosphonooxyacetate?
[5-fluoro-3-(4-methoxyphenyl)-4-oxo-8-propoxyquinolin-1-yl]methyl 2-phosphonooxyacetate has a molecular weight of 495.40 g/mol, XLogP of 3.21, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [5-fluoro-3-(4-methoxyphenyl)-4-oxo-8-propoxyquinolin-1-yl]methyl 2-phosphonooxyacetate is sourced from PubChem (CID 58492511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).