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

C27H22Cl3N3O3 — CID 118722186

IUPAC3-[(E)-2-[2-chloro-4-[[5-(2,6-dichlorophenyl)-3-propan-2-yltriazol-4-yl]methoxy]phenyl]ethenyl]benzoic acid
SMILESCC(C)n1nnc(-c2c(Cl)cccc2Cl)c1COc1ccc(/C=C/c2cccc(C(=O)O)c2)c(Cl)c1
InChIInChI=1S/C27H22Cl3N3O3/c1-16(2)33-24(26(31-32-33)25-21(28)7-4-8-22(25)29)15-36-20-12-11-18(23(30)14-20)10-9-17-5-3-6-19(13-17)27(34)35/h3-14,16H,15H2,1-2H3,(H,34,35)/b10-9+
InChIKeyPBLITAVBQJQFQV-MDZDMXLPSA-N
MW542.85 g/mol
LogP7.93
Rot. Bonds8

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

3-[(E)-2-[2-chloro-4-[[5-(2,6-dichlorophenyl)-3-propan-2-yltriazol-4-yl]methoxy]phenyl]ethenyl]benzoic acid (PubChem CID 118722186) has the molecular formula C27H22Cl3N3O3 and a molecular weight of 542.85 g/mol. Its IUPAC name is 3-[(E)-2-[2-chloro-4-[[5-(2,6-dichlorophenyl)-3-propan-2-yltriazol-4-yl]methoxy]phenyl]ethenyl]benzoic acid.

Molecular Properties

Compound Name3-[(E)-2-[2-chloro-4-[[5-(2,6-dichlorophenyl)-3-propan-2-yltriazol-4-yl]methoxy]phenyl]ethenyl]benzoic acid
PubChem CID118722186
Molecular FormulaC27H22Cl3N3O3
Molecular Weight542.85 g/mol
Exact Mass541.07
IUPAC Name3-[(E)-2-[2-chloro-4-[[5-(2,6-dichlorophenyl)-3-propan-2-yltriazol-4-yl]methoxy]phenyl]ethenyl]benzoic acid
SMILESCC(C)n1nnc(-c2c(Cl)cccc2Cl)c1COc1ccc(/C=C/c2cccc(C(=O)O)c2)c(Cl)c1
InChIInChI=1S/C27H22Cl3N3O3/c1-16(2)33-24(26(31-32-33)25-21(28)7-4-8-22(25)29)15-36-20-12-11-18(23(30)14-20)10-9-17-5-3-6-19(13-17)27(34)35/h3-14,16H,15H2,1-2H3,(H,34,35)/b10-9+
InChIKeyPBLITAVBQJQFQV-MDZDMXLPSA-N
XLogP7.93
TPSA77.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.85
LogP ≤ 57.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-[[1-(2,6-dichlorophenyl)-4-propan-2-ylpyrazol-5-yl]methoxy]phenyl]ethenyl]benzoic acid
CID 118722187
4-[2-Chloro-4-[[3-(2-chloro-6-fluorophenyl)-5-propan-2-yltriazol-4-yl]methoxy]phenyl]benzoic acid
CID 68529772
4-[4-[[3-(2,6-Dichlorophenyl)-5-propan-2-yltriazol-4-yl]methoxy]-2-fluorophenyl]benzoic acid
CID 68531941
4-[2-Chloro-4-[[5-propan-2-yl-3-[2-(trifluoromethyl)phenyl]triazol-4-yl]methoxy]phenyl]benzoic acid
CID 68534448
3-[2-[2-Chloro-4-[[3-(2,6-dichlorophenyl)-5-propan-2-yltriazol-4-yl]methoxy]phenyl]cyclopropyl]benzoic acid
CID 50942931
4-[2-[2-Chloro-4-[[5-(2,6-dichlorophenyl)-3-propan-2-yltriazol-4-yl]methoxy]phenyl]cyclopropyl]benzoic acid
CID 50943219
3-[(E)-2-[4-[[3-(2,6-dichlorophenyl)-5-propan-2-yltriazol-4-yl]methoxy]-2-methylphenyl]ethenyl]benzoic acid
CID 57652732
4'-[3-(2,6-Dichloro-phenyl)-5-isopropyl-3H-[1,2,3]triazol-4-ylmethoxy]-2'-methyl-biphenyl-4-carboxylic Acid
CID 57652743
methyl 3-[(E)-2-[2-chloro-4-[[3-(2,6-dichlorophenyl)-5-propan-2-yltriazol-4-yl]methoxy]phenyl]ethenyl]benzoate
CID 66704070
3-(2-{2-Chloro-4-[3-(2,6-dichloro-phenyl)-5-isopropyl-3H-[1,2,3]triazol-4-ylmethoxy]-phenyl}-vinyl)-benzoic acid methyl ester
CID 66704071
3-(2-{2-Chloro-4-[3-(2,6-dichloro-phenyl)-5-isopropyl-3H-[1,2,3]triazol-4-ylmethoxy]-phenyl}-vinyl)-benzoic Acid
CID 66704199

Frequently Asked Questions

What is the IUPAC name of 3-[(E)-2-[2-chloro-4-[[5-(2,6-dichlorophenyl)-3-propan-2-yltriazol-4-yl]methoxy]phenyl]ethenyl]benzoic acid?
The IUPAC name of 3-[(E)-2-[2-chloro-4-[[5-(2,6-dichlorophenyl)-3-propan-2-yltriazol-4-yl]methoxy]phenyl]ethenyl]benzoic acid (CID 118722186) is 3-[(E)-2-[2-chloro-4-[[5-(2,6-dichlorophenyl)-3-propan-2-yltriazol-4-yl]methoxy]phenyl]ethenyl]benzoic acid.
What is the SMILES notation for 3-[(E)-2-[2-chloro-4-[[5-(2,6-dichlorophenyl)-3-propan-2-yltriazol-4-yl]methoxy]phenyl]ethenyl]benzoic acid?
The canonical SMILES for 3-[(E)-2-[2-chloro-4-[[5-(2,6-dichlorophenyl)-3-propan-2-yltriazol-4-yl]methoxy]phenyl]ethenyl]benzoic acid is CC(C)n1nnc(-c2c(Cl)cccc2Cl)c1COc1ccc(/C=C/c2cccc(C(=O)O)c2)c(Cl)c1.
What is the InChIKey of 3-[(E)-2-[2-chloro-4-[[5-(2,6-dichlorophenyl)-3-propan-2-yltriazol-4-yl]methoxy]phenyl]ethenyl]benzoic acid?
The InChIKey is PBLITAVBQJQFQV-MDZDMXLPSA-N. The full InChI is InChI=1S/C27H22Cl3N3O3/c1-16(2)33-24(26(31-32-33)25-21(28)7-4-8-22(25)29)15-36-20-12-11-18(23(30)14-20)10-9-17-5-3-6-19(13-17)27(34)35/h3-14,16H,15H2,1-2H3,(H,34,35)/b10-9+.
What are the key properties of 3-[(E)-2-[2-chloro-4-[[5-(2,6-dichlorophenyl)-3-propan-2-yltriazol-4-yl]methoxy]phenyl]ethenyl]benzoic acid?
3-[(E)-2-[2-chloro-4-[[5-(2,6-dichlorophenyl)-3-propan-2-yltriazol-4-yl]methoxy]phenyl]ethenyl]benzoic acid has a molecular weight of 542.85 g/mol, XLogP of 7.93, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(E)-2-[2-chloro-4-[[5-(2,6-dichlorophenyl)-3-propan-2-yltriazol-4-yl]methoxy]phenyl]ethenyl]benzoic acid is sourced from PubChem (CID 118722186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).