ethyl 4-benzoyloxy-7-[[4-fluoro-2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]phenyl]methyl]-1-methyl-2-oxo-1,5-naphthyridine-3-carboxylate

C33H33FN2O7 — CID 59799167

About ethyl 4-benzoyloxy-7-[[4-fluoro-2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]phenyl]methyl]-1-methyl-2-oxo-1,5-naphthyridine-3-carboxylate

ethyl 4-benzoyloxy-7-[[4-fluoro-2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]phenyl]methyl]-1-methyl-2-oxo-1,5-naphthyridine-3-carboxylate (PubChem CID 59799167) has the molecular formula C33H33FN2O7 and a molecular weight of 588.63 g/mol. Its IUPAC name is ethyl 4-benzoyloxy-7-[[4-fluoro-2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]phenyl]methyl]-1-methyl-2-oxo-1,5-naphthyridine-3-carboxylate.

Molecular Properties

• Compound Name: ethyl 4-benzoyloxy-7-[[4-fluoro-2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]phenyl]methyl]-1-methyl-2-oxo-1,5-naphthyridine-3-carboxylate
• PubChem CID: 59799167
• Molecular Formula: C33H33FN2O7
• Molecular Weight: 588.63 g/mol
• Exact Mass: 588.23
• IUPAC Name: ethyl 4-benzoyloxy-7-[[4-fluoro-2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]phenyl]methyl]-1-methyl-2-oxo-1,5-naphthyridine-3-carboxylate
• SMILES: CCOC(=O)c1c(OC(=O)c2ccccc2)c2ncc(Cc3ccc(F)cc3CCC(=O)OC(C)(C)C)cc2n(C)c1=O
• InChI: InChI=1S/C33H33FN2O7/c1-6-41-32(40)27-29(42-31(39)21-10-8-7-9-11-21)28-25(36(5)30(27)38)17-20(19-35-28)16-22-12-14-24(34)18-23(22)13-15-26(37)43-33(2,3)4/h7-12,14,17-19H,6,13,15-16H2,1-5H3
• InChIKey: KZRAQCUUQHMRAC-UHFFFAOYSA-N
• XLogP: 5.33
• TPSA: 113.79 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	588.63
LogP ≤ 5	5.33
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of ethyl 4-benzoyloxy-7-[[4-fluoro-2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]phenyl]methyl]-1-methyl-2-oxo-1,5-naphthyridine-3-carboxylate?

The IUPAC name of ethyl 4-benzoyloxy-7-[[4-fluoro-2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]phenyl]methyl]-1-methyl-2-oxo-1,5-naphthyridine-3-carboxylate (CID 59799167) is ethyl 4-benzoyloxy-7-[[4-fluoro-2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]phenyl]methyl]-1-methyl-2-oxo-1,5-naphthyridine-3-carboxylate.

What is the SMILES notation for ethyl 4-benzoyloxy-7-[[4-fluoro-2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]phenyl]methyl]-1-methyl-2-oxo-1,5-naphthyridine-3-carboxylate?

The canonical SMILES for ethyl 4-benzoyloxy-7-[[4-fluoro-2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]phenyl]methyl]-1-methyl-2-oxo-1,5-naphthyridine-3-carboxylate is CCOC(=O)c1c(OC(=O)c2ccccc2)c2ncc(Cc3ccc(F)cc3CCC(=O)OC(C)(C)C)cc2n(C)c1=O.

What is the InChIKey of ethyl 4-benzoyloxy-7-[[4-fluoro-2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]phenyl]methyl]-1-methyl-2-oxo-1,5-naphthyridine-3-carboxylate?

The InChIKey is KZRAQCUUQHMRAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H33FN2O7/c1-6-41-32(40)27-29(42-31(39)21-10-8-7-9-11-21)28-25(36(5)30(27)38)17-20(19-35-28)16-22-12-14-24(34)18-23(22)13-15-26(37)43-33(2,3)4/h7-12,14,17-19H,6,13,15-16H2,1-5H3.

What are the key properties of ethyl 4-benzoyloxy-7-[[4-fluoro-2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]phenyl]methyl]-1-methyl-2-oxo-1,5-naphthyridine-3-carboxylate?

ethyl 4-benzoyloxy-7-[[4-fluoro-2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]phenyl]methyl]-1-methyl-2-oxo-1,5-naphthyridine-3-carboxylate has a molecular weight of 588.63 g/mol, XLogP of 5.33, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-benzoyloxy-7-[[4-fluoro-2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]phenyl]methyl]-1-methyl-2-oxo-1,5-naphthyridine-3-carboxylate is sourced from PubChem (CID 59799167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).