3-[(E)-2-[2-methyl-4-[[5-propan-2-yl-3-[2-(trifluoromethyl)phenyl]triazol-4-yl]methoxy]phenyl]ethenyl]benzoic acid

C29H26F3N3O3 — CID 68533609

IUPAC3-[(E)-2-[2-methyl-4-[[5-propan-2-yl-3-[2-(trifluoromethyl)phenyl]triazol-4-yl]methoxy]phenyl]ethenyl]benzoic acid
SMILESCc1cc(OCc2c(C(C)C)nnn2-c2ccccc2C(F)(F)F)ccc1/C=C/c1cccc(C(=O)O)c1
InChIInChI=1S/C29H26F3N3O3/c1-18(2)27-26(35(34-33-27)25-10-5-4-9-24(25)29(30,31)32)17-38-23-14-13-21(19(3)15-23)12-11-20-7-6-8-22(16-20)28(36)37/h4-16,18H,17H2,1-3H3,(H,36,37)/b12-11+
InChIKeyJJAPTBZUEJSRNR-VAWYXSNFSA-N
MW521.54 g/mol
LogP7.17
Rot. Bonds8

About 3-[(E)-2-[2-methyl-4-[[5-propan-2-yl-3-[2-(trifluoromethyl)phenyl]triazol-4-yl]methoxy]phenyl]ethenyl]benzoic acid

3-[(E)-2-[2-methyl-4-[[5-propan-2-yl-3-[2-(trifluoromethyl)phenyl]triazol-4-yl]methoxy]phenyl]ethenyl]benzoic acid (PubChem CID 68533609) has the molecular formula C29H26F3N3O3 and a molecular weight of 521.54 g/mol. Its IUPAC name is 3-[(E)-2-[2-methyl-4-[[5-propan-2-yl-3-[2-(trifluoromethyl)phenyl]triazol-4-yl]methoxy]phenyl]ethenyl]benzoic acid.

Molecular Properties

Compound Name3-[(E)-2-[2-methyl-4-[[5-propan-2-yl-3-[2-(trifluoromethyl)phenyl]triazol-4-yl]methoxy]phenyl]ethenyl]benzoic acid
PubChem CID68533609
Molecular FormulaC29H26F3N3O3
Molecular Weight521.54 g/mol
Exact Mass521.19
IUPAC Name3-[(E)-2-[2-methyl-4-[[5-propan-2-yl-3-[2-(trifluoromethyl)phenyl]triazol-4-yl]methoxy]phenyl]ethenyl]benzoic acid
SMILESCc1cc(OCc2c(C(C)C)nnn2-c2ccccc2C(F)(F)F)ccc1/C=C/c1cccc(C(=O)O)c1
InChIInChI=1S/C29H26F3N3O3/c1-18(2)27-26(35(34-33-27)25-10-5-4-9-24(25)29(30,31)32)17-38-23-14-13-21(19(3)15-23)12-11-20-7-6-8-22(16-20)28(36)37/h4-16,18H,17H2,1-3H3,(H,36,37)/b12-11+
InChIKeyJJAPTBZUEJSRNR-VAWYXSNFSA-N
XLogP7.17
TPSA77.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.54
LogP ≤ 57.17
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

(3S,3aS,9bR)-3,6,9-trimethyl-8-[[3-[2-(trifluoromethyl)phenyl]triazol-4-yl]methoxy]-3a,4,5,9b-tetrahydro-3H-benzo[g][1]benzofuran-2-one
CID 71574708
[1-[2-(hydroxymethyl)phenyl]triazol-4-yl]methyl (2R)-2-[(2R)-7-acetyloxy-5,8-dimethyl-1,2,3,4-tetrahydronaphthalen-2-yl]propanoate
CID 134150659
4-[[4-[[3-(2,6-dichlorophenyl)-5-(trifluoromethyl)triazol-4-yl]methoxy]-N,2-dimethylanilino]methyl]-2-(trifluoromethyl)benzoic acid
CID 23624289
4-[({4-[3-(2,6-dichlorophenyl)-5-trifluoromethyl-3H-[1,2,3]triazol-4-ylmethoxy]-2-methylphenyl}-methylamino)-methyl]-2-methyl-benzoic Acid
CID 24862741
3-[[N,2-dimethyl-4-[[5-propan-2-yl-3-[2-(trifluoromethoxy)phenyl]triazol-4-yl]methoxy]anilino]methyl]benzoic acid
CID 24862821
3-[[4-[[3-(2-chloro-6-fluorophenyl)-5-propan-2-yltriazol-4-yl]methoxy]-N,2-dimethylanilino]methyl]benzoic acid
CID 24862824
4-[({6-[5-Isopropyl-3-(2-trifluoromethoxy-phenyl)-3H-[1,2,3]triazol-4-ylmethoxy]-2-methyl-pyridin-3-yl}-methyl-amino)-methyl]-2-methyl-benzoic Acid
CID 24862900
methyl 3-[(E)-2-[2-methyl-4-[[4-propan-2-yl-1-[2-(trifluoromethyl)phenyl]pyrazol-5-yl]methoxy]phenyl]ethenyl]benzoate
CID 57443362
3-[(E)-2-[2-methyl-4-[[4-propan-2-yl-2-[2-(trifluoromethyl)phenyl]pyrazol-3-yl]methoxy]phenyl]ethenyl]benzoic acid
CID 57443370
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
3-[[[2-Methyl-4-[[5-propan-2-yl-3-[2-(trifluoromethoxy)phenyl]triazol-4-yl]methoxy]phenyl]methylamino]methyl]benzoic acid
CID 66704244
3-[[[4-[[3-(2-Chloro-6-fluorophenyl)-5-propan-2-yltriazol-4-yl]methoxy]-2-methylphenyl]methylamino]methyl]benzoic acid
CID 66704306

Frequently Asked Questions

What is the IUPAC name of 3-[(E)-2-[2-methyl-4-[[5-propan-2-yl-3-[2-(trifluoromethyl)phenyl]triazol-4-yl]methoxy]phenyl]ethenyl]benzoic acid?
The IUPAC name of 3-[(E)-2-[2-methyl-4-[[5-propan-2-yl-3-[2-(trifluoromethyl)phenyl]triazol-4-yl]methoxy]phenyl]ethenyl]benzoic acid (CID 68533609) is 3-[(E)-2-[2-methyl-4-[[5-propan-2-yl-3-[2-(trifluoromethyl)phenyl]triazol-4-yl]methoxy]phenyl]ethenyl]benzoic acid.
What is the SMILES notation for 3-[(E)-2-[2-methyl-4-[[5-propan-2-yl-3-[2-(trifluoromethyl)phenyl]triazol-4-yl]methoxy]phenyl]ethenyl]benzoic acid?
The canonical SMILES for 3-[(E)-2-[2-methyl-4-[[5-propan-2-yl-3-[2-(trifluoromethyl)phenyl]triazol-4-yl]methoxy]phenyl]ethenyl]benzoic acid is Cc1cc(OCc2c(C(C)C)nnn2-c2ccccc2C(F)(F)F)ccc1/C=C/c1cccc(C(=O)O)c1.
What is the InChIKey of 3-[(E)-2-[2-methyl-4-[[5-propan-2-yl-3-[2-(trifluoromethyl)phenyl]triazol-4-yl]methoxy]phenyl]ethenyl]benzoic acid?
The InChIKey is JJAPTBZUEJSRNR-VAWYXSNFSA-N. The full InChI is InChI=1S/C29H26F3N3O3/c1-18(2)27-26(35(34-33-27)25-10-5-4-9-24(25)29(30,31)32)17-38-23-14-13-21(19(3)15-23)12-11-20-7-6-8-22(16-20)28(36)37/h4-16,18H,17H2,1-3H3,(H,36,37)/b12-11+.
What are the key properties of 3-[(E)-2-[2-methyl-4-[[5-propan-2-yl-3-[2-(trifluoromethyl)phenyl]triazol-4-yl]methoxy]phenyl]ethenyl]benzoic acid?
3-[(E)-2-[2-methyl-4-[[5-propan-2-yl-3-[2-(trifluoromethyl)phenyl]triazol-4-yl]methoxy]phenyl]ethenyl]benzoic acid has a molecular weight of 521.54 g/mol, XLogP of 7.17, 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-methyl-4-[[5-propan-2-yl-3-[2-(trifluoromethyl)phenyl]triazol-4-yl]methoxy]phenyl]ethenyl]benzoic acid is sourced from PubChem (CID 68533609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).