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

C30H30Cl2N2O3S — CID 68889524

IUPACmethyl 3-[2-[4-[[1-(2,6-dichlorophenyl)-4-propan-2-ylpyrazol-5-yl]methoxy]-2-methylphenyl]ethylsulfanyl]benzoate
SMILESCOC(=O)c1cccc(SCCc2ccc(OCc3c(C(C)C)cnn3-c3c(Cl)cccc3Cl)cc2C)c1
InChIInChI=1S/C30H30Cl2N2O3S/c1-19(2)25-17-33-34(29-26(31)9-6-10-27(29)32)28(25)18-37-23-12-11-21(20(3)15-23)13-14-38-24-8-5-7-22(16-24)30(35)36-4/h5-12,15-17,19H,13-14,18H2,1-4H3
InChIKeyNKDZMKBJAMOZNN-UHFFFAOYSA-N
MW569.55 g/mol
LogP8.31
Rot. Bonds10

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

methyl 3-[2-[4-[[1-(2,6-dichlorophenyl)-4-propan-2-ylpyrazol-5-yl]methoxy]-2-methylphenyl]ethylsulfanyl]benzoate (PubChem CID 68889524) has the molecular formula C30H30Cl2N2O3S and a molecular weight of 569.55 g/mol. Its IUPAC name is methyl 3-[2-[4-[[1-(2,6-dichlorophenyl)-4-propan-2-ylpyrazol-5-yl]methoxy]-2-methylphenyl]ethylsulfanyl]benzoate.

Molecular Properties

Compound Namemethyl 3-[2-[4-[[1-(2,6-dichlorophenyl)-4-propan-2-ylpyrazol-5-yl]methoxy]-2-methylphenyl]ethylsulfanyl]benzoate
PubChem CID68889524
Molecular FormulaC30H30Cl2N2O3S
Molecular Weight569.55 g/mol
Exact Mass568.14
IUPAC Namemethyl 3-[2-[4-[[1-(2,6-dichlorophenyl)-4-propan-2-ylpyrazol-5-yl]methoxy]-2-methylphenyl]ethylsulfanyl]benzoate
SMILESCOC(=O)c1cccc(SCCc2ccc(OCc3c(C(C)C)cnn3-c3c(Cl)cccc3Cl)cc2C)c1
InChIInChI=1S/C30H30Cl2N2O3S/c1-19(2)25-17-33-34(29-26(31)9-6-10-27(29)32)28(25)18-37-23-12-11-21(20(3)15-23)13-14-38-24-8-5-7-22(16-24)30(35)36-4/h5-12,15-17,19H,13-14,18H2,1-4H3
InChIKeyNKDZMKBJAMOZNN-UHFFFAOYSA-N
XLogP8.31
TPSA53.35 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500569.55
LogP ≤ 58.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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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]ethylsulfanyl]benzoate?
The IUPAC name of methyl 3-[2-[4-[[1-(2,6-dichlorophenyl)-4-propan-2-ylpyrazol-5-yl]methoxy]-2-methylphenyl]ethylsulfanyl]benzoate (CID 68889524) is methyl 3-[2-[4-[[1-(2,6-dichlorophenyl)-4-propan-2-ylpyrazol-5-yl]methoxy]-2-methylphenyl]ethylsulfanyl]benzoate.
What is the SMILES notation for methyl 3-[2-[4-[[1-(2,6-dichlorophenyl)-4-propan-2-ylpyrazol-5-yl]methoxy]-2-methylphenyl]ethylsulfanyl]benzoate?
The canonical SMILES for methyl 3-[2-[4-[[1-(2,6-dichlorophenyl)-4-propan-2-ylpyrazol-5-yl]methoxy]-2-methylphenyl]ethylsulfanyl]benzoate is COC(=O)c1cccc(SCCc2ccc(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]ethylsulfanyl]benzoate?
The InChIKey is NKDZMKBJAMOZNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30Cl2N2O3S/c1-19(2)25-17-33-34(29-26(31)9-6-10-27(29)32)28(25)18-37-23-12-11-21(20(3)15-23)13-14-38-24-8-5-7-22(16-24)30(35)36-4/h5-12,15-17,19H,13-14,18H2,1-4H3.
What are the key properties of methyl 3-[2-[4-[[1-(2,6-dichlorophenyl)-4-propan-2-ylpyrazol-5-yl]methoxy]-2-methylphenyl]ethylsulfanyl]benzoate?
methyl 3-[2-[4-[[1-(2,6-dichlorophenyl)-4-propan-2-ylpyrazol-5-yl]methoxy]-2-methylphenyl]ethylsulfanyl]benzoate has a molecular weight of 569.55 g/mol, XLogP of 8.31, 10 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]ethylsulfanyl]benzoate is sourced from PubChem (CID 68889524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).