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

C24H25Cl2NO3 — CID 59803942

IUPACethyl 2-[6-chloro-4-(4-chlorophenyl)-2-ethoxyquinolin-3-yl]pentanoate
SMILESCCCC(C(=O)OCC)c1c(OCC)nc2ccc(Cl)cc2c1-c1ccc(Cl)cc1
InChIInChI=1S/C24H25Cl2NO3/c1-4-7-18(24(28)30-6-3)22-21(15-8-10-16(25)11-9-15)19-14-17(26)12-13-20(19)27-23(22)29-5-2/h8-14,18H,4-7H2,1-3H3
InChIKeyHREZOSUOHYUGDF-UHFFFAOYSA-N
MW446.37 g/mol
LogP7.05
Rot. Bonds8

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

ethyl 2-[6-chloro-4-(4-chlorophenyl)-2-ethoxyquinolin-3-yl]pentanoate (PubChem CID 59803942) has the molecular formula C24H25Cl2NO3 and a molecular weight of 446.37 g/mol. Its IUPAC name is ethyl 2-[6-chloro-4-(4-chlorophenyl)-2-ethoxyquinolin-3-yl]pentanoate.

Molecular Properties

Compound Nameethyl 2-[6-chloro-4-(4-chlorophenyl)-2-ethoxyquinolin-3-yl]pentanoate
PubChem CID59803942
Molecular FormulaC24H25Cl2NO3
Molecular Weight446.37 g/mol
Exact Mass445.12
IUPAC Nameethyl 2-[6-chloro-4-(4-chlorophenyl)-2-ethoxyquinolin-3-yl]pentanoate
SMILESCCCC(C(=O)OCC)c1c(OCC)nc2ccc(Cl)cc2c1-c1ccc(Cl)cc1
InChIInChI=1S/C24H25Cl2NO3/c1-4-7-18(24(28)30-6-3)22-21(15-8-10-16(25)11-9-15)19-14-17(26)12-13-20(19)27-23(22)29-5-2/h8-14,18H,4-7H2,1-3H3
InChIKeyHREZOSUOHYUGDF-UHFFFAOYSA-N
XLogP7.05
TPSA48.42 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.37
LogP ≤ 57.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[6-chloro-4-(4-chlorophenyl)-2-ethoxyquinolin-3-yl]pentanoate?
The IUPAC name of ethyl 2-[6-chloro-4-(4-chlorophenyl)-2-ethoxyquinolin-3-yl]pentanoate (CID 59803942) is ethyl 2-[6-chloro-4-(4-chlorophenyl)-2-ethoxyquinolin-3-yl]pentanoate.
What is the SMILES notation for ethyl 2-[6-chloro-4-(4-chlorophenyl)-2-ethoxyquinolin-3-yl]pentanoate?
The canonical SMILES for ethyl 2-[6-chloro-4-(4-chlorophenyl)-2-ethoxyquinolin-3-yl]pentanoate is CCCC(C(=O)OCC)c1c(OCC)nc2ccc(Cl)cc2c1-c1ccc(Cl)cc1.
What is the InChIKey of ethyl 2-[6-chloro-4-(4-chlorophenyl)-2-ethoxyquinolin-3-yl]pentanoate?
The InChIKey is HREZOSUOHYUGDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25Cl2NO3/c1-4-7-18(24(28)30-6-3)22-21(15-8-10-16(25)11-9-15)19-14-17(26)12-13-20(19)27-23(22)29-5-2/h8-14,18H,4-7H2,1-3H3.
What are the key properties of ethyl 2-[6-chloro-4-(4-chlorophenyl)-2-ethoxyquinolin-3-yl]pentanoate?
ethyl 2-[6-chloro-4-(4-chlorophenyl)-2-ethoxyquinolin-3-yl]pentanoate has a molecular weight of 446.37 g/mol, XLogP of 7.05, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[6-chloro-4-(4-chlorophenyl)-2-ethoxyquinolin-3-yl]pentanoate is sourced from PubChem (CID 59803942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).