2-[6-chloro-4-(2-chlorophenyl)-2-oxo-1H-quinolin-3-yl]ethyl 2-methylpropanoate

C21H19Cl2NO3 — CID 51031354

IUPAC2-[6-chloro-4-(2-chlorophenyl)-2-oxo-1H-quinolin-3-yl]ethyl 2-methylpropanoate
SMILESCC(C)C(=O)OCCc1c(-c2ccccc2Cl)c2cc(Cl)ccc2[nH]c1=O
InChIInChI=1S/C21H19Cl2NO3/c1-12(2)21(26)27-10-9-15-19(14-5-3-4-6-17(14)23)16-11-13(22)7-8-18(16)24-20(15)25/h3-8,11-12H,9-10H2,1-2H3,(H,24,25)
InChIKeyFZJZQFIBJFEMFQ-UHFFFAOYSA-N
MW404.29 g/mol
LogP5.24
Rot. Bonds5

About 2-[6-chloro-4-(2-chlorophenyl)-2-oxo-1H-quinolin-3-yl]ethyl 2-methylpropanoate

2-[6-chloro-4-(2-chlorophenyl)-2-oxo-1H-quinolin-3-yl]ethyl 2-methylpropanoate (PubChem CID 51031354) has the molecular formula C21H19Cl2NO3 and a molecular weight of 404.29 g/mol. Its IUPAC name is 2-[6-chloro-4-(2-chlorophenyl)-2-oxo-1H-quinolin-3-yl]ethyl 2-methylpropanoate.

Molecular Properties

Compound Name2-[6-chloro-4-(2-chlorophenyl)-2-oxo-1H-quinolin-3-yl]ethyl 2-methylpropanoate
PubChem CID51031354
Molecular FormulaC21H19Cl2NO3
Molecular Weight404.29 g/mol
Exact Mass403.07
IUPAC Name2-[6-chloro-4-(2-chlorophenyl)-2-oxo-1H-quinolin-3-yl]ethyl 2-methylpropanoate
SMILESCC(C)C(=O)OCCc1c(-c2ccccc2Cl)c2cc(Cl)ccc2[nH]c1=O
InChIInChI=1S/C21H19Cl2NO3/c1-12(2)21(26)27-10-9-15-19(14-5-3-4-6-17(14)23)16-11-13(22)7-8-18(16)24-20(15)25/h3-8,11-12H,9-10H2,1-2H3,(H,24,25)
InChIKeyFZJZQFIBJFEMFQ-UHFFFAOYSA-N
XLogP5.24
TPSA59.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.29
LogP ≤ 55.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[6-chloro-4-(2-chlorophenyl)-2-oxo-1H-quinolin-3-yl]ethyl 2-methylpropanoate?
The IUPAC name of 2-[6-chloro-4-(2-chlorophenyl)-2-oxo-1H-quinolin-3-yl]ethyl 2-methylpropanoate (CID 51031354) is 2-[6-chloro-4-(2-chlorophenyl)-2-oxo-1H-quinolin-3-yl]ethyl 2-methylpropanoate.
What is the SMILES notation for 2-[6-chloro-4-(2-chlorophenyl)-2-oxo-1H-quinolin-3-yl]ethyl 2-methylpropanoate?
The canonical SMILES for 2-[6-chloro-4-(2-chlorophenyl)-2-oxo-1H-quinolin-3-yl]ethyl 2-methylpropanoate is CC(C)C(=O)OCCc1c(-c2ccccc2Cl)c2cc(Cl)ccc2[nH]c1=O.
What is the InChIKey of 2-[6-chloro-4-(2-chlorophenyl)-2-oxo-1H-quinolin-3-yl]ethyl 2-methylpropanoate?
The InChIKey is FZJZQFIBJFEMFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19Cl2NO3/c1-12(2)21(26)27-10-9-15-19(14-5-3-4-6-17(14)23)16-11-13(22)7-8-18(16)24-20(15)25/h3-8,11-12H,9-10H2,1-2H3,(H,24,25).
What are the key properties of 2-[6-chloro-4-(2-chlorophenyl)-2-oxo-1H-quinolin-3-yl]ethyl 2-methylpropanoate?
2-[6-chloro-4-(2-chlorophenyl)-2-oxo-1H-quinolin-3-yl]ethyl 2-methylpropanoate has a molecular weight of 404.29 g/mol, XLogP of 5.24, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-chloro-4-(2-chlorophenyl)-2-oxo-1H-quinolin-3-yl]ethyl 2-methylpropanoate is sourced from PubChem (CID 51031354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).