3-[(E)-2-[2-methyl-4-[[4-propan-2-yl-1-[2-(trifluoromethoxy)phenyl]pyrazol-5-yl]methoxy]phenyl]ethenyl]benzoic acid

C30H27F3N2O4 — CID 67528768

About 3-[(E)-2-[2-methyl-4-[[4-propan-2-yl-1-[2-(trifluoromethoxy)phenyl]pyrazol-5-yl]methoxy]phenyl]ethenyl]benzoic acid

3-[(E)-2-[2-methyl-4-[[4-propan-2-yl-1-[2-(trifluoromethoxy)phenyl]pyrazol-5-yl]methoxy]phenyl]ethenyl]benzoic acid (PubChem CID 67528768) has the molecular formula C30H27F3N2O4 and a molecular weight of 536.55 g/mol. Its IUPAC name is 3-[(E)-2-[2-methyl-4-[[4-propan-2-yl-1-[2-(trifluoromethoxy)phenyl]pyrazol-5-yl]methoxy]phenyl]ethenyl]benzoic acid.

Molecular Properties

• Compound Name: 3-[(E)-2-[2-methyl-4-[[4-propan-2-yl-1-[2-(trifluoromethoxy)phenyl]pyrazol-5-yl]methoxy]phenyl]ethenyl]benzoic acid
• PubChem CID: 67528768
• Molecular Formula: C30H27F3N2O4
• Molecular Weight: 536.55 g/mol
• Exact Mass: 536.19
• IUPAC Name: 3-[(E)-2-[2-methyl-4-[[4-propan-2-yl-1-[2-(trifluoromethoxy)phenyl]pyrazol-5-yl]methoxy]phenyl]ethenyl]benzoic acid
• SMILES: Cc1cc(OCc2c(C(C)C)cnn2-c2ccccc2OC(F)(F)F)ccc1/C=C/c1cccc(C(=O)O)c1
• InChI: InChI=1S/C30H27F3N2O4/c1-19(2)25-17-34-35(26-9-4-5-10-28(26)39-30(31,32)33)27(25)18-38-24-14-13-22(20(3)15-24)12-11-21-7-6-8-23(16-21)29(36)37/h4-17,19H,18H2,1-3H3,(H,36,37)/b12-11+
• InChIKey: BTYWVURHGCROLF-VAWYXSNFSA-N
• XLogP: 7.65
• TPSA: 73.58 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	536.55
LogP ≤ 5	7.65
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[(E)-2-[2-methyl-4-[[4-propan-2-yl-1-[2-(trifluoromethoxy)phenyl]pyrazol-5-yl]methoxy]phenyl]ethenyl]benzoic acid?

The IUPAC name of 3-[(E)-2-[2-methyl-4-[[4-propan-2-yl-1-[2-(trifluoromethoxy)phenyl]pyrazol-5-yl]methoxy]phenyl]ethenyl]benzoic acid (CID 67528768) is 3-[(E)-2-[2-methyl-4-[[4-propan-2-yl-1-[2-(trifluoromethoxy)phenyl]pyrazol-5-yl]methoxy]phenyl]ethenyl]benzoic acid.

What is the SMILES notation for 3-[(E)-2-[2-methyl-4-[[4-propan-2-yl-1-[2-(trifluoromethoxy)phenyl]pyrazol-5-yl]methoxy]phenyl]ethenyl]benzoic acid?

The canonical SMILES for 3-[(E)-2-[2-methyl-4-[[4-propan-2-yl-1-[2-(trifluoromethoxy)phenyl]pyrazol-5-yl]methoxy]phenyl]ethenyl]benzoic acid is Cc1cc(OCc2c(C(C)C)cnn2-c2ccccc2OC(F)(F)F)ccc1/C=C/c1cccc(C(=O)O)c1.

What is the InChIKey of 3-[(E)-2-[2-methyl-4-[[4-propan-2-yl-1-[2-(trifluoromethoxy)phenyl]pyrazol-5-yl]methoxy]phenyl]ethenyl]benzoic acid?

The InChIKey is BTYWVURHGCROLF-VAWYXSNFSA-N. The full InChI is InChI=1S/C30H27F3N2O4/c1-19(2)25-17-34-35(26-9-4-5-10-28(26)39-30(31,32)33)27(25)18-38-24-14-13-22(20(3)15-24)12-11-21-7-6-8-23(16-21)29(36)37/h4-17,19H,18H2,1-3H3,(H,36,37)/b12-11+.

What are the key properties of 3-[(E)-2-[2-methyl-4-[[4-propan-2-yl-1-[2-(trifluoromethoxy)phenyl]pyrazol-5-yl]methoxy]phenyl]ethenyl]benzoic acid?

3-[(E)-2-[2-methyl-4-[[4-propan-2-yl-1-[2-(trifluoromethoxy)phenyl]pyrazol-5-yl]methoxy]phenyl]ethenyl]benzoic acid has a molecular weight of 536.55 g/mol, XLogP of 7.65, 9 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-[[4-propan-2-yl-1-[2-(trifluoromethoxy)phenyl]pyrazol-5-yl]methoxy]phenyl]ethenyl]benzoic acid is sourced from PubChem (CID 67528768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).