methyl 3-(2-chloro-5,7-dimethylquinolin-3-yl)propanoate

C15H16ClNO2 — CID 43829352

IUPACmethyl 3-(2-chloro-5,7-dimethylquinolin-3-yl)propanoate
SMILESCOC(=O)CCc1cc2c(C)cc(C)cc2nc1Cl
InChIInChI=1S/C15H16ClNO2/c1-9-6-10(2)12-8-11(4-5-14(18)19-3)15(16)17-13(12)7-9/h6-8H,4-5H2,1-3H3
InChIKeyISHNLUSLWMFLHJ-UHFFFAOYSA-N
MW277.75 g/mol
LogP3.61
Rot. Bonds3

About methyl 3-(2-chloro-5,7-dimethylquinolin-3-yl)propanoate

methyl 3-(2-chloro-5,7-dimethylquinolin-3-yl)propanoate (PubChem CID 43829352) has the molecular formula C15H16ClNO2 and a molecular weight of 277.75 g/mol. Its IUPAC name is methyl 3-(2-chloro-5,7-dimethylquinolin-3-yl)propanoate.

Molecular Properties

Compound Namemethyl 3-(2-chloro-5,7-dimethylquinolin-3-yl)propanoate
PubChem CID43829352
Molecular FormulaC15H16ClNO2
Molecular Weight277.75 g/mol
Exact Mass277.09
IUPAC Namemethyl 3-(2-chloro-5,7-dimethylquinolin-3-yl)propanoate
SMILESCOC(=O)CCc1cc2c(C)cc(C)cc2nc1Cl
InChIInChI=1S/C15H16ClNO2/c1-9-6-10(2)12-8-11(4-5-14(18)19-3)15(16)17-13(12)7-9/h6-8H,4-5H2,1-3H3
InChIKeyISHNLUSLWMFLHJ-UHFFFAOYSA-N
XLogP3.61
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.75
LogP ≤ 53.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 3-(2-chloro-5,7-dimethylquinolin-3-yl)propanoate?
The IUPAC name of methyl 3-(2-chloro-5,7-dimethylquinolin-3-yl)propanoate (CID 43829352) is methyl 3-(2-chloro-5,7-dimethylquinolin-3-yl)propanoate.
What is the SMILES notation for methyl 3-(2-chloro-5,7-dimethylquinolin-3-yl)propanoate?
The canonical SMILES for methyl 3-(2-chloro-5,7-dimethylquinolin-3-yl)propanoate is COC(=O)CCc1cc2c(C)cc(C)cc2nc1Cl.
What is the InChIKey of methyl 3-(2-chloro-5,7-dimethylquinolin-3-yl)propanoate?
The InChIKey is ISHNLUSLWMFLHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16ClNO2/c1-9-6-10(2)12-8-11(4-5-14(18)19-3)15(16)17-13(12)7-9/h6-8H,4-5H2,1-3H3.
What are the key properties of methyl 3-(2-chloro-5,7-dimethylquinolin-3-yl)propanoate?
methyl 3-(2-chloro-5,7-dimethylquinolin-3-yl)propanoate has a molecular weight of 277.75 g/mol, XLogP of 3.61, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(2-chloro-5,7-dimethylquinolin-3-yl)propanoate is sourced from PubChem (CID 43829352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).