methyl 4-[(2,4-dimethylphenyl)methoxy]-2-[(3-fluorophenyl)methylsulfanyl]quinoline-3-carboxylate

C27H24FNO3S — CID 20942084

IUPACmethyl 4-[(2,4-dimethylphenyl)methoxy]-2-[(3-fluorophenyl)methylsulfanyl]quinoline-3-carboxylate
SMILESCOC(=O)c1c(SCc2cccc(F)c2)nc2ccccc2c1OCc1ccc(C)cc1C
InChIInChI=1S/C27H24FNO3S/c1-17-11-12-20(18(2)13-17)15-32-25-22-9-4-5-10-23(22)29-26(24(25)27(30)31-3)33-16-19-7-6-8-21(28)14-19/h4-14H,15-16H2,1-3H3
InChIKeyYPJZSZHLXACDCE-UHFFFAOYSA-N
MW461.56 g/mol
LogP6.65
Rot. Bonds7

About methyl 4-[(2,4-dimethylphenyl)methoxy]-2-[(3-fluorophenyl)methylsulfanyl]quinoline-3-carboxylate

methyl 4-[(2,4-dimethylphenyl)methoxy]-2-[(3-fluorophenyl)methylsulfanyl]quinoline-3-carboxylate (PubChem CID 20942084) has the molecular formula C27H24FNO3S and a molecular weight of 461.56 g/mol. Its IUPAC name is methyl 4-[(2,4-dimethylphenyl)methoxy]-2-[(3-fluorophenyl)methylsulfanyl]quinoline-3-carboxylate.

Molecular Properties

Compound Namemethyl 4-[(2,4-dimethylphenyl)methoxy]-2-[(3-fluorophenyl)methylsulfanyl]quinoline-3-carboxylate
PubChem CID20942084
Molecular FormulaC27H24FNO3S
Molecular Weight461.56 g/mol
Exact Mass461.15
IUPAC Namemethyl 4-[(2,4-dimethylphenyl)methoxy]-2-[(3-fluorophenyl)methylsulfanyl]quinoline-3-carboxylate
SMILESCOC(=O)c1c(SCc2cccc(F)c2)nc2ccccc2c1OCc1ccc(C)cc1C
InChIInChI=1S/C27H24FNO3S/c1-17-11-12-20(18(2)13-17)15-32-25-22-9-4-5-10-23(22)29-26(24(25)27(30)31-3)33-16-19-7-6-8-21(28)14-19/h4-14H,15-16H2,1-3H3
InChIKeyYPJZSZHLXACDCE-UHFFFAOYSA-N
XLogP6.65
TPSA48.42 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.56
LogP ≤ 56.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[(2,4-dimethylphenyl)methoxy]-2-[(3-fluorophenyl)methylsulfanyl]quinoline-3-carboxylate?
The IUPAC name of methyl 4-[(2,4-dimethylphenyl)methoxy]-2-[(3-fluorophenyl)methylsulfanyl]quinoline-3-carboxylate (CID 20942084) is methyl 4-[(2,4-dimethylphenyl)methoxy]-2-[(3-fluorophenyl)methylsulfanyl]quinoline-3-carboxylate.
What is the SMILES notation for methyl 4-[(2,4-dimethylphenyl)methoxy]-2-[(3-fluorophenyl)methylsulfanyl]quinoline-3-carboxylate?
The canonical SMILES for methyl 4-[(2,4-dimethylphenyl)methoxy]-2-[(3-fluorophenyl)methylsulfanyl]quinoline-3-carboxylate is COC(=O)c1c(SCc2cccc(F)c2)nc2ccccc2c1OCc1ccc(C)cc1C.
What is the InChIKey of methyl 4-[(2,4-dimethylphenyl)methoxy]-2-[(3-fluorophenyl)methylsulfanyl]quinoline-3-carboxylate?
The InChIKey is YPJZSZHLXACDCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24FNO3S/c1-17-11-12-20(18(2)13-17)15-32-25-22-9-4-5-10-23(22)29-26(24(25)27(30)31-3)33-16-19-7-6-8-21(28)14-19/h4-14H,15-16H2,1-3H3.
What are the key properties of methyl 4-[(2,4-dimethylphenyl)methoxy]-2-[(3-fluorophenyl)methylsulfanyl]quinoline-3-carboxylate?
methyl 4-[(2,4-dimethylphenyl)methoxy]-2-[(3-fluorophenyl)methylsulfanyl]quinoline-3-carboxylate has a molecular weight of 461.56 g/mol, XLogP of 6.65, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(2,4-dimethylphenyl)methoxy]-2-[(3-fluorophenyl)methylsulfanyl]quinoline-3-carboxylate is sourced from PubChem (CID 20942084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).