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

C21H19Cl2NO3 — CID 51031355

IUPAC2-[6-chloro-4-(2-chlorophenyl)-2-oxo-1H-quinolin-3-yl]ethyl butanoate
SMILESCCCC(=O)OCCc1c(-c2ccccc2Cl)c2cc(Cl)ccc2[nH]c1=O
InChIInChI=1S/C21H19Cl2NO3/c1-2-5-19(25)27-11-10-15-20(14-6-3-4-7-17(14)23)16-12-13(22)8-9-18(16)24-21(15)26/h3-4,6-9,12H,2,5,10-11H2,1H3,(H,24,26)
InChIKeyPKSZPSABTLGHEJ-UHFFFAOYSA-N
MW404.29 g/mol
LogP5.39
Rot. Bonds6

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

2-[6-chloro-4-(2-chlorophenyl)-2-oxo-1H-quinolin-3-yl]ethyl butanoate (PubChem CID 51031355) 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 butanoate.

Molecular Properties

Compound Name2-[6-chloro-4-(2-chlorophenyl)-2-oxo-1H-quinolin-3-yl]ethyl butanoate
PubChem CID51031355
Molecular FormulaC21H19Cl2NO3
Molecular Weight404.29 g/mol
Exact Mass403.07
IUPAC Name2-[6-chloro-4-(2-chlorophenyl)-2-oxo-1H-quinolin-3-yl]ethyl butanoate
SMILESCCCC(=O)OCCc1c(-c2ccccc2Cl)c2cc(Cl)ccc2[nH]c1=O
InChIInChI=1S/C21H19Cl2NO3/c1-2-5-19(25)27-11-10-15-20(14-6-3-4-7-17(14)23)16-12-13(22)8-9-18(16)24-21(15)26/h3-4,6-9,12H,2,5,10-11H2,1H3,(H,24,26)
InChIKeyPKSZPSABTLGHEJ-UHFFFAOYSA-N
XLogP5.39
TPSA59.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.29
LogP ≤ 55.39
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 butanoate?
The IUPAC name of 2-[6-chloro-4-(2-chlorophenyl)-2-oxo-1H-quinolin-3-yl]ethyl butanoate (CID 51031355) is 2-[6-chloro-4-(2-chlorophenyl)-2-oxo-1H-quinolin-3-yl]ethyl butanoate.
What is the SMILES notation for 2-[6-chloro-4-(2-chlorophenyl)-2-oxo-1H-quinolin-3-yl]ethyl butanoate?
The canonical SMILES for 2-[6-chloro-4-(2-chlorophenyl)-2-oxo-1H-quinolin-3-yl]ethyl butanoate is CCCC(=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 butanoate?
The InChIKey is PKSZPSABTLGHEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19Cl2NO3/c1-2-5-19(25)27-11-10-15-20(14-6-3-4-7-17(14)23)16-12-13(22)8-9-18(16)24-21(15)26/h3-4,6-9,12H,2,5,10-11H2,1H3,(H,24,26).
What are the key properties of 2-[6-chloro-4-(2-chlorophenyl)-2-oxo-1H-quinolin-3-yl]ethyl butanoate?
2-[6-chloro-4-(2-chlorophenyl)-2-oxo-1H-quinolin-3-yl]ethyl butanoate has a molecular weight of 404.29 g/mol, XLogP of 5.39, 6 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 butanoate is sourced from PubChem (CID 51031355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).