2-(2,6-dichlorophenoxy)ethyl 2-ethyl-4-methylquinoline-3-carboxylate

C21H19Cl2NO3 — CID 7502470

IUPAC2-(2,6-dichlorophenoxy)ethyl 2-ethyl-4-methylquinoline-3-carboxylate
SMILESCCc1nc2ccccc2c(C)c1C(=O)OCCOc1c(Cl)cccc1Cl
InChIInChI=1S/C21H19Cl2NO3/c1-3-17-19(13(2)14-7-4-5-10-18(14)24-17)21(25)27-12-11-26-20-15(22)8-6-9-16(20)23/h4-10H,3,11-12H2,1-2H3
InChIKeyRMEXWVMKNCJOLR-UHFFFAOYSA-N
MW404.29 g/mol
LogP5.65
Rot. Bonds6

About 2-(2,6-dichlorophenoxy)ethyl 2-ethyl-4-methylquinoline-3-carboxylate

2-(2,6-dichlorophenoxy)ethyl 2-ethyl-4-methylquinoline-3-carboxylate (PubChem CID 7502470) has the molecular formula C21H19Cl2NO3 and a molecular weight of 404.29 g/mol. Its IUPAC name is 2-(2,6-dichlorophenoxy)ethyl 2-ethyl-4-methylquinoline-3-carboxylate.

Molecular Properties

Compound Name2-(2,6-dichlorophenoxy)ethyl 2-ethyl-4-methylquinoline-3-carboxylate
PubChem CID7502470
Molecular FormulaC21H19Cl2NO3
Molecular Weight404.29 g/mol
Exact Mass403.07
IUPAC Name2-(2,6-dichlorophenoxy)ethyl 2-ethyl-4-methylquinoline-3-carboxylate
SMILESCCc1nc2ccccc2c(C)c1C(=O)OCCOc1c(Cl)cccc1Cl
InChIInChI=1S/C21H19Cl2NO3/c1-3-17-19(13(2)14-7-4-5-10-18(14)24-17)21(25)27-12-11-26-20-15(22)8-6-9-16(20)23/h4-10H,3,11-12H2,1-2H3
InChIKeyRMEXWVMKNCJOLR-UHFFFAOYSA-N
XLogP5.65
TPSA48.42 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.29
LogP ≤ 55.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(2,6-dichlorophenoxy)ethyl 2-ethyl-4-methylquinoline-3-carboxylate?
The IUPAC name of 2-(2,6-dichlorophenoxy)ethyl 2-ethyl-4-methylquinoline-3-carboxylate (CID 7502470) is 2-(2,6-dichlorophenoxy)ethyl 2-ethyl-4-methylquinoline-3-carboxylate.
What is the SMILES notation for 2-(2,6-dichlorophenoxy)ethyl 2-ethyl-4-methylquinoline-3-carboxylate?
The canonical SMILES for 2-(2,6-dichlorophenoxy)ethyl 2-ethyl-4-methylquinoline-3-carboxylate is CCc1nc2ccccc2c(C)c1C(=O)OCCOc1c(Cl)cccc1Cl.
What is the InChIKey of 2-(2,6-dichlorophenoxy)ethyl 2-ethyl-4-methylquinoline-3-carboxylate?
The InChIKey is RMEXWVMKNCJOLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19Cl2NO3/c1-3-17-19(13(2)14-7-4-5-10-18(14)24-17)21(25)27-12-11-26-20-15(22)8-6-9-16(20)23/h4-10H,3,11-12H2,1-2H3.
What are the key properties of 2-(2,6-dichlorophenoxy)ethyl 2-ethyl-4-methylquinoline-3-carboxylate?
2-(2,6-dichlorophenoxy)ethyl 2-ethyl-4-methylquinoline-3-carboxylate has a molecular weight of 404.29 g/mol, XLogP of 5.65, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,6-dichlorophenoxy)ethyl 2-ethyl-4-methylquinoline-3-carboxylate is sourced from PubChem (CID 7502470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).