methyl 2-(5,6,8-trichloro-2-methylquinolin-4-yl)acetate

C13H10Cl3NO2 — CID 82575199

IUPACmethyl 2-(5,6,8-trichloro-2-methylquinolin-4-yl)acetate
SMILESCOC(=O)Cc1cc(C)nc2c(Cl)cc(Cl)c(Cl)c12
InChIInChI=1S/C13H10Cl3NO2/c1-6-3-7(4-10(18)19-2)11-12(16)8(14)5-9(15)13(11)17-6/h3,5H,4H2,1-2H3
InChIKeyVJOURGPGSJSYRH-UHFFFAOYSA-N
MW318.59 g/mol
LogP4.22
Rot. Bonds2

About methyl 2-(5,6,8-trichloro-2-methylquinolin-4-yl)acetate

methyl 2-(5,6,8-trichloro-2-methylquinolin-4-yl)acetate (PubChem CID 82575199) has the molecular formula C13H10Cl3NO2 and a molecular weight of 318.59 g/mol. Its IUPAC name is methyl 2-(5,6,8-trichloro-2-methylquinolin-4-yl)acetate.

Molecular Properties

Compound Namemethyl 2-(5,6,8-trichloro-2-methylquinolin-4-yl)acetate
PubChem CID82575199
Molecular FormulaC13H10Cl3NO2
Molecular Weight318.59 g/mol
Exact Mass316.98
IUPAC Namemethyl 2-(5,6,8-trichloro-2-methylquinolin-4-yl)acetate
SMILESCOC(=O)Cc1cc(C)nc2c(Cl)cc(Cl)c(Cl)c12
InChIInChI=1S/C13H10Cl3NO2/c1-6-3-7(4-10(18)19-2)11-12(16)8(14)5-9(15)13(11)17-6/h3,5H,4H2,1-2H3
InChIKeyVJOURGPGSJSYRH-UHFFFAOYSA-N
XLogP4.22
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.59
LogP ≤ 54.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Analyze methyl 2-(5,6,8-trichloro-2-methylquinolin-4-yl)acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 2-(6-chloro-2-methylquinolin-8-yl)acetate
CID 82575079
ethyl (E)-3-(5,6,8-trichloro-2-methylquinolin-4-yl)prop-2-enoate
CID 82580050
5,6,8-trichloro-N,N,2-trimethylquinolin-4-amine
CID 82581254
methyl 3-(4,6-dichloro-2-methylquinolin-8-yl)propanoate
CID 82578256
methyl 5,8-dichloro-2-methylquinoline-4-carboxylate
CID 82574673
methyl 2-(8-ethoxy-2-methylquinolin-4-yl)acetate
CID 82575172
methyl 2-(2-chloro-5-methylphenyl)acetate
CID 86187737
methyl 2-(3,5-dichloro-4-methylphenyl)acetate
CID 121228410
methyl 2-(3,5-dichloro-2-fluorophenyl)acetate
CID 121228358
2-(6,8-dichloro-2-methylquinolin-4-yl)acetic acid
CID 82449379
methyl 2-(4,5-dichloro-2-methoxyphenyl)acetate
CID 82553977
methyl 2-(3-chloro-5-fluoro-2-methylphenyl)acetate
CID 130837002

Frequently Asked Questions

What is the IUPAC name of methyl 2-(5,6,8-trichloro-2-methylquinolin-4-yl)acetate?
The IUPAC name of methyl 2-(5,6,8-trichloro-2-methylquinolin-4-yl)acetate (CID 82575199) is methyl 2-(5,6,8-trichloro-2-methylquinolin-4-yl)acetate.
What is the SMILES notation for methyl 2-(5,6,8-trichloro-2-methylquinolin-4-yl)acetate?
The canonical SMILES for methyl 2-(5,6,8-trichloro-2-methylquinolin-4-yl)acetate is COC(=O)Cc1cc(C)nc2c(Cl)cc(Cl)c(Cl)c12.
What is the InChIKey of methyl 2-(5,6,8-trichloro-2-methylquinolin-4-yl)acetate?
The InChIKey is VJOURGPGSJSYRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10Cl3NO2/c1-6-3-7(4-10(18)19-2)11-12(16)8(14)5-9(15)13(11)17-6/h3,5H,4H2,1-2H3.
What are the key properties of methyl 2-(5,6,8-trichloro-2-methylquinolin-4-yl)acetate?
methyl 2-(5,6,8-trichloro-2-methylquinolin-4-yl)acetate has a molecular weight of 318.59 g/mol, XLogP of 4.22, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(5,6,8-trichloro-2-methylquinolin-4-yl)acetate is sourced from PubChem (CID 82575199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).