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

C29H26F3N3O4 — CID 68533548

IUPAC3-[2-[2-methyl-4-[[5-propan-2-yl-3-[2-(trifluoromethoxy)phenyl]triazol-4-yl]methoxy]phenyl]ethenyl]benzoic acid
SMILESCc1cc(OCc2c(C(C)C)nnn2-c2ccccc2OC(F)(F)F)ccc1C=Cc1cccc(C(=O)O)c1
InChIInChI=1S/C29H26F3N3O4/c1-18(2)27-25(35(34-33-27)24-9-4-5-10-26(24)39-29(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)
InChIKeyFXMVCOXZOVYDLK-UHFFFAOYSA-N
MW537.54 g/mol
LogP7.05
Rot. Bonds9

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

3-[2-[2-methyl-4-[[5-propan-2-yl-3-[2-(trifluoromethoxy)phenyl]triazol-4-yl]methoxy]phenyl]ethenyl]benzoic acid (PubChem CID 68533548) has the molecular formula C29H26F3N3O4 and a molecular weight of 537.54 g/mol. Its IUPAC name is 3-[2-[2-methyl-4-[[5-propan-2-yl-3-[2-(trifluoromethoxy)phenyl]triazol-4-yl]methoxy]phenyl]ethenyl]benzoic acid.

Molecular Properties

Compound Name3-[2-[2-methyl-4-[[5-propan-2-yl-3-[2-(trifluoromethoxy)phenyl]triazol-4-yl]methoxy]phenyl]ethenyl]benzoic acid
PubChem CID68533548
Molecular FormulaC29H26F3N3O4
Molecular Weight537.54 g/mol
Exact Mass537.19
IUPAC Name3-[2-[2-methyl-4-[[5-propan-2-yl-3-[2-(trifluoromethoxy)phenyl]triazol-4-yl]methoxy]phenyl]ethenyl]benzoic acid
SMILESCc1cc(OCc2c(C(C)C)nnn2-c2ccccc2OC(F)(F)F)ccc1C=Cc1cccc(C(=O)O)c1
InChIInChI=1S/C29H26F3N3O4/c1-18(2)27-25(35(34-33-27)24-9-4-5-10-26(24)39-29(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)
InChIKeyFXMVCOXZOVYDLK-UHFFFAOYSA-N
XLogP7.05
TPSA86.47 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.54
LogP ≤ 57.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 3-[2-[2-methyl-4-[[5-propan-2-yl-3-[2-(trifluoromethoxy)phenyl]triazol-4-yl]methoxy]phenyl]ethenyl]benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[2-[2-methyl-4-[[5-propan-2-yl-3-[2-(trifluoromethoxy)phenyl]triazol-4-yl]methoxy]phenyl]ethenyl]benzoic acid?
The IUPAC name of 3-[2-[2-methyl-4-[[5-propan-2-yl-3-[2-(trifluoromethoxy)phenyl]triazol-4-yl]methoxy]phenyl]ethenyl]benzoic acid (CID 68533548) is 3-[2-[2-methyl-4-[[5-propan-2-yl-3-[2-(trifluoromethoxy)phenyl]triazol-4-yl]methoxy]phenyl]ethenyl]benzoic acid.
What is the SMILES notation for 3-[2-[2-methyl-4-[[5-propan-2-yl-3-[2-(trifluoromethoxy)phenyl]triazol-4-yl]methoxy]phenyl]ethenyl]benzoic acid?
The canonical SMILES for 3-[2-[2-methyl-4-[[5-propan-2-yl-3-[2-(trifluoromethoxy)phenyl]triazol-4-yl]methoxy]phenyl]ethenyl]benzoic acid is Cc1cc(OCc2c(C(C)C)nnn2-c2ccccc2OC(F)(F)F)ccc1C=Cc1cccc(C(=O)O)c1.
What is the InChIKey of 3-[2-[2-methyl-4-[[5-propan-2-yl-3-[2-(trifluoromethoxy)phenyl]triazol-4-yl]methoxy]phenyl]ethenyl]benzoic acid?
The InChIKey is FXMVCOXZOVYDLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26F3N3O4/c1-18(2)27-25(35(34-33-27)24-9-4-5-10-26(24)39-29(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).
What are the key properties of 3-[2-[2-methyl-4-[[5-propan-2-yl-3-[2-(trifluoromethoxy)phenyl]triazol-4-yl]methoxy]phenyl]ethenyl]benzoic acid?
3-[2-[2-methyl-4-[[5-propan-2-yl-3-[2-(trifluoromethoxy)phenyl]triazol-4-yl]methoxy]phenyl]ethenyl]benzoic acid has a molecular weight of 537.54 g/mol, XLogP of 7.05, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[2-methyl-4-[[5-propan-2-yl-3-[2-(trifluoromethoxy)phenyl]triazol-4-yl]methoxy]phenyl]ethenyl]benzoic acid is sourced from PubChem (CID 68533548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).