ethyl 1-[(3S)-2-tert-butylsilyloxy-2,4,4-trimethylpentan-3-yl]-6-[2-(2,4-difluorophenyl)ethyl]-7-fluoro-4-oxoquinoline-3-carboxylate

C32H42F3NO4Si — CID 131740230

IUPACethyl 1-[(3S)-2-tert-butylsilyloxy-2,4,4-trimethylpentan-3-yl]-6-[2-(2,4-difluorophenyl)ethyl]-7-fluoro-4-oxoquinoline-3-carboxylate
SMILESCCOC(=O)c1cn([C@@H](C(C)(C)C)C(C)(C)O[SiH2]C(C)(C)C)c2cc(F)c(CCc3ccc(F)cc3F)cc2c1=O
InChIInChI=1S/C32H42F3NO4Si/c1-10-39-28(38)23-18-36(29(30(2,3)4)32(8,9)40-41-31(5,6)7)26-17-25(35)20(15-22(26)27(23)37)12-11-19-13-14-21(33)16-24(19)34/h13-18,29H,10-12,41H2,1-9H3/t29-/m0/s1
InChIKeyFQEKTPJOIYADMN-LJAQVGFWSA-N
MW589.77 g/mol
LogP7.07
Rot. Bonds9

About ethyl 1-[(3S)-2-tert-butylsilyloxy-2,4,4-trimethylpentan-3-yl]-6-[2-(2,4-difluorophenyl)ethyl]-7-fluoro-4-oxoquinoline-3-carboxylate

ethyl 1-[(3S)-2-tert-butylsilyloxy-2,4,4-trimethylpentan-3-yl]-6-[2-(2,4-difluorophenyl)ethyl]-7-fluoro-4-oxoquinoline-3-carboxylate (PubChem CID 131740230) has the molecular formula C32H42F3NO4Si and a molecular weight of 589.77 g/mol. Its IUPAC name is ethyl 1-[(3S)-2-tert-butylsilyloxy-2,4,4-trimethylpentan-3-yl]-6-[2-(2,4-difluorophenyl)ethyl]-7-fluoro-4-oxoquinoline-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-[(3S)-2-tert-butylsilyloxy-2,4,4-trimethylpentan-3-yl]-6-[2-(2,4-difluorophenyl)ethyl]-7-fluoro-4-oxoquinoline-3-carboxylate
PubChem CID131740230
Molecular FormulaC32H42F3NO4Si
Molecular Weight589.77 g/mol
Exact Mass589.28
IUPAC Nameethyl 1-[(3S)-2-tert-butylsilyloxy-2,4,4-trimethylpentan-3-yl]-6-[2-(2,4-difluorophenyl)ethyl]-7-fluoro-4-oxoquinoline-3-carboxylate
SMILESCCOC(=O)c1cn([C@@H](C(C)(C)C)C(C)(C)O[SiH2]C(C)(C)C)c2cc(F)c(CCc3ccc(F)cc3F)cc2c1=O
InChIInChI=1S/C32H42F3NO4Si/c1-10-39-28(38)23-18-36(29(30(2,3)4)32(8,9)40-41-31(5,6)7)26-17-25(35)20(15-22(26)27(23)37)12-11-19-13-14-21(33)16-24(19)34/h13-18,29H,10-12,41H2,1-9H3/t29-/m0/s1
InChIKeyFQEKTPJOIYADMN-LJAQVGFWSA-N
XLogP7.07
TPSA57.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500589.77
LogP ≤ 57.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze ethyl 1-[(3S)-2-tert-butylsilyloxy-2,4,4-trimethylpentan-3-yl]-6-[2-(2,4-difluorophenyl)ethyl]-7-fluoro-4-oxoquinoline-3-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

ethyl 1-butan-2-yl-7-chloro-6-fluoro-4-oxoquinoline-3-carboxylate
CID 53416057
6-[(2,4-difluorophenyl)methyl]-1-[(2S)-1-hydroxy-3,3-dimethylbutan-2-yl]-7-methoxy-4-oxoquinoline-3-carboxylic acid
CID 58334838
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
ethyl 1-[(2S)-1-[tert-butyl(dimethyl)silyl]oxy-3,3-dimethylbutan-2-yl]-7-methyl-4-oxo-6-[2-(2,4,6-trifluorophenyl)ethyl]-1,8-naphthyridine-3-carboxylate
CID 58334679
ethyl 6-bromo-1-[(3S)-2-tert-butylsilyloxy-2,4-dimethylpentan-3-yl]-7-methoxy-4-oxo-1,8-naphthyridine-3-carboxylate
CID 131740166
ethyl 7-acetyl-6-fluoro-1-(4-fluorophenyl)-4-oxoquinoline-3-carboxylate
CID 70395461
6-[2-(4-fluorophenyl)ethyl]-1-[(2S)-1-hydroxy-3,3-dimethylbutan-2-yl]-7-methyl-4-oxoquinoline-3-carboxylic acid
CID 58334812
ethyl 5,6,7-trifluoro-4-oxo-1-propan-2-ylquinoline-3-carboxylate
CID 167360941
ethane;ethyl 7-methyl-4-oxo-1-propan-2-ylquinoline-3-carboxylate
CID 143904109
ethyl 1-[(2S)-1-[tert-butyl(dimethyl)silyl]oxy-3-methylbutan-2-yl]-7-methoxy-6-[2-(4-methylphenyl)ethyl]-4-oxoquinoline-3-carboxylate
CID 58334829
2-(2-ethoxycarbonyl-4-fluorophenyl)acetic acid
CID 91882242
ethyl 7-fluoro-1-[(3-fluorophenyl)methyl]-4-oxoquinoline-3-carboxylate
CID 53418933

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[(3S)-2-tert-butylsilyloxy-2,4,4-trimethylpentan-3-yl]-6-[2-(2,4-difluorophenyl)ethyl]-7-fluoro-4-oxoquinoline-3-carboxylate?
The IUPAC name of ethyl 1-[(3S)-2-tert-butylsilyloxy-2,4,4-trimethylpentan-3-yl]-6-[2-(2,4-difluorophenyl)ethyl]-7-fluoro-4-oxoquinoline-3-carboxylate (CID 131740230) is ethyl 1-[(3S)-2-tert-butylsilyloxy-2,4,4-trimethylpentan-3-yl]-6-[2-(2,4-difluorophenyl)ethyl]-7-fluoro-4-oxoquinoline-3-carboxylate.
What is the SMILES notation for ethyl 1-[(3S)-2-tert-butylsilyloxy-2,4,4-trimethylpentan-3-yl]-6-[2-(2,4-difluorophenyl)ethyl]-7-fluoro-4-oxoquinoline-3-carboxylate?
The canonical SMILES for ethyl 1-[(3S)-2-tert-butylsilyloxy-2,4,4-trimethylpentan-3-yl]-6-[2-(2,4-difluorophenyl)ethyl]-7-fluoro-4-oxoquinoline-3-carboxylate is CCOC(=O)c1cn([C@@H](C(C)(C)C)C(C)(C)O[SiH2]C(C)(C)C)c2cc(F)c(CCc3ccc(F)cc3F)cc2c1=O.
What is the InChIKey of ethyl 1-[(3S)-2-tert-butylsilyloxy-2,4,4-trimethylpentan-3-yl]-6-[2-(2,4-difluorophenyl)ethyl]-7-fluoro-4-oxoquinoline-3-carboxylate?
The InChIKey is FQEKTPJOIYADMN-LJAQVGFWSA-N. The full InChI is InChI=1S/C32H42F3NO4Si/c1-10-39-28(38)23-18-36(29(30(2,3)4)32(8,9)40-41-31(5,6)7)26-17-25(35)20(15-22(26)27(23)37)12-11-19-13-14-21(33)16-24(19)34/h13-18,29H,10-12,41H2,1-9H3/t29-/m0/s1.
What are the key properties of ethyl 1-[(3S)-2-tert-butylsilyloxy-2,4,4-trimethylpentan-3-yl]-6-[2-(2,4-difluorophenyl)ethyl]-7-fluoro-4-oxoquinoline-3-carboxylate?
ethyl 1-[(3S)-2-tert-butylsilyloxy-2,4,4-trimethylpentan-3-yl]-6-[2-(2,4-difluorophenyl)ethyl]-7-fluoro-4-oxoquinoline-3-carboxylate has a molecular weight of 589.77 g/mol, XLogP of 7.07, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[(3S)-2-tert-butylsilyloxy-2,4,4-trimethylpentan-3-yl]-6-[2-(2,4-difluorophenyl)ethyl]-7-fluoro-4-oxoquinoline-3-carboxylate is sourced from PubChem (CID 131740230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).