methyl 3-[2-[4-[[1-(2,6-dichlorophenyl)-4-propan-2-ylpyrazol-5-yl]methoxy]-2-methylphenyl]propan-2-ylsulfanyl]benzoate

C31H32Cl2N2O3S — CID 57473613

IUPACmethyl 3-[2-[4-[[1-(2,6-dichlorophenyl)-4-propan-2-ylpyrazol-5-yl]methoxy]-2-methylphenyl]propan-2-ylsulfanyl]benzoate
SMILESCOC(=O)c1cccc(SC(C)(C)c2ccc(OCc3c(C(C)C)cnn3-c3c(Cl)cccc3Cl)cc2C)c1
InChIInChI=1S/C31H32Cl2N2O3S/c1-19(2)24-17-34-35(29-26(32)11-8-12-27(29)33)28(24)18-38-22-13-14-25(20(3)15-22)31(4,5)39-23-10-7-9-21(16-23)30(36)37-6/h7-17,19H,18H2,1-6H3
InChIKeyDYQAAMRZMHVBNW-UHFFFAOYSA-N
MW583.58 g/mol
LogP9.00
Rot. Bonds9

About methyl 3-[2-[4-[[1-(2,6-dichlorophenyl)-4-propan-2-ylpyrazol-5-yl]methoxy]-2-methylphenyl]propan-2-ylsulfanyl]benzoate

methyl 3-[2-[4-[[1-(2,6-dichlorophenyl)-4-propan-2-ylpyrazol-5-yl]methoxy]-2-methylphenyl]propan-2-ylsulfanyl]benzoate (PubChem CID 57473613) has the molecular formula C31H32Cl2N2O3S and a molecular weight of 583.58 g/mol. Its IUPAC name is methyl 3-[2-[4-[[1-(2,6-dichlorophenyl)-4-propan-2-ylpyrazol-5-yl]methoxy]-2-methylphenyl]propan-2-ylsulfanyl]benzoate.

Molecular Properties

Compound Namemethyl 3-[2-[4-[[1-(2,6-dichlorophenyl)-4-propan-2-ylpyrazol-5-yl]methoxy]-2-methylphenyl]propan-2-ylsulfanyl]benzoate
PubChem CID57473613
Molecular FormulaC31H32Cl2N2O3S
Molecular Weight583.58 g/mol
Exact Mass582.15
IUPAC Namemethyl 3-[2-[4-[[1-(2,6-dichlorophenyl)-4-propan-2-ylpyrazol-5-yl]methoxy]-2-methylphenyl]propan-2-ylsulfanyl]benzoate
SMILESCOC(=O)c1cccc(SC(C)(C)c2ccc(OCc3c(C(C)C)cnn3-c3c(Cl)cccc3Cl)cc2C)c1
InChIInChI=1S/C31H32Cl2N2O3S/c1-19(2)24-17-34-35(29-26(32)11-8-12-27(29)33)28(24)18-38-22-13-14-25(20(3)15-22)31(4,5)39-23-10-7-9-21(16-23)30(36)37-6/h7-17,19H,18H2,1-6H3
InChIKeyDYQAAMRZMHVBNW-UHFFFAOYSA-N
XLogP9.00
TPSA53.35 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500583.58
LogP ≤ 59.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

3-[(E)-2-[2-chloro-4-[[1-(2,6-dichlorophenyl)-4-propan-2-ylpyrazol-5-yl]methoxy]phenyl]ethenyl]benzoic acid
CID 118722187
4-[[4-[[2-(2,6-dichlorophenyl)-4-propan-2-ylpyrazol-3-yl]methoxy]-N,2-dimethylanilino]methyl]-2-(trifluoromethyl)benzoic acid
CID 24779937
Ethyl 2-[4-[[2-(2,6-dichlorophenyl)-5-(trifluoromethyl)pyrazol-3-yl]methoxy]phenyl]benzoate
CID 59240188
Methyl 2-[4-[[2-(2,6-dichlorophenyl)-5-(trifluoromethyl)pyrazol-3-yl]methoxy]phenyl]benzoate
CID 59240208
4-[2-[2-Methyl-4-[[4-propan-2-yl-2-[2-(trifluoromethoxy)phenyl]pyrazol-3-yl]methoxy]phenyl]propan-2-ylsulfanyl]benzoic acid
CID 67527653
4-[[4-[[2-(2,6-dichlorophenyl)-4-propan-2-ylpyrazol-3-yl]methoxy]-N,2-dimethylanilino]methyl]-3-(trifluoromethyl)benzoic acid
CID 67527974
3-[2-[4-[[1-(2,6-dichlorophenyl)-4-propan-2-ylpyrazol-5-yl]methoxy]-N,2-dimethylanilino]ethyl]-4-fluorobenzoic acid
CID 67528000
4-[4-[[1-(2,6-Dichlorophenyl)-4-propan-2-ylpyrazol-5-yl]methoxy]-2-methylphenyl]-2-fluorobenzoic acid
CID 67528071
2-[2-[4-[[1-(2,6-dichlorophenyl)-4-propan-2-ylpyrazol-5-yl]methoxy]-N,2-dimethylanilino]ethyl]-4-fluorobenzoic acid
CID 67528100
3-[1-[2-Methyl-4-[[4-propan-2-yl-2-[2-(trifluoromethoxy)phenyl]pyrazol-3-yl]methoxy]phenyl]ethylsulfanyl]benzoic acid
CID 67528116
5-[2-[4-[[1-(2,6-dichlorophenyl)-4-propan-2-ylpyrazol-5-yl]methoxy]-N,2-dimethylanilino]ethyl]-2-fluorobenzoic acid
CID 67528132
3-[2-[2-Methyl-4-[[4-propan-2-yl-2-[2-(trifluoromethoxy)phenyl]pyrazol-3-yl]methoxy]phenyl]propan-2-ylsulfanyl]benzoic acid
CID 67528165

Frequently Asked Questions

What is the IUPAC name of methyl 3-[2-[4-[[1-(2,6-dichlorophenyl)-4-propan-2-ylpyrazol-5-yl]methoxy]-2-methylphenyl]propan-2-ylsulfanyl]benzoate?
The IUPAC name of methyl 3-[2-[4-[[1-(2,6-dichlorophenyl)-4-propan-2-ylpyrazol-5-yl]methoxy]-2-methylphenyl]propan-2-ylsulfanyl]benzoate (CID 57473613) is methyl 3-[2-[4-[[1-(2,6-dichlorophenyl)-4-propan-2-ylpyrazol-5-yl]methoxy]-2-methylphenyl]propan-2-ylsulfanyl]benzoate.
What is the SMILES notation for methyl 3-[2-[4-[[1-(2,6-dichlorophenyl)-4-propan-2-ylpyrazol-5-yl]methoxy]-2-methylphenyl]propan-2-ylsulfanyl]benzoate?
The canonical SMILES for methyl 3-[2-[4-[[1-(2,6-dichlorophenyl)-4-propan-2-ylpyrazol-5-yl]methoxy]-2-methylphenyl]propan-2-ylsulfanyl]benzoate is COC(=O)c1cccc(SC(C)(C)c2ccc(OCc3c(C(C)C)cnn3-c3c(Cl)cccc3Cl)cc2C)c1.
What is the InChIKey of methyl 3-[2-[4-[[1-(2,6-dichlorophenyl)-4-propan-2-ylpyrazol-5-yl]methoxy]-2-methylphenyl]propan-2-ylsulfanyl]benzoate?
The InChIKey is DYQAAMRZMHVBNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32Cl2N2O3S/c1-19(2)24-17-34-35(29-26(32)11-8-12-27(29)33)28(24)18-38-22-13-14-25(20(3)15-22)31(4,5)39-23-10-7-9-21(16-23)30(36)37-6/h7-17,19H,18H2,1-6H3.
What are the key properties of methyl 3-[2-[4-[[1-(2,6-dichlorophenyl)-4-propan-2-ylpyrazol-5-yl]methoxy]-2-methylphenyl]propan-2-ylsulfanyl]benzoate?
methyl 3-[2-[4-[[1-(2,6-dichlorophenyl)-4-propan-2-ylpyrazol-5-yl]methoxy]-2-methylphenyl]propan-2-ylsulfanyl]benzoate has a molecular weight of 583.58 g/mol, XLogP of 9.00, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[2-[4-[[1-(2,6-dichlorophenyl)-4-propan-2-ylpyrazol-5-yl]methoxy]-2-methylphenyl]propan-2-ylsulfanyl]benzoate is sourced from PubChem (CID 57473613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).