methyl 4-[(4-chlorophenyl)methoxy]-2-[(2-chlorophenyl)methylsulfanyl]quinoline-3-carboxylate

C25H19Cl2NO3S — CID 22425504

IUPACmethyl 4-[(4-chlorophenyl)methoxy]-2-[(2-chlorophenyl)methylsulfanyl]quinoline-3-carboxylate
SMILESCOC(=O)c1c(SCc2ccccc2Cl)nc2ccccc2c1OCc1ccc(Cl)cc1
InChIInChI=1S/C25H19Cl2NO3S/c1-30-25(29)22-23(31-14-16-10-12-18(26)13-11-16)19-7-3-5-9-21(19)28-24(22)32-15-17-6-2-4-8-20(17)27/h2-13H,14-15H2,1H3
InChIKeyINFBHNGHWXBTKF-UHFFFAOYSA-N
MW484.40 g/mol
LogP7.20
Rot. Bonds7

About methyl 4-[(4-chlorophenyl)methoxy]-2-[(2-chlorophenyl)methylsulfanyl]quinoline-3-carboxylate

methyl 4-[(4-chlorophenyl)methoxy]-2-[(2-chlorophenyl)methylsulfanyl]quinoline-3-carboxylate (PubChem CID 22425504) has the molecular formula C25H19Cl2NO3S and a molecular weight of 484.40 g/mol. Its IUPAC name is methyl 4-[(4-chlorophenyl)methoxy]-2-[(2-chlorophenyl)methylsulfanyl]quinoline-3-carboxylate.

Molecular Properties

Compound Namemethyl 4-[(4-chlorophenyl)methoxy]-2-[(2-chlorophenyl)methylsulfanyl]quinoline-3-carboxylate
PubChem CID22425504
Molecular FormulaC25H19Cl2NO3S
Molecular Weight484.40 g/mol
Exact Mass483.05
IUPAC Namemethyl 4-[(4-chlorophenyl)methoxy]-2-[(2-chlorophenyl)methylsulfanyl]quinoline-3-carboxylate
SMILESCOC(=O)c1c(SCc2ccccc2Cl)nc2ccccc2c1OCc1ccc(Cl)cc1
InChIInChI=1S/C25H19Cl2NO3S/c1-30-25(29)22-23(31-14-16-10-12-18(26)13-11-16)19-7-3-5-9-21(19)28-24(22)32-15-17-6-2-4-8-20(17)27/h2-13H,14-15H2,1H3
InChIKeyINFBHNGHWXBTKF-UHFFFAOYSA-N
XLogP7.20
TPSA48.42 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.40
LogP ≤ 57.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[(4-chlorophenyl)methoxy]-2-[(2-chlorophenyl)methylsulfanyl]quinoline-3-carboxylate?
The IUPAC name of methyl 4-[(4-chlorophenyl)methoxy]-2-[(2-chlorophenyl)methylsulfanyl]quinoline-3-carboxylate (CID 22425504) is methyl 4-[(4-chlorophenyl)methoxy]-2-[(2-chlorophenyl)methylsulfanyl]quinoline-3-carboxylate.
What is the SMILES notation for methyl 4-[(4-chlorophenyl)methoxy]-2-[(2-chlorophenyl)methylsulfanyl]quinoline-3-carboxylate?
The canonical SMILES for methyl 4-[(4-chlorophenyl)methoxy]-2-[(2-chlorophenyl)methylsulfanyl]quinoline-3-carboxylate is COC(=O)c1c(SCc2ccccc2Cl)nc2ccccc2c1OCc1ccc(Cl)cc1.
What is the InChIKey of methyl 4-[(4-chlorophenyl)methoxy]-2-[(2-chlorophenyl)methylsulfanyl]quinoline-3-carboxylate?
The InChIKey is INFBHNGHWXBTKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19Cl2NO3S/c1-30-25(29)22-23(31-14-16-10-12-18(26)13-11-16)19-7-3-5-9-21(19)28-24(22)32-15-17-6-2-4-8-20(17)27/h2-13H,14-15H2,1H3.
What are the key properties of methyl 4-[(4-chlorophenyl)methoxy]-2-[(2-chlorophenyl)methylsulfanyl]quinoline-3-carboxylate?
methyl 4-[(4-chlorophenyl)methoxy]-2-[(2-chlorophenyl)methylsulfanyl]quinoline-3-carboxylate has a molecular weight of 484.40 g/mol, XLogP of 7.20, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(4-chlorophenyl)methoxy]-2-[(2-chlorophenyl)methylsulfanyl]quinoline-3-carboxylate is sourced from PubChem (CID 22425504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).