methyl 2-(3-chlorophenyl)-3,6,8-trimethylquinoline-4-carboxylate

C20H18ClNO2 — CID 19648439

IUPACmethyl 2-(3-chlorophenyl)-3,6,8-trimethylquinoline-4-carboxylate
SMILESCOC(=O)c1c(C)c(-c2cccc(Cl)c2)nc2c(C)cc(C)cc12
InChIInChI=1S/C20H18ClNO2/c1-11-8-12(2)18-16(9-11)17(20(23)24-4)13(3)19(22-18)14-6-5-7-15(21)10-14/h5-10H,1-4H3
InChIKeyXLOYZYSKVRGNLD-UHFFFAOYSA-N
MW339.82 g/mol
LogP5.27
Rot. Bonds2

About methyl 2-(3-chlorophenyl)-3,6,8-trimethylquinoline-4-carboxylate

methyl 2-(3-chlorophenyl)-3,6,8-trimethylquinoline-4-carboxylate (PubChem CID 19648439) has the molecular formula C20H18ClNO2 and a molecular weight of 339.82 g/mol. Its IUPAC name is methyl 2-(3-chlorophenyl)-3,6,8-trimethylquinoline-4-carboxylate.

Molecular Properties

Compound Namemethyl 2-(3-chlorophenyl)-3,6,8-trimethylquinoline-4-carboxylate
PubChem CID19648439
Molecular FormulaC20H18ClNO2
Molecular Weight339.82 g/mol
Exact Mass339.10
IUPAC Namemethyl 2-(3-chlorophenyl)-3,6,8-trimethylquinoline-4-carboxylate
SMILESCOC(=O)c1c(C)c(-c2cccc(Cl)c2)nc2c(C)cc(C)cc12
InChIInChI=1S/C20H18ClNO2/c1-11-8-12(2)18-16(9-11)17(20(23)24-4)13(3)19(22-18)14-6-5-7-15(21)10-14/h5-10H,1-4H3
InChIKeyXLOYZYSKVRGNLD-UHFFFAOYSA-N
XLogP5.27
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500339.82
LogP ≤ 55.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(3-chlorophenyl)-3,6,8-trimethylquinoline-4-carboxylate?
The IUPAC name of methyl 2-(3-chlorophenyl)-3,6,8-trimethylquinoline-4-carboxylate (CID 19648439) is methyl 2-(3-chlorophenyl)-3,6,8-trimethylquinoline-4-carboxylate.
What is the SMILES notation for methyl 2-(3-chlorophenyl)-3,6,8-trimethylquinoline-4-carboxylate?
The canonical SMILES for methyl 2-(3-chlorophenyl)-3,6,8-trimethylquinoline-4-carboxylate is COC(=O)c1c(C)c(-c2cccc(Cl)c2)nc2c(C)cc(C)cc12.
What is the InChIKey of methyl 2-(3-chlorophenyl)-3,6,8-trimethylquinoline-4-carboxylate?
The InChIKey is XLOYZYSKVRGNLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18ClNO2/c1-11-8-12(2)18-16(9-11)17(20(23)24-4)13(3)19(22-18)14-6-5-7-15(21)10-14/h5-10H,1-4H3.
What are the key properties of methyl 2-(3-chlorophenyl)-3,6,8-trimethylquinoline-4-carboxylate?
methyl 2-(3-chlorophenyl)-3,6,8-trimethylquinoline-4-carboxylate has a molecular weight of 339.82 g/mol, XLogP of 5.27, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(3-chlorophenyl)-3,6,8-trimethylquinoline-4-carboxylate is sourced from PubChem (CID 19648439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).