[5-fluoro-3-(4-methoxyphenyl)-4-oxo-8-propoxyquinolin-1-yl]methyl 4-[bis[(2-methylpropan-2-yl)oxy]phosphoryloxy]benzoate

C35H41FNO9P — CID 56598860

About [5-fluoro-3-(4-methoxyphenyl)-4-oxo-8-propoxyquinolin-1-yl]methyl 4-[bis[(2-methylpropan-2-yl)oxy]phosphoryloxy]benzoate

[5-fluoro-3-(4-methoxyphenyl)-4-oxo-8-propoxyquinolin-1-yl]methyl 4-[bis[(2-methylpropan-2-yl)oxy]phosphoryloxy]benzoate (PubChem CID 56598860) has the molecular formula C35H41FNO9P and a molecular weight of 669.68 g/mol. Its IUPAC name is [5-fluoro-3-(4-methoxyphenyl)-4-oxo-8-propoxyquinolin-1-yl]methyl 4-[bis[(2-methylpropan-2-yl)oxy]phosphoryloxy]benzoate.

Molecular Properties

• Compound Name: [5-fluoro-3-(4-methoxyphenyl)-4-oxo-8-propoxyquinolin-1-yl]methyl 4-[bis[(2-methylpropan-2-yl)oxy]phosphoryloxy]benzoate
• PubChem CID: 56598860
• Molecular Formula: C35H41FNO9P
• Molecular Weight: 669.68 g/mol
• Exact Mass: 669.25
• IUPAC Name: [5-fluoro-3-(4-methoxyphenyl)-4-oxo-8-propoxyquinolin-1-yl]methyl 4-[bis[(2-methylpropan-2-yl)oxy]phosphoryloxy]benzoate
• SMILES: CCCOc1ccc(F)c2c(=O)c(-c3ccc(OC)cc3)cn(COC(=O)c3ccc(OP(=O)(OC(C)(C)C)OC(C)(C)C)cc3)c12
• InChI: InChI=1S/C35H41FNO9P/c1-9-20-42-29-19-18-28(36)30-31(29)37(21-27(32(30)38)23-10-14-25(41-8)15-11-23)22-43-33(39)24-12-16-26(17-13-24)44-47(40,45-34(2,3)4)46-35(5,6)7/h10-19,21H,9,20,22H2,1-8H3
• InChIKey: OLNOPFNUUGTDOH-UHFFFAOYSA-N
• XLogP: 8.54
• TPSA: 111.52 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	669.68
LogP ≤ 5	8.54
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [5-fluoro-3-(4-methoxyphenyl)-4-oxo-8-propoxyquinolin-1-yl]methyl 4-[bis[(2-methylpropan-2-yl)oxy]phosphoryloxy]benzoate?

The IUPAC name of [5-fluoro-3-(4-methoxyphenyl)-4-oxo-8-propoxyquinolin-1-yl]methyl 4-[bis[(2-methylpropan-2-yl)oxy]phosphoryloxy]benzoate (CID 56598860) is [5-fluoro-3-(4-methoxyphenyl)-4-oxo-8-propoxyquinolin-1-yl]methyl 4-[bis[(2-methylpropan-2-yl)oxy]phosphoryloxy]benzoate.

What is the SMILES notation for [5-fluoro-3-(4-methoxyphenyl)-4-oxo-8-propoxyquinolin-1-yl]methyl 4-[bis[(2-methylpropan-2-yl)oxy]phosphoryloxy]benzoate?

The canonical SMILES for [5-fluoro-3-(4-methoxyphenyl)-4-oxo-8-propoxyquinolin-1-yl]methyl 4-[bis[(2-methylpropan-2-yl)oxy]phosphoryloxy]benzoate is CCCOc1ccc(F)c2c(=O)c(-c3ccc(OC)cc3)cn(COC(=O)c3ccc(OP(=O)(OC(C)(C)C)OC(C)(C)C)cc3)c12.

What is the InChIKey of [5-fluoro-3-(4-methoxyphenyl)-4-oxo-8-propoxyquinolin-1-yl]methyl 4-[bis[(2-methylpropan-2-yl)oxy]phosphoryloxy]benzoate?

The InChIKey is OLNOPFNUUGTDOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H41FNO9P/c1-9-20-42-29-19-18-28(36)30-31(29)37(21-27(32(30)38)23-10-14-25(41-8)15-11-23)22-43-33(39)24-12-16-26(17-13-24)44-47(40,45-34(2,3)4)46-35(5,6)7/h10-19,21H,9,20,22H2,1-8H3.

What are the key properties of [5-fluoro-3-(4-methoxyphenyl)-4-oxo-8-propoxyquinolin-1-yl]methyl 4-[bis[(2-methylpropan-2-yl)oxy]phosphoryloxy]benzoate?

[5-fluoro-3-(4-methoxyphenyl)-4-oxo-8-propoxyquinolin-1-yl]methyl 4-[bis[(2-methylpropan-2-yl)oxy]phosphoryloxy]benzoate has a molecular weight of 669.68 g/mol, XLogP of 8.54, 12 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [5-fluoro-3-(4-methoxyphenyl)-4-oxo-8-propoxyquinolin-1-yl]methyl 4-[bis[(2-methylpropan-2-yl)oxy]phosphoryloxy]benzoate is sourced from PubChem (CID 56598860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).