ethyl 7-chloro-6-fluoro-1-[2-hydroxy-3-(4-nitroimidazol-1-yl)propyl]-4-oxoquinoline-3-carboxylate

C18H16ClFN4O6 — CID 118714071

IUPACethyl 7-chloro-6-fluoro-1-[2-hydroxy-3-(4-nitroimidazol-1-yl)propyl]-4-oxoquinoline-3-carboxylate
SMILESCCOC(=O)c1cn(CC(O)Cn2cnc([N+](=O)[O-])c2)c2cc(Cl)c(F)cc2c1=O
InChIInChI=1S/C18H16ClFN4O6/c1-2-30-18(27)12-7-23(15-4-13(19)14(20)3-11(15)17(12)26)6-10(25)5-22-8-16(21-9-22)24(28)29/h3-4,7-10,25H,2,5-6H2,1H3
InChIKeyLMXHGMBLBPTLEY-UHFFFAOYSA-N
MW438.80 g/mol
LogP2.14
Rot. Bonds7

About ethyl 7-chloro-6-fluoro-1-[2-hydroxy-3-(4-nitroimidazol-1-yl)propyl]-4-oxoquinoline-3-carboxylate

ethyl 7-chloro-6-fluoro-1-[2-hydroxy-3-(4-nitroimidazol-1-yl)propyl]-4-oxoquinoline-3-carboxylate (PubChem CID 118714071) has the molecular formula C18H16ClFN4O6 and a molecular weight of 438.80 g/mol. Its IUPAC name is ethyl 7-chloro-6-fluoro-1-[2-hydroxy-3-(4-nitroimidazol-1-yl)propyl]-4-oxoquinoline-3-carboxylate.

Molecular Properties

Compound Nameethyl 7-chloro-6-fluoro-1-[2-hydroxy-3-(4-nitroimidazol-1-yl)propyl]-4-oxoquinoline-3-carboxylate
PubChem CID118714071
Molecular FormulaC18H16ClFN4O6
Molecular Weight438.80 g/mol
Exact Mass438.07
IUPAC Nameethyl 7-chloro-6-fluoro-1-[2-hydroxy-3-(4-nitroimidazol-1-yl)propyl]-4-oxoquinoline-3-carboxylate
SMILESCCOC(=O)c1cn(CC(O)Cn2cnc([N+](=O)[O-])c2)c2cc(Cl)c(F)cc2c1=O
InChIInChI=1S/C18H16ClFN4O6/c1-2-30-18(27)12-7-23(15-4-13(19)14(20)3-11(15)17(12)26)6-10(25)5-22-8-16(21-9-22)24(28)29/h3-4,7-10,25H,2,5-6H2,1H3
InChIKeyLMXHGMBLBPTLEY-UHFFFAOYSA-N
XLogP2.14
TPSA129.49 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.80
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze ethyl 7-chloro-6-fluoro-1-[2-hydroxy-3-(4-nitroimidazol-1-yl)propyl]-4-oxoquinoline-3-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 7-chloro-6-fluoro-1-[2-hydroxy-3-(4-nitroimidazol-1-yl)propyl]-4-oxoquinoline-3-carboxylate?
The IUPAC name of ethyl 7-chloro-6-fluoro-1-[2-hydroxy-3-(4-nitroimidazol-1-yl)propyl]-4-oxoquinoline-3-carboxylate (CID 118714071) is ethyl 7-chloro-6-fluoro-1-[2-hydroxy-3-(4-nitroimidazol-1-yl)propyl]-4-oxoquinoline-3-carboxylate.
What is the SMILES notation for ethyl 7-chloro-6-fluoro-1-[2-hydroxy-3-(4-nitroimidazol-1-yl)propyl]-4-oxoquinoline-3-carboxylate?
The canonical SMILES for ethyl 7-chloro-6-fluoro-1-[2-hydroxy-3-(4-nitroimidazol-1-yl)propyl]-4-oxoquinoline-3-carboxylate is CCOC(=O)c1cn(CC(O)Cn2cnc([N+](=O)[O-])c2)c2cc(Cl)c(F)cc2c1=O.
What is the InChIKey of ethyl 7-chloro-6-fluoro-1-[2-hydroxy-3-(4-nitroimidazol-1-yl)propyl]-4-oxoquinoline-3-carboxylate?
The InChIKey is LMXHGMBLBPTLEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16ClFN4O6/c1-2-30-18(27)12-7-23(15-4-13(19)14(20)3-11(15)17(12)26)6-10(25)5-22-8-16(21-9-22)24(28)29/h3-4,7-10,25H,2,5-6H2,1H3.
What are the key properties of ethyl 7-chloro-6-fluoro-1-[2-hydroxy-3-(4-nitroimidazol-1-yl)propyl]-4-oxoquinoline-3-carboxylate?
ethyl 7-chloro-6-fluoro-1-[2-hydroxy-3-(4-nitroimidazol-1-yl)propyl]-4-oxoquinoline-3-carboxylate has a molecular weight of 438.80 g/mol, XLogP of 2.14, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 7-chloro-6-fluoro-1-[2-hydroxy-3-(4-nitroimidazol-1-yl)propyl]-4-oxoquinoline-3-carboxylate is sourced from PubChem (CID 118714071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).