ethyl 1-[(2S)-1-[tert-butyl(dimethyl)silyl]oxy-3,3-dimethylbutan-2-yl]-6-[(3-chloro-2-fluorophenyl)methyl]-7-fluoro-4-oxoquinoline-3-carboxylate

About ethyl 1-[(2S)-1-[tert-butyl(dimethyl)silyl]oxy-3,3-dimethylbutan-2-yl]-6-[(3-chloro-2-fluorophenyl)methyl]-7-fluoro-4-oxoquinoline-3-carboxylate

ethyl 1-[(2S)-1-[tert-butyl(dimethyl)silyl]oxy-3,3-dimethylbutan-2-yl]-6-[(3-chloro-2-fluorophenyl)methyl]-7-fluoro-4-oxoquinoline-3-carboxylate (PubChem CID 58801743) has the molecular formula C31H40ClF2NO4Si and a molecular weight of 592.20 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]-7-fluoro-4-oxoquinoline-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]-7-fluoro-4-oxoquinoline-3-carboxylate
PubChem CID	58801743
Molecular Formula	C31H40ClF2NO4Si
Molecular Weight	592.20 g/mol
Exact Mass	591.24
IUPAC Name	ethyl 1-[(2S)-1-[tert-butyl(dimethyl)silyl]oxy-3,3-dimethylbutan-2-yl]-6-[(3-chloro-2-fluorophenyl)methyl]-7-fluoro-4-oxoquinoline-3-carboxylate
SMILES	CCOC(=O)c1cn([C@H](CO[Si](C)(C)C(C)(C)C)C(C)(C)C)c2cc(F)c(Cc3cccc(Cl)c3F)cc2c1=O
InChI	InChI=1S/C31H40ClF2NO4Si/c1-10-38-29(37)22-17-35(26(30(2,3)4)18-39-40(8,9)31(5,6)7)25-16-24(33)20(15-21(25)28(22)36)14-19-12-11-13-23(32)27(19)34/h11-13,15-17,26H,10,14,18H2,1-9H3/t26-/m1/s1
InChIKey	OHVLVVWWMZLXLB-AREMUKBSSA-N
XLogP	8.31
TPSA	57.53 Å²
H-Bond Donors
H-Bond Acceptors	5
Rotatable Bonds	8
Heavy Atoms	40
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	592.20
LogP ≤ 5	8.31
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Related Compounds

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]-7-fluoro-4-oxoquinoline-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]-7-fluoro-4-oxoquinoline-3-carboxylate (CID 58801743) is ethyl 1-[(2S)-1-[tert-butyl(dimethyl)silyl]oxy-3,3-dimethylbutan-2-yl]-6-[(3-chloro-2-fluorophenyl)methyl]-7-fluoro-4-oxoquinoline-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]-7-fluoro-4-oxoquinoline-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]-7-fluoro-4-oxoquinoline-3-carboxylate is CCOC(=O)c1cn([C@H](CO[Si](C)(C)C(C)(C)C)C(C)(C)C)c2cc(F)c(Cc3cccc(Cl)c3F)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]-7-fluoro-4-oxoquinoline-3-carboxylate?

The InChIKey is OHVLVVWWMZLXLB-AREMUKBSSA-N. The full InChI is InChI=1S/C31H40ClF2NO4Si/c1-10-38-29(37)22-17-35(26(30(2,3)4)18-39-40(8,9)31(5,6)7)25-16-24(33)20(15-21(25)28(22)36)14-19-12-11-13-23(32)27(19)34/h11-13,15-17,26H,10,14,18H2,1-9H3/t26-/m1/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]-7-fluoro-4-oxoquinoline-3-carboxylate?

ethyl 1-[(2S)-1-[tert-butyl(dimethyl)silyl]oxy-3,3-dimethylbutan-2-yl]-6-[(3-chloro-2-fluorophenyl)methyl]-7-fluoro-4-oxoquinoline-3-carboxylate has a molecular weight of 592.20 g/mol, XLogP of 8.31, 8 rotatable bonds, 0 hydrogen bond donors, and 5 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]-7-fluoro-4-oxoquinoline-3-carboxylate is sourced from PubChem (CID 58801743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).