ethyl 4-methyl-2-[(4-methylsulfonylphenoxy)methyl]quinoline-3-carboxylate

C21H21NO5S — CID 55590399

IUPACethyl 4-methyl-2-[(4-methylsulfonylphenoxy)methyl]quinoline-3-carboxylate
SMILESCCOC(=O)c1c(COc2ccc(S(C)(=O)=O)cc2)nc2ccccc2c1C
InChIInChI=1S/C21H21NO5S/c1-4-26-21(23)20-14(2)17-7-5-6-8-18(17)22-19(20)13-27-15-9-11-16(12-10-15)28(3,24)25/h5-12H,4,13H2,1-3H3
InChIKeySTHSCYFQAAGNCY-UHFFFAOYSA-N
MW399.47 g/mol
LogP3.70
Rot. Bonds6

About ethyl 4-methyl-2-[(4-methylsulfonylphenoxy)methyl]quinoline-3-carboxylate

ethyl 4-methyl-2-[(4-methylsulfonylphenoxy)methyl]quinoline-3-carboxylate (PubChem CID 55590399) has the molecular formula C21H21NO5S and a molecular weight of 399.47 g/mol. Its IUPAC name is ethyl 4-methyl-2-[(4-methylsulfonylphenoxy)methyl]quinoline-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-methyl-2-[(4-methylsulfonylphenoxy)methyl]quinoline-3-carboxylate
PubChem CID55590399
Molecular FormulaC21H21NO5S
Molecular Weight399.47 g/mol
Exact Mass399.11
IUPAC Nameethyl 4-methyl-2-[(4-methylsulfonylphenoxy)methyl]quinoline-3-carboxylate
SMILESCCOC(=O)c1c(COc2ccc(S(C)(=O)=O)cc2)nc2ccccc2c1C
InChIInChI=1S/C21H21NO5S/c1-4-26-21(23)20-14(2)17-7-5-6-8-18(17)22-19(20)13-27-15-9-11-16(12-10-15)28(3,24)25/h5-12H,4,13H2,1-3H3
InChIKeySTHSCYFQAAGNCY-UHFFFAOYSA-N
XLogP3.70
TPSA82.56 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.47
LogP ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 4-methyl-2-[(2-nitrophenoxy)methyl]quinoline-3-carboxylate
CID 7894360
2-[4-(dimethylsulfamoyl)phenoxy]ethyl 2-ethyl-4-methylquinoline-3-carboxylate
CID 24522198
ethyl 4-methyl-2-[[(1S,2R)-2-methylcyclopropanecarbonyl]oxymethyl]quinoline-3-carboxylate
CID 8020793
[2-(4-ethoxycarbonyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] 2-(methoxymethyl)-4-methylquinoline-3-carboxylate
CID 18144453
ethyl 4-methyl-2-[(5-nitrothiophene-2-carbonyl)oxymethyl]quinoline-3-carboxylate
CID 9364415
ethyl 2-[(2-methoxy-5-nitrophenoxy)methyl]-4-methylquinoline-3-carboxylate
CID 7893499
ethyl 2-[[2-(2-fluorophenyl)acetyl]oxymethyl]-4-methylquinoline-3-carboxylate
CID 8661348
ethyl 2-[(4-formylbenzoyl)oxymethyl]-4-methylquinoline-3-carboxylate
CID 4853451
ethyl 4-methyl-2-[[2-(6-methyl-3-pyridinyl)acetyl]oxymethyl]quinoline-3-carboxylate
CID 55994724
ethyl 2-[[1-(benzenesulfonyl)piperidine-4-carbonyl]oxymethyl]-4-methylquinoline-3-carboxylate
CID 55309589
(3-ethoxycarbonyl-4-methylquinolin-2-yl)methyl 3-methyl-1,2-oxazole-5-carboxylate
CID 38080268
benzyl 2-(methoxymethyl)-4-methylquinoline-3-carboxylate
CID 18144423

Frequently Asked Questions

What is the IUPAC name of ethyl 4-methyl-2-[(4-methylsulfonylphenoxy)methyl]quinoline-3-carboxylate?
The IUPAC name of ethyl 4-methyl-2-[(4-methylsulfonylphenoxy)methyl]quinoline-3-carboxylate (CID 55590399) is ethyl 4-methyl-2-[(4-methylsulfonylphenoxy)methyl]quinoline-3-carboxylate.
What is the SMILES notation for ethyl 4-methyl-2-[(4-methylsulfonylphenoxy)methyl]quinoline-3-carboxylate?
The canonical SMILES for ethyl 4-methyl-2-[(4-methylsulfonylphenoxy)methyl]quinoline-3-carboxylate is CCOC(=O)c1c(COc2ccc(S(C)(=O)=O)cc2)nc2ccccc2c1C.
What is the InChIKey of ethyl 4-methyl-2-[(4-methylsulfonylphenoxy)methyl]quinoline-3-carboxylate?
The InChIKey is STHSCYFQAAGNCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21NO5S/c1-4-26-21(23)20-14(2)17-7-5-6-8-18(17)22-19(20)13-27-15-9-11-16(12-10-15)28(3,24)25/h5-12H,4,13H2,1-3H3.
What are the key properties of ethyl 4-methyl-2-[(4-methylsulfonylphenoxy)methyl]quinoline-3-carboxylate?
ethyl 4-methyl-2-[(4-methylsulfonylphenoxy)methyl]quinoline-3-carboxylate has a molecular weight of 399.47 g/mol, XLogP of 3.70, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-methyl-2-[(4-methylsulfonylphenoxy)methyl]quinoline-3-carboxylate is sourced from PubChem (CID 55590399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).