tert-butyl 2-[acetyloxy-[[5-fluoro-3-(4-methoxyphenyl)-4-oxo-8-propoxyquinolin-1-yl]methyl]amino]acetate

C28H33FN2O7 — CID 86762137

About tert-butyl 2-[acetyloxy-[[5-fluoro-3-(4-methoxyphenyl)-4-oxo-8-propoxyquinolin-1-yl]methyl]amino]acetate

tert-butyl 2-[acetyloxy-[[5-fluoro-3-(4-methoxyphenyl)-4-oxo-8-propoxyquinolin-1-yl]methyl]amino]acetate (PubChem CID 86762137) has the molecular formula C28H33FN2O7 and a molecular weight of 528.58 g/mol. Its IUPAC name is tert-butyl 2-[acetyloxy-[[5-fluoro-3-(4-methoxyphenyl)-4-oxo-8-propoxyquinolin-1-yl]methyl]amino]acetate.

Molecular Properties

• Compound Name: tert-butyl 2-[acetyloxy-[[5-fluoro-3-(4-methoxyphenyl)-4-oxo-8-propoxyquinolin-1-yl]methyl]amino]acetate
• PubChem CID: 86762137
• Molecular Formula: C28H33FN2O7
• Molecular Weight: 528.58 g/mol
• Exact Mass: 528.23
• IUPAC Name: tert-butyl 2-[acetyloxy-[[5-fluoro-3-(4-methoxyphenyl)-4-oxo-8-propoxyquinolin-1-yl]methyl]amino]acetate
• SMILES: CCCOc1ccc(F)c2c(=O)c(-c3ccc(OC)cc3)cn(CN(CC(=O)OC(C)(C)C)OC(C)=O)c12
• InChI: InChI=1S/C28H33FN2O7/c1-7-14-36-23-13-12-22(29)25-26(23)30(15-21(27(25)34)19-8-10-20(35-6)11-9-19)17-31(38-18(2)32)16-24(33)37-28(3,4)5/h8-13,15H,7,14,16-17H2,1-6H3
• InChIKey: CLUGBKQPTIJRMU-UHFFFAOYSA-N
• XLogP: 4.68
• TPSA: 96.30 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	528.58
LogP ≤ 5	4.68
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[acetyloxy-[[5-fluoro-3-(4-methoxyphenyl)-4-oxo-8-propoxyquinolin-1-yl]methyl]amino]acetate?

The IUPAC name of tert-butyl 2-[acetyloxy-[[5-fluoro-3-(4-methoxyphenyl)-4-oxo-8-propoxyquinolin-1-yl]methyl]amino]acetate (CID 86762137) is tert-butyl 2-[acetyloxy-[[5-fluoro-3-(4-methoxyphenyl)-4-oxo-8-propoxyquinolin-1-yl]methyl]amino]acetate.

What is the SMILES notation for tert-butyl 2-[acetyloxy-[[5-fluoro-3-(4-methoxyphenyl)-4-oxo-8-propoxyquinolin-1-yl]methyl]amino]acetate?

The canonical SMILES for tert-butyl 2-[acetyloxy-[[5-fluoro-3-(4-methoxyphenyl)-4-oxo-8-propoxyquinolin-1-yl]methyl]amino]acetate is CCCOc1ccc(F)c2c(=O)c(-c3ccc(OC)cc3)cn(CN(CC(=O)OC(C)(C)C)OC(C)=O)c12.

What is the InChIKey of tert-butyl 2-[acetyloxy-[[5-fluoro-3-(4-methoxyphenyl)-4-oxo-8-propoxyquinolin-1-yl]methyl]amino]acetate?

The InChIKey is CLUGBKQPTIJRMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33FN2O7/c1-7-14-36-23-13-12-22(29)25-26(23)30(15-21(27(25)34)19-8-10-20(35-6)11-9-19)17-31(38-18(2)32)16-24(33)37-28(3,4)5/h8-13,15H,7,14,16-17H2,1-6H3.

What are the key properties of tert-butyl 2-[acetyloxy-[[5-fluoro-3-(4-methoxyphenyl)-4-oxo-8-propoxyquinolin-1-yl]methyl]amino]acetate?

tert-butyl 2-[acetyloxy-[[5-fluoro-3-(4-methoxyphenyl)-4-oxo-8-propoxyquinolin-1-yl]methyl]amino]acetate has a molecular weight of 528.58 g/mol, XLogP of 4.68, 10 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[acetyloxy-[[5-fluoro-3-(4-methoxyphenyl)-4-oxo-8-propoxyquinolin-1-yl]methyl]amino]acetate is sourced from PubChem (CID 86762137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).