ethyl 2-[6-chloro-4-(4-chlorophenyl)-2-ethenylquinolin-3-yl]pentanoate

C24H23Cl2NO2 — CID 59803954

IUPACethyl 2-[6-chloro-4-(4-chlorophenyl)-2-ethenylquinolin-3-yl]pentanoate
SMILESC=Cc1nc2ccc(Cl)cc2c(-c2ccc(Cl)cc2)c1C(CCC)C(=O)OCC
InChIInChI=1S/C24H23Cl2NO2/c1-4-7-18(24(28)29-6-3)23-20(5-2)27-21-13-12-17(26)14-19(21)22(23)15-8-10-16(25)11-9-15/h5,8-14,18H,2,4,6-7H2,1,3H3
InChIKeyNTYPBYCDSQBAII-UHFFFAOYSA-N
MW428.36 g/mol
LogP7.30
Rot. Bonds7

About ethyl 2-[6-chloro-4-(4-chlorophenyl)-2-ethenylquinolin-3-yl]pentanoate

ethyl 2-[6-chloro-4-(4-chlorophenyl)-2-ethenylquinolin-3-yl]pentanoate (PubChem CID 59803954) has the molecular formula C24H23Cl2NO2 and a molecular weight of 428.36 g/mol. Its IUPAC name is ethyl 2-[6-chloro-4-(4-chlorophenyl)-2-ethenylquinolin-3-yl]pentanoate.

Molecular Properties

Compound Nameethyl 2-[6-chloro-4-(4-chlorophenyl)-2-ethenylquinolin-3-yl]pentanoate
PubChem CID59803954
Molecular FormulaC24H23Cl2NO2
Molecular Weight428.36 g/mol
Exact Mass427.11
IUPAC Nameethyl 2-[6-chloro-4-(4-chlorophenyl)-2-ethenylquinolin-3-yl]pentanoate
SMILESC=Cc1nc2ccc(Cl)cc2c(-c2ccc(Cl)cc2)c1C(CCC)C(=O)OCC
InChIInChI=1S/C24H23Cl2NO2/c1-4-7-18(24(28)29-6-3)23-20(5-2)27-21-13-12-17(26)14-19(21)22(23)15-8-10-16(25)11-9-15/h5,8-14,18H,2,4,6-7H2,1,3H3
InChIKeyNTYPBYCDSQBAII-UHFFFAOYSA-N
XLogP7.30
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.36
LogP ≤ 57.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[6-chloro-4-(4-chlorophenyl)-2-ethenylquinolin-3-yl]pentanoate?
The IUPAC name of ethyl 2-[6-chloro-4-(4-chlorophenyl)-2-ethenylquinolin-3-yl]pentanoate (CID 59803954) is ethyl 2-[6-chloro-4-(4-chlorophenyl)-2-ethenylquinolin-3-yl]pentanoate.
What is the SMILES notation for ethyl 2-[6-chloro-4-(4-chlorophenyl)-2-ethenylquinolin-3-yl]pentanoate?
The canonical SMILES for ethyl 2-[6-chloro-4-(4-chlorophenyl)-2-ethenylquinolin-3-yl]pentanoate is C=Cc1nc2ccc(Cl)cc2c(-c2ccc(Cl)cc2)c1C(CCC)C(=O)OCC.
What is the InChIKey of ethyl 2-[6-chloro-4-(4-chlorophenyl)-2-ethenylquinolin-3-yl]pentanoate?
The InChIKey is NTYPBYCDSQBAII-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23Cl2NO2/c1-4-7-18(24(28)29-6-3)23-20(5-2)27-21-13-12-17(26)14-19(21)22(23)15-8-10-16(25)11-9-15/h5,8-14,18H,2,4,6-7H2,1,3H3.
What are the key properties of ethyl 2-[6-chloro-4-(4-chlorophenyl)-2-ethenylquinolin-3-yl]pentanoate?
ethyl 2-[6-chloro-4-(4-chlorophenyl)-2-ethenylquinolin-3-yl]pentanoate has a molecular weight of 428.36 g/mol, XLogP of 7.30, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[6-chloro-4-(4-chlorophenyl)-2-ethenylquinolin-3-yl]pentanoate is sourced from PubChem (CID 59803954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).