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

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Launch Full Analysis

Related Compounds

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
6-[(3-chloro-2-fluorophenyl)methyl]-7-fluoro-1-(1-methoxycarbonyloxy-3-methylbutan-2-yl)-4-oxoquinoline-3-carboxylic acid
CID 67346197
1-butyl-6-[(3-chloro-2-fluorophenyl)methyl]-7-(2-methylpropyl)-4-oxoquinoline-3-carboxylic acid
CID 142898775
ethyl 6-[(3-chloro-2-fluorophenyl)methyl]-1-[1-(hydroxymethyl)-2-propan-2-ylcyclopropyl]-7-methoxy-4-oxoquinoline-3-carboxylate
CID 163916345
6-[(3-chloro-2-fluorophenyl)methyl]-7-fluoro-1-[(2R)-1-hydroxy-3-methylbutan-2-yl]-4-oxoquinoline-3-carboxylic acid
CID 59444044
6-[(3-chloro-2-fluorophenyl)methyl]-1-[(2R)-1-deuterio-3-methylbutan-2-yl]-7-methoxy-4-oxoquinoline-3-carboxylic acid;ethyl 1-[(2S)-1-[tert-butyl(dimethyl)silyl]oxy-3-methylbutan-2-yl]-6-[(3-chloro-2-fluorophenyl)methyl]-7-fluoro-4-oxoquinoline-3-carboxylate
CID 159144640
ethyl 7-chloro-6-fluoro-1-formamido-4-oxoquinoline-3-carboxylate
CID 3021289
6-[(3-chloro-2-fluorophenyl)methyl]-7-methoxy-1-methyl-4-oxoquinoline-3-carboxylic acid
CID 70807615
ethyl 1-(cyclopropylmethyl)-6,7-difluoro-4-oxoquinoline-3-carboxylate
CID 783417
CID 66985803
CID 66985803
ethyl 1-[(3-chlorophenyl)methyl]-6,7,8-trifluoro-4-oxoquinoline-3-carboxylate
CID 10834539
7-fluoro-6-[(2-fluoro-3-iodophenyl)methyl]-1-(2-hydroxyethyl)-4-oxoquinoline-3-carboxylic acid
CID 70807612

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).