ethyl 6-[(3-chloro-2-fluorophenyl)methyl]-7-fluoro-1-(2-methoxycarbonyloxyethyl)-4-oxoquinoline-3-carboxylate

C23H20ClF2NO6 — CID 144602801

IUPACethyl 6-[(3-chloro-2-fluorophenyl)methyl]-7-fluoro-1-(2-methoxycarbonyloxyethyl)-4-oxoquinoline-3-carboxylate
SMILESCCOC(=O)c1cn(CCOC(=O)OC)c2cc(F)c(Cc3cccc(Cl)c3F)cc2c1=O
InChIInChI=1S/C23H20ClF2NO6/c1-3-32-22(29)16-12-27(7-8-33-23(30)31-2)19-11-18(25)14(10-15(19)21(16)28)9-13-5-4-6-17(24)20(13)26/h4-6,10-12H,3,7-9H2,1-2H3
InChIKeyYNKWCOLNPMUQJA-UHFFFAOYSA-N
MW479.86 g/mol
LogP4.48
Rot. Bonds7

About ethyl 6-[(3-chloro-2-fluorophenyl)methyl]-7-fluoro-1-(2-methoxycarbonyloxyethyl)-4-oxoquinoline-3-carboxylate

ethyl 6-[(3-chloro-2-fluorophenyl)methyl]-7-fluoro-1-(2-methoxycarbonyloxyethyl)-4-oxoquinoline-3-carboxylate (PubChem CID 144602801) has the molecular formula C23H20ClF2NO6 and a molecular weight of 479.86 g/mol. Its IUPAC name is ethyl 6-[(3-chloro-2-fluorophenyl)methyl]-7-fluoro-1-(2-methoxycarbonyloxyethyl)-4-oxoquinoline-3-carboxylate.

Molecular Properties

Compound Nameethyl 6-[(3-chloro-2-fluorophenyl)methyl]-7-fluoro-1-(2-methoxycarbonyloxyethyl)-4-oxoquinoline-3-carboxylate
PubChem CID144602801
Molecular FormulaC23H20ClF2NO6
Molecular Weight479.86 g/mol
Exact Mass479.09
IUPAC Nameethyl 6-[(3-chloro-2-fluorophenyl)methyl]-7-fluoro-1-(2-methoxycarbonyloxyethyl)-4-oxoquinoline-3-carboxylate
SMILESCCOC(=O)c1cn(CCOC(=O)OC)c2cc(F)c(Cc3cccc(Cl)c3F)cc2c1=O
InChIInChI=1S/C23H20ClF2NO6/c1-3-32-22(29)16-12-27(7-8-33-23(30)31-2)19-11-18(25)14(10-15(19)21(16)28)9-13-5-4-6-17(24)20(13)26/h4-6,10-12H,3,7-9H2,1-2H3
InChIKeyYNKWCOLNPMUQJA-UHFFFAOYSA-N
XLogP4.48
TPSA83.83 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.86
LogP ≤ 54.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze ethyl 6-[(3-chloro-2-fluorophenyl)methyl]-7-fluoro-1-(2-methoxycarbonyloxyethyl)-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 6-[(3-chloro-2-fluorophenyl)methyl]-7-fluoro-1-(2-methoxycarbonyloxyethyl)-4-oxoquinoline-3-carboxylate?
The IUPAC name of ethyl 6-[(3-chloro-2-fluorophenyl)methyl]-7-fluoro-1-(2-methoxycarbonyloxyethyl)-4-oxoquinoline-3-carboxylate (CID 144602801) is ethyl 6-[(3-chloro-2-fluorophenyl)methyl]-7-fluoro-1-(2-methoxycarbonyloxyethyl)-4-oxoquinoline-3-carboxylate.
What is the SMILES notation for ethyl 6-[(3-chloro-2-fluorophenyl)methyl]-7-fluoro-1-(2-methoxycarbonyloxyethyl)-4-oxoquinoline-3-carboxylate?
The canonical SMILES for ethyl 6-[(3-chloro-2-fluorophenyl)methyl]-7-fluoro-1-(2-methoxycarbonyloxyethyl)-4-oxoquinoline-3-carboxylate is CCOC(=O)c1cn(CCOC(=O)OC)c2cc(F)c(Cc3cccc(Cl)c3F)cc2c1=O.
What is the InChIKey of ethyl 6-[(3-chloro-2-fluorophenyl)methyl]-7-fluoro-1-(2-methoxycarbonyloxyethyl)-4-oxoquinoline-3-carboxylate?
The InChIKey is YNKWCOLNPMUQJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20ClF2NO6/c1-3-32-22(29)16-12-27(7-8-33-23(30)31-2)19-11-18(25)14(10-15(19)21(16)28)9-13-5-4-6-17(24)20(13)26/h4-6,10-12H,3,7-9H2,1-2H3.
What are the key properties of ethyl 6-[(3-chloro-2-fluorophenyl)methyl]-7-fluoro-1-(2-methoxycarbonyloxyethyl)-4-oxoquinoline-3-carboxylate?
ethyl 6-[(3-chloro-2-fluorophenyl)methyl]-7-fluoro-1-(2-methoxycarbonyloxyethyl)-4-oxoquinoline-3-carboxylate has a molecular weight of 479.86 g/mol, XLogP of 4.48, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-[(3-chloro-2-fluorophenyl)methyl]-7-fluoro-1-(2-methoxycarbonyloxyethyl)-4-oxoquinoline-3-carboxylate is sourced from PubChem (CID 144602801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).