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

C30H27F3N2O3 — CID 67529153

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

3-[2-[2-methyl-4-[[4-propan-2-yl-1-[2-(trifluoromethyl)phenyl]pyrazol-5-yl]methoxy]phenyl]ethenyl]benzoic acid (PubChem CID 67529153) has the molecular formula C30H27F3N2O3 and a molecular weight of 520.55 g/mol. Its IUPAC name is 3-[2-[2-methyl-4-[[4-propan-2-yl-1-[2-(trifluoromethyl)phenyl]pyrazol-5-yl]methoxy]phenyl]ethenyl]benzoic acid.

Molecular Properties

• Compound Name: 3-[2-[2-methyl-4-[[4-propan-2-yl-1-[2-(trifluoromethyl)phenyl]pyrazol-5-yl]methoxy]phenyl]ethenyl]benzoic acid
• PubChem CID: 67529153
• Molecular Formula: C30H27F3N2O3
• Molecular Weight: 520.55 g/mol
• Exact Mass: 520.20
• IUPAC Name: 3-[2-[2-methyl-4-[[4-propan-2-yl-1-[2-(trifluoromethyl)phenyl]pyrazol-5-yl]methoxy]phenyl]ethenyl]benzoic acid
• SMILES: Cc1cc(OCc2c(C(C)C)cnn2-c2ccccc2C(F)(F)F)ccc1C=Cc1cccc(C(=O)O)c1
• InChI: InChI=1S/C30H27F3N2O3/c1-19(2)25-17-34-35(27-10-5-4-9-26(27)30(31,32)33)28(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)
• InChIKey: BXGTXYUADNGOHI-UHFFFAOYSA-N
• XLogP: 7.77
• TPSA: 64.35 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	520.55
LogP ≤ 5	7.77
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 3-[2-[2-methyl-4-[[4-propan-2-yl-1-[2-(trifluoromethyl)phenyl]pyrazol-5-yl]methoxy]phenyl]ethenyl]benzoic acid (CID 67529153) is 3-[2-[2-methyl-4-[[4-propan-2-yl-1-[2-(trifluoromethyl)phenyl]pyrazol-5-yl]methoxy]phenyl]ethenyl]benzoic acid.

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

The canonical SMILES for 3-[2-[2-methyl-4-[[4-propan-2-yl-1-[2-(trifluoromethyl)phenyl]pyrazol-5-yl]methoxy]phenyl]ethenyl]benzoic acid is Cc1cc(OCc2c(C(C)C)cnn2-c2ccccc2C(F)(F)F)ccc1C=Cc1cccc(C(=O)O)c1.

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

The InChIKey is BXGTXYUADNGOHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27F3N2O3/c1-19(2)25-17-34-35(27-10-5-4-9-26(27)30(31,32)33)28(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).

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

3-[2-[2-methyl-4-[[4-propan-2-yl-1-[2-(trifluoromethyl)phenyl]pyrazol-5-yl]methoxy]phenyl]ethenyl]benzoic acid has a molecular weight of 520.55 g/mol, XLogP of 7.77, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[2-methyl-4-[[4-propan-2-yl-1-[2-(trifluoromethyl)phenyl]pyrazol-5-yl]methoxy]phenyl]ethenyl]benzoic acid is sourced from PubChem (CID 67529153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).