methyl 2-[3-[(4-chlorophenyl)methyl]-8-fluoro-1,4-dimethyl-2-oxoquinolin-5-yl]oxyacetate

C21H19ClFNO4 — CID 68605752

IUPACmethyl 2-[3-[(4-chlorophenyl)methyl]-8-fluoro-1,4-dimethyl-2-oxoquinolin-5-yl]oxyacetate
SMILESCOC(=O)COc1ccc(F)c2c1c(C)c(Cc1ccc(Cl)cc1)c(=O)n2C
InChIInChI=1S/C21H19ClFNO4/c1-12-15(10-13-4-6-14(22)7-5-13)21(26)24(2)20-16(23)8-9-17(19(12)20)28-11-18(25)27-3/h4-9H,10-11H2,1-3H3
InChIKeyDBXOXRVXAGBHEQ-UHFFFAOYSA-N
MW403.84 g/mol
LogP3.78
Rot. Bonds5

About methyl 2-[3-[(4-chlorophenyl)methyl]-8-fluoro-1,4-dimethyl-2-oxoquinolin-5-yl]oxyacetate

methyl 2-[3-[(4-chlorophenyl)methyl]-8-fluoro-1,4-dimethyl-2-oxoquinolin-5-yl]oxyacetate (PubChem CID 68605752) has the molecular formula C21H19ClFNO4 and a molecular weight of 403.84 g/mol. Its IUPAC name is methyl 2-[3-[(4-chlorophenyl)methyl]-8-fluoro-1,4-dimethyl-2-oxoquinolin-5-yl]oxyacetate.

Molecular Properties

Compound Namemethyl 2-[3-[(4-chlorophenyl)methyl]-8-fluoro-1,4-dimethyl-2-oxoquinolin-5-yl]oxyacetate
PubChem CID68605752
Molecular FormulaC21H19ClFNO4
Molecular Weight403.84 g/mol
Exact Mass403.10
IUPAC Namemethyl 2-[3-[(4-chlorophenyl)methyl]-8-fluoro-1,4-dimethyl-2-oxoquinolin-5-yl]oxyacetate
SMILESCOC(=O)COc1ccc(F)c2c1c(C)c(Cc1ccc(Cl)cc1)c(=O)n2C
InChIInChI=1S/C21H19ClFNO4/c1-12-15(10-13-4-6-14(22)7-5-13)21(26)24(2)20-16(23)8-9-17(19(12)20)28-11-18(25)27-3/h4-9H,10-11H2,1-3H3
InChIKeyDBXOXRVXAGBHEQ-UHFFFAOYSA-N
XLogP3.78
TPSA57.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.84
LogP ≤ 53.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[3-[(4-chlorophenyl)methyl]-8-fluoro-1,4-dimethyl-2-oxoquinolin-5-yl]oxyacetate?
The IUPAC name of methyl 2-[3-[(4-chlorophenyl)methyl]-8-fluoro-1,4-dimethyl-2-oxoquinolin-5-yl]oxyacetate (CID 68605752) is methyl 2-[3-[(4-chlorophenyl)methyl]-8-fluoro-1,4-dimethyl-2-oxoquinolin-5-yl]oxyacetate.
What is the SMILES notation for methyl 2-[3-[(4-chlorophenyl)methyl]-8-fluoro-1,4-dimethyl-2-oxoquinolin-5-yl]oxyacetate?
The canonical SMILES for methyl 2-[3-[(4-chlorophenyl)methyl]-8-fluoro-1,4-dimethyl-2-oxoquinolin-5-yl]oxyacetate is COC(=O)COc1ccc(F)c2c1c(C)c(Cc1ccc(Cl)cc1)c(=O)n2C.
What is the InChIKey of methyl 2-[3-[(4-chlorophenyl)methyl]-8-fluoro-1,4-dimethyl-2-oxoquinolin-5-yl]oxyacetate?
The InChIKey is DBXOXRVXAGBHEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClFNO4/c1-12-15(10-13-4-6-14(22)7-5-13)21(26)24(2)20-16(23)8-9-17(19(12)20)28-11-18(25)27-3/h4-9H,10-11H2,1-3H3.
What are the key properties of methyl 2-[3-[(4-chlorophenyl)methyl]-8-fluoro-1,4-dimethyl-2-oxoquinolin-5-yl]oxyacetate?
methyl 2-[3-[(4-chlorophenyl)methyl]-8-fluoro-1,4-dimethyl-2-oxoquinolin-5-yl]oxyacetate has a molecular weight of 403.84 g/mol, XLogP of 3.78, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[3-[(4-chlorophenyl)methyl]-8-fluoro-1,4-dimethyl-2-oxoquinolin-5-yl]oxyacetate is sourced from PubChem (CID 68605752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).