methyl 2-[3-[(4-chlorophenyl)methyl]-2,4,7-trimethylquinolin-5-yl]acetate

C22H22ClNO2 — CID 68781569

IUPACmethyl 2-[3-[(4-chlorophenyl)methyl]-2,4,7-trimethylquinolin-5-yl]acetate
SMILESCOC(=O)Cc1cc(C)cc2nc(C)c(Cc3ccc(Cl)cc3)c(C)c12
InChIInChI=1S/C22H22ClNO2/c1-13-9-17(12-21(25)26-4)22-14(2)19(15(3)24-20(22)10-13)11-16-5-7-18(23)8-6-16/h5-10H,11-12H2,1-4H3
InChIKeyRLJCDQOIMCPSQM-UHFFFAOYSA-N
MW367.88 g/mol
LogP5.12
Rot. Bonds4

About methyl 2-[3-[(4-chlorophenyl)methyl]-2,4,7-trimethylquinolin-5-yl]acetate

methyl 2-[3-[(4-chlorophenyl)methyl]-2,4,7-trimethylquinolin-5-yl]acetate (PubChem CID 68781569) has the molecular formula C22H22ClNO2 and a molecular weight of 367.88 g/mol. Its IUPAC name is methyl 2-[3-[(4-chlorophenyl)methyl]-2,4,7-trimethylquinolin-5-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[3-[(4-chlorophenyl)methyl]-2,4,7-trimethylquinolin-5-yl]acetate
PubChem CID68781569
Molecular FormulaC22H22ClNO2
Molecular Weight367.88 g/mol
Exact Mass367.13
IUPAC Namemethyl 2-[3-[(4-chlorophenyl)methyl]-2,4,7-trimethylquinolin-5-yl]acetate
SMILESCOC(=O)Cc1cc(C)cc2nc(C)c(Cc3ccc(Cl)cc3)c(C)c12
InChIInChI=1S/C22H22ClNO2/c1-13-9-17(12-21(25)26-4)22-14(2)19(15(3)24-20(22)10-13)11-16-5-7-18(23)8-6-16/h5-10H,11-12H2,1-4H3
InChIKeyRLJCDQOIMCPSQM-UHFFFAOYSA-N
XLogP5.12
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500367.88
LogP ≤ 55.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[3-[(4-chlorophenyl)methyl]-2,4,7-trimethylquinolin-5-yl]acetate?
The IUPAC name of methyl 2-[3-[(4-chlorophenyl)methyl]-2,4,7-trimethylquinolin-5-yl]acetate (CID 68781569) is methyl 2-[3-[(4-chlorophenyl)methyl]-2,4,7-trimethylquinolin-5-yl]acetate.
What is the SMILES notation for methyl 2-[3-[(4-chlorophenyl)methyl]-2,4,7-trimethylquinolin-5-yl]acetate?
The canonical SMILES for methyl 2-[3-[(4-chlorophenyl)methyl]-2,4,7-trimethylquinolin-5-yl]acetate is COC(=O)Cc1cc(C)cc2nc(C)c(Cc3ccc(Cl)cc3)c(C)c12.
What is the InChIKey of methyl 2-[3-[(4-chlorophenyl)methyl]-2,4,7-trimethylquinolin-5-yl]acetate?
The InChIKey is RLJCDQOIMCPSQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClNO2/c1-13-9-17(12-21(25)26-4)22-14(2)19(15(3)24-20(22)10-13)11-16-5-7-18(23)8-6-16/h5-10H,11-12H2,1-4H3.
What are the key properties of methyl 2-[3-[(4-chlorophenyl)methyl]-2,4,7-trimethylquinolin-5-yl]acetate?
methyl 2-[3-[(4-chlorophenyl)methyl]-2,4,7-trimethylquinolin-5-yl]acetate has a molecular weight of 367.88 g/mol, XLogP of 5.12, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[3-[(4-chlorophenyl)methyl]-2,4,7-trimethylquinolin-5-yl]acetate is sourced from PubChem (CID 68781569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).