ethyl 6-[(3-chloro-2-fluorophenyl)methyl]-1-[4-[hydroxy(dimethyl)silyl]-4-methylpentyl]-8-nitro-4-oxoquinoline-3-carboxylate

C27H32ClFN2O6Si — CID 71215303

IUPACethyl 6-[(3-chloro-2-fluorophenyl)methyl]-1-[4-[hydroxy(dimethyl)silyl]-4-methylpentyl]-8-nitro-4-oxoquinoline-3-carboxylate
SMILESCCOC(=O)c1cn(CCCC(C)(C)[Si](C)(C)O)c2c([N+](=O)[O-])cc(Cc3cccc(Cl)c3F)cc2c1=O
InChIInChI=1S/C27H32ClFN2O6Si/c1-6-37-26(33)20-16-30(12-8-11-27(2,3)38(4,5)36)24-19(25(20)32)14-17(15-22(24)31(34)35)13-18-9-7-10-21(28)23(18)29/h7,9-10,14-16,36H,6,8,11-13H2,1-5H3
InChIKeyXNTMUANSCFEIHM-UHFFFAOYSA-N
MW563.10 g/mol
LogP6.23
Rot. Bonds10

About ethyl 6-[(3-chloro-2-fluorophenyl)methyl]-1-[4-[hydroxy(dimethyl)silyl]-4-methylpentyl]-8-nitro-4-oxoquinoline-3-carboxylate

ethyl 6-[(3-chloro-2-fluorophenyl)methyl]-1-[4-[hydroxy(dimethyl)silyl]-4-methylpentyl]-8-nitro-4-oxoquinoline-3-carboxylate (PubChem CID 71215303) has the molecular formula C27H32ClFN2O6Si and a molecular weight of 563.10 g/mol. Its IUPAC name is ethyl 6-[(3-chloro-2-fluorophenyl)methyl]-1-[4-[hydroxy(dimethyl)silyl]-4-methylpentyl]-8-nitro-4-oxoquinoline-3-carboxylate.

Molecular Properties

Compound Nameethyl 6-[(3-chloro-2-fluorophenyl)methyl]-1-[4-[hydroxy(dimethyl)silyl]-4-methylpentyl]-8-nitro-4-oxoquinoline-3-carboxylate
PubChem CID71215303
Molecular FormulaC27H32ClFN2O6Si
Molecular Weight563.10 g/mol
Exact Mass562.17
IUPAC Nameethyl 6-[(3-chloro-2-fluorophenyl)methyl]-1-[4-[hydroxy(dimethyl)silyl]-4-methylpentyl]-8-nitro-4-oxoquinoline-3-carboxylate
SMILESCCOC(=O)c1cn(CCCC(C)(C)[Si](C)(C)O)c2c([N+](=O)[O-])cc(Cc3cccc(Cl)c3F)cc2c1=O
InChIInChI=1S/C27H32ClFN2O6Si/c1-6-37-26(33)20-16-30(12-8-11-27(2,3)38(4,5)36)24-19(25(20)32)14-17(15-22(24)31(34)35)13-18-9-7-10-21(28)23(18)29/h7,9-10,14-16,36H,6,8,11-13H2,1-5H3
InChIKeyXNTMUANSCFEIHM-UHFFFAOYSA-N
XLogP6.23
TPSA111.67 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.10
LogP ≤ 56.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

ethyl 6-[(3-chloro-2-fluorophenyl)methyl]-8-ethoxy-1-[6-[hydroxy(dimethyl)silyl]-2,2,6-trimethylheptan-3-yl]-4-oxoquinoline-3-carboxylate
CID 77417575
ethyl 6-[[2-chloro-3-(iodomethyl)phenyl]methyl]-8-fluoro-1-(2-hydroxyethyl)-4-oxoquinoline-3-carboxylate
CID 89378983
ethyl 1-[(2S)-1-[tert-butyl(dimethyl)silyl]oxy-3-methylbutan-2-yl]-7-[(3-chloro-2-fluorophenyl)methyl]-4-oxo-1,5-naphthyridine-3-carboxylate
CID 58334706
ethyl 6-[(3-chloro-2-fluorophenyl)methyl]-7-fluoro-1-(2-methoxycarbonyloxyethyl)-4-oxoquinoline-3-carboxylate
CID 144602801
ethyl 1-cyclopropyl-7,8-difluoro-6-nitro-4-oxoquinoline-3-carboxylate
CID 139840412
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-[(3-chlorophenyl)methyl]-6,7,8-trifluoro-4-oxoquinoline-3-carboxylate
CID 10834539
ethyl 1-[(2S)-1-[tert-butyl(dimethyl)silyl]oxy-3,3-dimethylbutan-2-yl]-6-[(3-chloro-2-fluorophenyl)methyl]-7-methyl-4-oxo-1,8-naphthyridine-3-carboxylate
CID 58334724
ethyl 8-[(2S)-1-[tert-butyl(dimethyl)silyl]oxy-3-methylbutan-2-yl]-3-[(3-chloro-2-fluorophenyl)methyl]-5-oxopyrido[2,3-c]pyridazine-6-carboxylate
CID 58334656
ethyl 1-[(3-chloro-2-fluorophenyl)methyl]-4-oxo-7-(4-quinolin-2-ylpiperazin-1-yl)-1,8-naphthyridine-3-carboxylate
CID 90683451
ethyl 8-fluoro-1-methyl-6-nitro-4-oxo-7-(4-pyridin-2-ylpiperazin-1-yl)quinoline-3-carboxylate
CID 11442427
CID 66985803
CID 66985803

Frequently Asked Questions

What is the IUPAC name of ethyl 6-[(3-chloro-2-fluorophenyl)methyl]-1-[4-[hydroxy(dimethyl)silyl]-4-methylpentyl]-8-nitro-4-oxoquinoline-3-carboxylate?
The IUPAC name of ethyl 6-[(3-chloro-2-fluorophenyl)methyl]-1-[4-[hydroxy(dimethyl)silyl]-4-methylpentyl]-8-nitro-4-oxoquinoline-3-carboxylate (CID 71215303) is ethyl 6-[(3-chloro-2-fluorophenyl)methyl]-1-[4-[hydroxy(dimethyl)silyl]-4-methylpentyl]-8-nitro-4-oxoquinoline-3-carboxylate.
What is the SMILES notation for ethyl 6-[(3-chloro-2-fluorophenyl)methyl]-1-[4-[hydroxy(dimethyl)silyl]-4-methylpentyl]-8-nitro-4-oxoquinoline-3-carboxylate?
The canonical SMILES for ethyl 6-[(3-chloro-2-fluorophenyl)methyl]-1-[4-[hydroxy(dimethyl)silyl]-4-methylpentyl]-8-nitro-4-oxoquinoline-3-carboxylate is CCOC(=O)c1cn(CCCC(C)(C)[Si](C)(C)O)c2c([N+](=O)[O-])cc(Cc3cccc(Cl)c3F)cc2c1=O.
What is the InChIKey of ethyl 6-[(3-chloro-2-fluorophenyl)methyl]-1-[4-[hydroxy(dimethyl)silyl]-4-methylpentyl]-8-nitro-4-oxoquinoline-3-carboxylate?
The InChIKey is XNTMUANSCFEIHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32ClFN2O6Si/c1-6-37-26(33)20-16-30(12-8-11-27(2,3)38(4,5)36)24-19(25(20)32)14-17(15-22(24)31(34)35)13-18-9-7-10-21(28)23(18)29/h7,9-10,14-16,36H,6,8,11-13H2,1-5H3.
What are the key properties of ethyl 6-[(3-chloro-2-fluorophenyl)methyl]-1-[4-[hydroxy(dimethyl)silyl]-4-methylpentyl]-8-nitro-4-oxoquinoline-3-carboxylate?
ethyl 6-[(3-chloro-2-fluorophenyl)methyl]-1-[4-[hydroxy(dimethyl)silyl]-4-methylpentyl]-8-nitro-4-oxoquinoline-3-carboxylate has a molecular weight of 563.10 g/mol, XLogP of 6.23, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-[(3-chloro-2-fluorophenyl)methyl]-1-[4-[hydroxy(dimethyl)silyl]-4-methylpentyl]-8-nitro-4-oxoquinoline-3-carboxylate is sourced from PubChem (CID 71215303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).