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

C29H29Cl2N3O3S — CID 66704117

IUPACmethyl 3-[1-[4-[[3-(2,6-dichlorophenyl)-5-propan-2-yltriazol-4-yl]methoxy]-2-methylphenyl]ethylsulfanyl]benzoate
SMILESCOC(=O)c1cccc(SC(C)c2ccc(OCc3c(C(C)C)nnn3-c3c(Cl)cccc3Cl)cc2C)c1
InChIInChI=1S/C29H29Cl2N3O3S/c1-17(2)27-26(34(33-32-27)28-24(30)10-7-11-25(28)31)16-37-21-12-13-23(18(3)14-21)19(4)38-22-9-6-8-20(15-22)29(35)36-5/h6-15,17,19H,16H2,1-5H3
InChIKeyYGEWQXHAEMCLQA-UHFFFAOYSA-N
MW570.54 g/mol
LogP8.22
Rot. Bonds9

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

methyl 3-[1-[4-[[3-(2,6-dichlorophenyl)-5-propan-2-yltriazol-4-yl]methoxy]-2-methylphenyl]ethylsulfanyl]benzoate (PubChem CID 66704117) has the molecular formula C29H29Cl2N3O3S and a molecular weight of 570.54 g/mol. Its IUPAC name is methyl 3-[1-[4-[[3-(2,6-dichlorophenyl)-5-propan-2-yltriazol-4-yl]methoxy]-2-methylphenyl]ethylsulfanyl]benzoate.

Molecular Properties

Compound Namemethyl 3-[1-[4-[[3-(2,6-dichlorophenyl)-5-propan-2-yltriazol-4-yl]methoxy]-2-methylphenyl]ethylsulfanyl]benzoate
PubChem CID66704117
Molecular FormulaC29H29Cl2N3O3S
Molecular Weight570.54 g/mol
Exact Mass569.13
IUPAC Namemethyl 3-[1-[4-[[3-(2,6-dichlorophenyl)-5-propan-2-yltriazol-4-yl]methoxy]-2-methylphenyl]ethylsulfanyl]benzoate
SMILESCOC(=O)c1cccc(SC(C)c2ccc(OCc3c(C(C)C)nnn3-c3c(Cl)cccc3Cl)cc2C)c1
InChIInChI=1S/C29H29Cl2N3O3S/c1-17(2)27-26(34(33-32-27)28-24(30)10-7-11-25(28)31)16-37-21-12-13-23(18(3)14-21)19(4)38-22-9-6-8-20(15-22)29(35)36-5/h6-15,17,19H,16H2,1-5H3
InChIKeyYGEWQXHAEMCLQA-UHFFFAOYSA-N
XLogP8.22
TPSA66.24 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.54
LogP ≤ 58.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[1-[4-[[3-(2,6-dichlorophenyl)-5-propan-2-yltriazol-4-yl]methoxy]-2-methylphenyl]ethylsulfanyl]benzoate?
The IUPAC name of methyl 3-[1-[4-[[3-(2,6-dichlorophenyl)-5-propan-2-yltriazol-4-yl]methoxy]-2-methylphenyl]ethylsulfanyl]benzoate (CID 66704117) is methyl 3-[1-[4-[[3-(2,6-dichlorophenyl)-5-propan-2-yltriazol-4-yl]methoxy]-2-methylphenyl]ethylsulfanyl]benzoate.
What is the SMILES notation for methyl 3-[1-[4-[[3-(2,6-dichlorophenyl)-5-propan-2-yltriazol-4-yl]methoxy]-2-methylphenyl]ethylsulfanyl]benzoate?
The canonical SMILES for methyl 3-[1-[4-[[3-(2,6-dichlorophenyl)-5-propan-2-yltriazol-4-yl]methoxy]-2-methylphenyl]ethylsulfanyl]benzoate is COC(=O)c1cccc(SC(C)c2ccc(OCc3c(C(C)C)nnn3-c3c(Cl)cccc3Cl)cc2C)c1.
What is the InChIKey of methyl 3-[1-[4-[[3-(2,6-dichlorophenyl)-5-propan-2-yltriazol-4-yl]methoxy]-2-methylphenyl]ethylsulfanyl]benzoate?
The InChIKey is YGEWQXHAEMCLQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29Cl2N3O3S/c1-17(2)27-26(34(33-32-27)28-24(30)10-7-11-25(28)31)16-37-21-12-13-23(18(3)14-21)19(4)38-22-9-6-8-20(15-22)29(35)36-5/h6-15,17,19H,16H2,1-5H3.
What are the key properties of methyl 3-[1-[4-[[3-(2,6-dichlorophenyl)-5-propan-2-yltriazol-4-yl]methoxy]-2-methylphenyl]ethylsulfanyl]benzoate?
methyl 3-[1-[4-[[3-(2,6-dichlorophenyl)-5-propan-2-yltriazol-4-yl]methoxy]-2-methylphenyl]ethylsulfanyl]benzoate has a molecular weight of 570.54 g/mol, XLogP of 8.22, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[1-[4-[[3-(2,6-dichlorophenyl)-5-propan-2-yltriazol-4-yl]methoxy]-2-methylphenyl]ethylsulfanyl]benzoate is sourced from PubChem (CID 66704117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).