methyl 2-[[8-chloro-3-[(4-fluorophenyl)methyl]-4-methyl-2-oxo-1H-quinolin-5-yl]oxy]acetate

C20H17ClFNO4 — CID 68780079

IUPACmethyl 2-[[8-chloro-3-[(4-fluorophenyl)methyl]-4-methyl-2-oxo-1H-quinolin-5-yl]oxy]acetate
SMILESCOC(=O)COc1ccc(Cl)c2[nH]c(=O)c(Cc3ccc(F)cc3)c(C)c12
InChIInChI=1S/C20H17ClFNO4/c1-11-14(9-12-3-5-13(22)6-4-12)20(25)23-19-15(21)7-8-16(18(11)19)27-10-17(24)26-2/h3-8H,9-10H2,1-2H3,(H,23,25)
InChIKeyTUUGYEZOMSCFRO-UHFFFAOYSA-N
MW389.81 g/mol
LogP3.77
Rot. Bonds5

About methyl 2-[[8-chloro-3-[(4-fluorophenyl)methyl]-4-methyl-2-oxo-1H-quinolin-5-yl]oxy]acetate

methyl 2-[[8-chloro-3-[(4-fluorophenyl)methyl]-4-methyl-2-oxo-1H-quinolin-5-yl]oxy]acetate (PubChem CID 68780079) has the molecular formula C20H17ClFNO4 and a molecular weight of 389.81 g/mol. Its IUPAC name is methyl 2-[[8-chloro-3-[(4-fluorophenyl)methyl]-4-methyl-2-oxo-1H-quinolin-5-yl]oxy]acetate.

Molecular Properties

Compound Namemethyl 2-[[8-chloro-3-[(4-fluorophenyl)methyl]-4-methyl-2-oxo-1H-quinolin-5-yl]oxy]acetate
PubChem CID68780079
Molecular FormulaC20H17ClFNO4
Molecular Weight389.81 g/mol
Exact Mass389.08
IUPAC Namemethyl 2-[[8-chloro-3-[(4-fluorophenyl)methyl]-4-methyl-2-oxo-1H-quinolin-5-yl]oxy]acetate
SMILESCOC(=O)COc1ccc(Cl)c2[nH]c(=O)c(Cc3ccc(F)cc3)c(C)c12
InChIInChI=1S/C20H17ClFNO4/c1-11-14(9-12-3-5-13(22)6-4-12)20(25)23-19-15(21)7-8-16(18(11)19)27-10-17(24)26-2/h3-8H,9-10H2,1-2H3,(H,23,25)
InChIKeyTUUGYEZOMSCFRO-UHFFFAOYSA-N
XLogP3.77
TPSA68.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.81
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[[8-chloro-3-[(4-fluorophenyl)methyl]-4-methyl-2-oxo-1H-quinolin-5-yl]oxy]acetate?
The IUPAC name of methyl 2-[[8-chloro-3-[(4-fluorophenyl)methyl]-4-methyl-2-oxo-1H-quinolin-5-yl]oxy]acetate (CID 68780079) is methyl 2-[[8-chloro-3-[(4-fluorophenyl)methyl]-4-methyl-2-oxo-1H-quinolin-5-yl]oxy]acetate.
What is the SMILES notation for methyl 2-[[8-chloro-3-[(4-fluorophenyl)methyl]-4-methyl-2-oxo-1H-quinolin-5-yl]oxy]acetate?
The canonical SMILES for methyl 2-[[8-chloro-3-[(4-fluorophenyl)methyl]-4-methyl-2-oxo-1H-quinolin-5-yl]oxy]acetate is COC(=O)COc1ccc(Cl)c2[nH]c(=O)c(Cc3ccc(F)cc3)c(C)c12.
What is the InChIKey of methyl 2-[[8-chloro-3-[(4-fluorophenyl)methyl]-4-methyl-2-oxo-1H-quinolin-5-yl]oxy]acetate?
The InChIKey is TUUGYEZOMSCFRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17ClFNO4/c1-11-14(9-12-3-5-13(22)6-4-12)20(25)23-19-15(21)7-8-16(18(11)19)27-10-17(24)26-2/h3-8H,9-10H2,1-2H3,(H,23,25).
What are the key properties of methyl 2-[[8-chloro-3-[(4-fluorophenyl)methyl]-4-methyl-2-oxo-1H-quinolin-5-yl]oxy]acetate?
methyl 2-[[8-chloro-3-[(4-fluorophenyl)methyl]-4-methyl-2-oxo-1H-quinolin-5-yl]oxy]acetate has a molecular weight of 389.81 g/mol, XLogP of 3.77, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[8-chloro-3-[(4-fluorophenyl)methyl]-4-methyl-2-oxo-1H-quinolin-5-yl]oxy]acetate is sourced from PubChem (CID 68780079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).