ethyl 1-[(2S)-1-[tert-butyl(dimethyl)silyl]oxy-3,3-dimethylbutan-2-yl]-6-[(3-chloro-2-fluorophenyl)methyl]-4-oxo-7-propan-2-yloxyquinoline-3-carboxylate;ethyl 1-[(2S)-1-[tert-butyl(dimethyl)silyl]oxy-3,3-dimethylbutan-2-yl]-6-iodo-4-oxo-7-propan-2-yloxyquinoline-3-carboxylate

C61H89ClFIN2O10Si2 — CID 158265861

About ethyl 1-[(2S)-1-[tert-butyl(dimethyl)silyl]oxy-3,3-dimethylbutan-2-yl]-6-[(3-chloro-2-fluorophenyl)methyl]-4-oxo-7-propan-2-yloxyquinoline-3-carboxylate;ethyl 1-[(2S)-1-[tert-butyl(dimethyl)silyl]oxy-3,3-dimethylbutan-2-yl]-6-iodo-4-oxo-7-propan-2-yloxyquinoline-3-carboxylate

ethyl 1-[(2S)-1-[tert-butyl(dimethyl)silyl]oxy-3,3-dimethylbutan-2-yl]-6-[(3-chloro-2-fluorophenyl)methyl]-4-oxo-7-propan-2-yloxyquinoline-3-carboxylate;ethyl 1-[(2S)-1-[tert-butyl(dimethyl)silyl]oxy-3,3-dimethylbutan-2-yl]-6-iodo-4-oxo-7-propan-2-yloxyquinoline-3-carboxylate (PubChem CID 158265861) has the molecular formula C61H89ClFIN2O10Si2 and a molecular weight of 1247.91 g/mol. Its IUPAC name is ethyl 1-[(2S)-1-[tert-butyl(dimethyl)silyl]oxy-3,3-dimethylbutan-2-yl]-6-[(3-chloro-2-fluorophenyl)methyl]-4-oxo-7-propan-2-yloxyquinoline-3-carboxylate;ethyl 1-[(2S)-1-[tert-butyl(dimethyl)silyl]oxy-3,3-dimethylbutan-2-yl]-6-iodo-4-oxo-7-propan-2-yloxyquinoline-3-carboxylate.

Molecular Properties

• Compound Name: ethyl 1-[(2S)-1-[tert-butyl(dimethyl)silyl]oxy-3,3-dimethylbutan-2-yl]-6-[(3-chloro-2-fluorophenyl)methyl]-4-oxo-7-propan-2-yloxyquinoline-3-carboxylate;ethyl 1-[(2S)-1-[tert-butyl(dimethyl)silyl]oxy-3,3-dimethylbutan-2-yl]-6-iodo-4-oxo-7-propan-2-yloxyquinoline-3-carboxylate
• PubChem CID: 158265861
• Molecular Formula: C61H89ClFIN2O10Si2
• Molecular Weight: 1247.91 g/mol
• Exact Mass: 1246.48
• IUPAC Name: ethyl 1-[(2S)-1-[tert-butyl(dimethyl)silyl]oxy-3,3-dimethylbutan-2-yl]-6-[(3-chloro-2-fluorophenyl)methyl]-4-oxo-7-propan-2-yloxyquinoline-3-carboxylate;ethyl 1-[(2S)-1-[tert-butyl(dimethyl)silyl]oxy-3,3-dimethylbutan-2-yl]-6-iodo-4-oxo-7-propan-2-yloxyquinoline-3-carboxylate
• SMILES: CCOC(=O)c1cn([C@H](CO[Si](C)(C)C(C)(C)C)C(C)(C)C)c2cc(OC(C)C)c(Cc3cccc(Cl)c3F)cc2c1=O.CCOC(=O)c1cn([C@H](CO[Si](C)(C)C(C)(C)C)C(C)(C)C)c2cc(OC(C)C)c(I)cc2c1=O
• InChI: InChI=1S/C34H47ClFNO5Si.C27H42INO5Si/c1-12-40-32(39)25-19-37(29(33(4,5)6)20-41-43(10,11)34(7,8)9)27-18-28(42-21(2)3)23(17-24(27)31(25)38)16-22-14-13-15-26(35)30(22)36;1-12-32-25(31)19-15-29(23(26(4,5)6)16-33-35(10,11)27(7,8)9)21-14-22(34-17(2)3)20(28)13-18(21)24(19)30/h13-15,17-19,21,29H,12,16,20H2,1-11H3;13-15,17,23H,12,16H2,1-11H3/t29-;23-/m11/s1
• InChIKey: GIKWNUGPUJHYDI-OKZYKEGESA-N
• XLogP: 16.14
• TPSA: 133.52 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 18
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1247.91
LogP ≤ 5	16.14
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[(2S)-1-[tert-butyl(dimethyl)silyl]oxy-3,3-dimethylbutan-2-yl]-6-[(3-chloro-2-fluorophenyl)methyl]-4-oxo-7-propan-2-yloxyquinoline-3-carboxylate;ethyl 1-[(2S)-1-[tert-butyl(dimethyl)silyl]oxy-3,3-dimethylbutan-2-yl]-6-iodo-4-oxo-7-propan-2-yloxyquinoline-3-carboxylate?

The IUPAC name of ethyl 1-[(2S)-1-[tert-butyl(dimethyl)silyl]oxy-3,3-dimethylbutan-2-yl]-6-[(3-chloro-2-fluorophenyl)methyl]-4-oxo-7-propan-2-yloxyquinoline-3-carboxylate;ethyl 1-[(2S)-1-[tert-butyl(dimethyl)silyl]oxy-3,3-dimethylbutan-2-yl]-6-iodo-4-oxo-7-propan-2-yloxyquinoline-3-carboxylate (CID 158265861) is ethyl 1-[(2S)-1-[tert-butyl(dimethyl)silyl]oxy-3,3-dimethylbutan-2-yl]-6-[(3-chloro-2-fluorophenyl)methyl]-4-oxo-7-propan-2-yloxyquinoline-3-carboxylate;ethyl 1-[(2S)-1-[tert-butyl(dimethyl)silyl]oxy-3,3-dimethylbutan-2-yl]-6-iodo-4-oxo-7-propan-2-yloxyquinoline-3-carboxylate.

What is the SMILES notation for ethyl 1-[(2S)-1-[tert-butyl(dimethyl)silyl]oxy-3,3-dimethylbutan-2-yl]-6-[(3-chloro-2-fluorophenyl)methyl]-4-oxo-7-propan-2-yloxyquinoline-3-carboxylate;ethyl 1-[(2S)-1-[tert-butyl(dimethyl)silyl]oxy-3,3-dimethylbutan-2-yl]-6-iodo-4-oxo-7-propan-2-yloxyquinoline-3-carboxylate?

The canonical SMILES for ethyl 1-[(2S)-1-[tert-butyl(dimethyl)silyl]oxy-3,3-dimethylbutan-2-yl]-6-[(3-chloro-2-fluorophenyl)methyl]-4-oxo-7-propan-2-yloxyquinoline-3-carboxylate;ethyl 1-[(2S)-1-[tert-butyl(dimethyl)silyl]oxy-3,3-dimethylbutan-2-yl]-6-iodo-4-oxo-7-propan-2-yloxyquinoline-3-carboxylate is CCOC(=O)c1cn([C@H](CO[Si](C)(C)C(C)(C)C)C(C)(C)C)c2cc(OC(C)C)c(Cc3cccc(Cl)c3F)cc2c1=O.CCOC(=O)c1cn([C@H](CO[Si](C)(C)C(C)(C)C)C(C)(C)C)c2cc(OC(C)C)c(I)cc2c1=O.

What is the InChIKey of ethyl 1-[(2S)-1-[tert-butyl(dimethyl)silyl]oxy-3,3-dimethylbutan-2-yl]-6-[(3-chloro-2-fluorophenyl)methyl]-4-oxo-7-propan-2-yloxyquinoline-3-carboxylate;ethyl 1-[(2S)-1-[tert-butyl(dimethyl)silyl]oxy-3,3-dimethylbutan-2-yl]-6-iodo-4-oxo-7-propan-2-yloxyquinoline-3-carboxylate?

The InChIKey is GIKWNUGPUJHYDI-OKZYKEGESA-N. The full InChI is InChI=1S/C34H47ClFNO5Si.C27H42INO5Si/c1-12-40-32(39)25-19-37(29(33(4,5)6)20-41-43(10,11)34(7,8)9)27-18-28(42-21(2)3)23(17-24(27)31(25)38)16-22-14-13-15-26(35)30(22)36;1-12-32-25(31)19-15-29(23(26(4,5)6)16-33-35(10,11)27(7,8)9)21-14-22(34-17(2)3)20(28)13-18(21)24(19)30/h13-15,17-19,21,29H,12,16,20H2,1-11H3;13-15,17,23H,12,16H2,1-11H3/t29-;23-/m11/s1.

What are the key properties of ethyl 1-[(2S)-1-[tert-butyl(dimethyl)silyl]oxy-3,3-dimethylbutan-2-yl]-6-[(3-chloro-2-fluorophenyl)methyl]-4-oxo-7-propan-2-yloxyquinoline-3-carboxylate;ethyl 1-[(2S)-1-[tert-butyl(dimethyl)silyl]oxy-3,3-dimethylbutan-2-yl]-6-iodo-4-oxo-7-propan-2-yloxyquinoline-3-carboxylate?

ethyl 1-[(2S)-1-[tert-butyl(dimethyl)silyl]oxy-3,3-dimethylbutan-2-yl]-6-[(3-chloro-2-fluorophenyl)methyl]-4-oxo-7-propan-2-yloxyquinoline-3-carboxylate;ethyl 1-[(2S)-1-[tert-butyl(dimethyl)silyl]oxy-3,3-dimethylbutan-2-yl]-6-iodo-4-oxo-7-propan-2-yloxyquinoline-3-carboxylate has a molecular weight of 1247.91 g/mol, XLogP of 16.14, 18 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 1-[(2S)-1-[tert-butyl(dimethyl)silyl]oxy-3,3-dimethylbutan-2-yl]-6-[(3-chloro-2-fluorophenyl)methyl]-4-oxo-7-propan-2-yloxyquinoline-3-carboxylate;ethyl 1-[(2S)-1-[tert-butyl(dimethyl)silyl]oxy-3,3-dimethylbutan-2-yl]-6-iodo-4-oxo-7-propan-2-yloxyquinoline-3-carboxylate is sourced from PubChem (CID 158265861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).