methyl 3-[(E)-2-[2-chloro-4-[[3-(2,6-dichlorophenyl)-5-propan-2-yltriazol-4-yl]methoxy]phenyl]ethenyl]benzoate

C28H24Cl3N3O3 — CID 66704070

IUPACmethyl 3-[(E)-2-[2-chloro-4-[[3-(2,6-dichlorophenyl)-5-propan-2-yltriazol-4-yl]methoxy]phenyl]ethenyl]benzoate
SMILESCOC(=O)c1cccc(/C=C/c2ccc(OCc3c(C(C)C)nnn3-c3c(Cl)cccc3Cl)cc2Cl)c1
InChIInChI=1S/C28H24Cl3N3O3/c1-17(2)26-25(34(33-32-26)27-22(29)8-5-9-23(27)30)16-37-21-13-12-19(24(31)15-21)11-10-18-6-4-7-20(14-18)28(35)36-3/h4-15,17H,16H2,1-3H3/b11-10+
InChIKeyKRJAOEXWUPZOIN-ZHACJKMWSA-N
MW556.88 g/mol
LogP7.89
Rot. Bonds8

About methyl 3-[(E)-2-[2-chloro-4-[[3-(2,6-dichlorophenyl)-5-propan-2-yltriazol-4-yl]methoxy]phenyl]ethenyl]benzoate

methyl 3-[(E)-2-[2-chloro-4-[[3-(2,6-dichlorophenyl)-5-propan-2-yltriazol-4-yl]methoxy]phenyl]ethenyl]benzoate (PubChem CID 66704070) has the molecular formula C28H24Cl3N3O3 and a molecular weight of 556.88 g/mol. Its IUPAC name is methyl 3-[(E)-2-[2-chloro-4-[[3-(2,6-dichlorophenyl)-5-propan-2-yltriazol-4-yl]methoxy]phenyl]ethenyl]benzoate.

Molecular Properties

Compound Namemethyl 3-[(E)-2-[2-chloro-4-[[3-(2,6-dichlorophenyl)-5-propan-2-yltriazol-4-yl]methoxy]phenyl]ethenyl]benzoate
PubChem CID66704070
Molecular FormulaC28H24Cl3N3O3
Molecular Weight556.88 g/mol
Exact Mass555.09
IUPAC Namemethyl 3-[(E)-2-[2-chloro-4-[[3-(2,6-dichlorophenyl)-5-propan-2-yltriazol-4-yl]methoxy]phenyl]ethenyl]benzoate
SMILESCOC(=O)c1cccc(/C=C/c2ccc(OCc3c(C(C)C)nnn3-c3c(Cl)cccc3Cl)cc2Cl)c1
InChIInChI=1S/C28H24Cl3N3O3/c1-17(2)26-25(34(33-32-26)27-22(29)8-5-9-23(27)30)16-37-21-13-12-19(24(31)15-21)11-10-18-6-4-7-20(14-18)28(35)36-3/h4-15,17H,16H2,1-3H3/b11-10+
InChIKeyKRJAOEXWUPZOIN-ZHACJKMWSA-N
XLogP7.89
TPSA66.24 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.88
LogP ≤ 57.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'stilbene', 'substructure': 'N/A'}

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Related Compounds

3-[(E)-2-[2-chloro-4-[[3-(2,6-dichlorophenyl)-5-propan-2-yltriazol-4-yl]methoxy]phenyl]ethenyl]benzoic acid
CID 57652736
3-[(E)-2-[2-chloro-4-[[5-(2,6-dichlorophenyl)-3-propan-2-yltriazol-4-yl]methoxy]phenyl]ethenyl]benzoic acid
CID 118722186
3-[(E)-2-[2-chloro-4-[[1-(2,6-dichlorophenyl)-4-propan-2-ylpyrazol-5-yl]methoxy]phenyl]ethenyl]benzoic acid
CID 118722187
US10183917, Example 27
CID 122491793
Methyl 3-[4-[[2-(2,6-dichlorophenyl)-5-(trifluoromethyl)pyrazol-3-yl]methoxy]phenyl]benzoate
CID 59240287
Methyl 4-[[[4-[[3-(2,6-dichlorophenyl)-5-(trifluoromethyl)triazol-4-yl]methoxy]-2-methylphenyl]methylamino]methyl]-2-methylbenzoate
CID 66704210
4-[({4-[3-(2,6-dichlorophenyl)-5-trifluoromethyl-3H-[1,2,3]triazol-4-ylmethoxy]-2-methylphenyl}-methylamino)-methyl]-2-methyl-benzoic acid methyl ester
CID 66704211
1-[4-[[3-(2-Chloro-6-fluorophenyl)-5-propan-2-yltriazol-4-yl]methoxy]-2-methylphenyl]ethanone
CID 66704259
3-[[[4-[[3-(2-Chloro-6-fluorophenyl)-5-propan-2-yltriazol-4-yl]methoxy]-2-methylphenyl]methylamino]methyl]benzoic acid
CID 66704306
4-[2-Chloro-4-[[3-(2-chloro-6-fluorophenyl)-5-propan-2-yltriazol-4-yl]methoxy]phenyl]benzoic acid
CID 68529772
3-[1-[4-[[3-(2-Chloro-6-fluorophenyl)-5-propan-2-yltriazol-4-yl]methoxy]-2-methylphenyl]ethoxy]benzoic acid
CID 68529984
4-[4-[[3-(2,6-Dichlorophenyl)-5-(trifluoromethyl)triazol-4-yl]methoxy]-2-methylphenyl]benzoic acid
CID 68530024

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(E)-2-[2-chloro-4-[[3-(2,6-dichlorophenyl)-5-propan-2-yltriazol-4-yl]methoxy]phenyl]ethenyl]benzoate?
The IUPAC name of methyl 3-[(E)-2-[2-chloro-4-[[3-(2,6-dichlorophenyl)-5-propan-2-yltriazol-4-yl]methoxy]phenyl]ethenyl]benzoate (CID 66704070) is methyl 3-[(E)-2-[2-chloro-4-[[3-(2,6-dichlorophenyl)-5-propan-2-yltriazol-4-yl]methoxy]phenyl]ethenyl]benzoate.
What is the SMILES notation for methyl 3-[(E)-2-[2-chloro-4-[[3-(2,6-dichlorophenyl)-5-propan-2-yltriazol-4-yl]methoxy]phenyl]ethenyl]benzoate?
The canonical SMILES for methyl 3-[(E)-2-[2-chloro-4-[[3-(2,6-dichlorophenyl)-5-propan-2-yltriazol-4-yl]methoxy]phenyl]ethenyl]benzoate is COC(=O)c1cccc(/C=C/c2ccc(OCc3c(C(C)C)nnn3-c3c(Cl)cccc3Cl)cc2Cl)c1.
What is the InChIKey of methyl 3-[(E)-2-[2-chloro-4-[[3-(2,6-dichlorophenyl)-5-propan-2-yltriazol-4-yl]methoxy]phenyl]ethenyl]benzoate?
The InChIKey is KRJAOEXWUPZOIN-ZHACJKMWSA-N. The full InChI is InChI=1S/C28H24Cl3N3O3/c1-17(2)26-25(34(33-32-26)27-22(29)8-5-9-23(27)30)16-37-21-13-12-19(24(31)15-21)11-10-18-6-4-7-20(14-18)28(35)36-3/h4-15,17H,16H2,1-3H3/b11-10+.
What are the key properties of methyl 3-[(E)-2-[2-chloro-4-[[3-(2,6-dichlorophenyl)-5-propan-2-yltriazol-4-yl]methoxy]phenyl]ethenyl]benzoate?
methyl 3-[(E)-2-[2-chloro-4-[[3-(2,6-dichlorophenyl)-5-propan-2-yltriazol-4-yl]methoxy]phenyl]ethenyl]benzoate has a molecular weight of 556.88 g/mol, XLogP of 7.89, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(E)-2-[2-chloro-4-[[3-(2,6-dichlorophenyl)-5-propan-2-yltriazol-4-yl]methoxy]phenyl]ethenyl]benzoate is sourced from PubChem (CID 66704070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).