ethyl 6-[[2-chloro-3-(iodomethyl)phenyl]methyl]-8-fluoro-1-(2-hydroxyethyl)-4-oxoquinoline-3-carboxylate

C22H20ClFINO4 — CID 89378983

IUPACethyl 6-[[2-chloro-3-(iodomethyl)phenyl]methyl]-8-fluoro-1-(2-hydroxyethyl)-4-oxoquinoline-3-carboxylate
SMILESCCOC(=O)c1cn(CCO)c2c(F)cc(Cc3cccc(CI)c3Cl)cc2c1=O
InChIInChI=1S/C22H20ClFINO4/c1-2-30-22(29)17-12-26(6-7-27)20-16(21(17)28)9-13(10-18(20)24)8-14-4-3-5-15(11-25)19(14)23/h3-5,9-10,12,27H,2,6-8,11H2,1H3
InChIKeyKCTZGTDNSMFBLB-UHFFFAOYSA-N
MW543.76 g/mol
LogP4.49
Rot. Bonds7

About ethyl 6-[[2-chloro-3-(iodomethyl)phenyl]methyl]-8-fluoro-1-(2-hydroxyethyl)-4-oxoquinoline-3-carboxylate

ethyl 6-[[2-chloro-3-(iodomethyl)phenyl]methyl]-8-fluoro-1-(2-hydroxyethyl)-4-oxoquinoline-3-carboxylate (PubChem CID 89378983) has the molecular formula C22H20ClFINO4 and a molecular weight of 543.76 g/mol. Its IUPAC name is ethyl 6-[[2-chloro-3-(iodomethyl)phenyl]methyl]-8-fluoro-1-(2-hydroxyethyl)-4-oxoquinoline-3-carboxylate.

Molecular Properties

Compound Nameethyl 6-[[2-chloro-3-(iodomethyl)phenyl]methyl]-8-fluoro-1-(2-hydroxyethyl)-4-oxoquinoline-3-carboxylate
PubChem CID89378983
Molecular FormulaC22H20ClFINO4
Molecular Weight543.76 g/mol
Exact Mass543.01
IUPAC Nameethyl 6-[[2-chloro-3-(iodomethyl)phenyl]methyl]-8-fluoro-1-(2-hydroxyethyl)-4-oxoquinoline-3-carboxylate
SMILESCCOC(=O)c1cn(CCO)c2c(F)cc(Cc3cccc(CI)c3Cl)cc2c1=O
InChIInChI=1S/C22H20ClFINO4/c1-2-30-22(29)17-12-26(6-7-27)20-16(21(17)28)9-13(10-18(20)24)8-14-4-3-5-15(11-25)19(14)23/h3-5,9-10,12,27H,2,6-8,11H2,1H3
InChIKeyKCTZGTDNSMFBLB-UHFFFAOYSA-N
XLogP4.49
TPSA68.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500543.76
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 6-[[2-chloro-3-(iodomethyl)phenyl]methyl]-8-fluoro-1-(2-hydroxyethyl)-4-oxoquinoline-3-carboxylate?
The IUPAC name of ethyl 6-[[2-chloro-3-(iodomethyl)phenyl]methyl]-8-fluoro-1-(2-hydroxyethyl)-4-oxoquinoline-3-carboxylate (CID 89378983) is ethyl 6-[[2-chloro-3-(iodomethyl)phenyl]methyl]-8-fluoro-1-(2-hydroxyethyl)-4-oxoquinoline-3-carboxylate.
What is the SMILES notation for ethyl 6-[[2-chloro-3-(iodomethyl)phenyl]methyl]-8-fluoro-1-(2-hydroxyethyl)-4-oxoquinoline-3-carboxylate?
The canonical SMILES for ethyl 6-[[2-chloro-3-(iodomethyl)phenyl]methyl]-8-fluoro-1-(2-hydroxyethyl)-4-oxoquinoline-3-carboxylate is CCOC(=O)c1cn(CCO)c2c(F)cc(Cc3cccc(CI)c3Cl)cc2c1=O.
What is the InChIKey of ethyl 6-[[2-chloro-3-(iodomethyl)phenyl]methyl]-8-fluoro-1-(2-hydroxyethyl)-4-oxoquinoline-3-carboxylate?
The InChIKey is KCTZGTDNSMFBLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20ClFINO4/c1-2-30-22(29)17-12-26(6-7-27)20-16(21(17)28)9-13(10-18(20)24)8-14-4-3-5-15(11-25)19(14)23/h3-5,9-10,12,27H,2,6-8,11H2,1H3.
What are the key properties of ethyl 6-[[2-chloro-3-(iodomethyl)phenyl]methyl]-8-fluoro-1-(2-hydroxyethyl)-4-oxoquinoline-3-carboxylate?
ethyl 6-[[2-chloro-3-(iodomethyl)phenyl]methyl]-8-fluoro-1-(2-hydroxyethyl)-4-oxoquinoline-3-carboxylate has a molecular weight of 543.76 g/mol, XLogP of 4.49, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-[[2-chloro-3-(iodomethyl)phenyl]methyl]-8-fluoro-1-(2-hydroxyethyl)-4-oxoquinoline-3-carboxylate is sourced from PubChem (CID 89378983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).