calcium bis(2-[3-[3-[3-ethoxy-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]propoxy]phenoxy]-2-methylpropanoate)

C50H52CaF6N4O10 — CID 87930196

About calcium bis(2-[3-[3-[3-ethoxy-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]propoxy]phenoxy]-2-methylpropanoate)

calcium bis(2-[3-[3-[3-ethoxy-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]propoxy]phenoxy]-2-methylpropanoate) (PubChem CID 87930196) has the molecular formula C50H52CaF6N4O10 and a molecular weight of 1023.05 g/mol. Its IUPAC name is calcium bis(2-[3-[3-[3-ethoxy-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]propoxy]phenoxy]-2-methylpropanoate).

Molecular Properties

• Compound Name: calcium bis(2-[3-[3-[3-ethoxy-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]propoxy]phenoxy]-2-methylpropanoate)
• PubChem CID: 87930196
• Molecular Formula: C50H52CaF6N4O10
• Molecular Weight: 1023.05 g/mol
• Exact Mass: 1022.32
• IUPAC Name: calcium bis(2-[3-[3-[3-ethoxy-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]propoxy]phenoxy]-2-methylpropanoate)
• SMILES: CCOc1nn(-c2cccc(C(F)(F)F)c2)cc1CCCOc1cccc(OC(C)(C)C(=O)[O-])c1.CCOc1nn(-c2cccc(C(F)(F)F)c2)cc1CCCOc1cccc(OC(C)(C)C(=O)[O-])c1.[Ca+2]
• InChI: InChI=1S/2C25H27F3N2O5.Ca/c2*1-4-33-22-17(16-30(29-22)19-10-5-9-18(14-19)25(26,27)28)8-7-13-34-20-11-6-12-21(15-20)35-24(2,3)23(31)32;/h2*5-6,9-12,14-16H,4,7-8,13H2,1-3H3,(H,31,32);/q;;+2/p-2
• InChIKey: ITBHWKGORVQWAJ-UHFFFAOYSA-L
• XLogP: 8.04
• TPSA: 171.28 Ų
• H-Bond Acceptors: 14
• Rotatable Bonds: 22
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1023.05
LogP ≤ 5	8.04
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of calcium bis(2-[3-[3-[3-ethoxy-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]propoxy]phenoxy]-2-methylpropanoate)?

The IUPAC name of calcium bis(2-[3-[3-[3-ethoxy-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]propoxy]phenoxy]-2-methylpropanoate) (CID 87930196) is calcium bis(2-[3-[3-[3-ethoxy-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]propoxy]phenoxy]-2-methylpropanoate).

What is the SMILES notation for calcium bis(2-[3-[3-[3-ethoxy-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]propoxy]phenoxy]-2-methylpropanoate)?

The canonical SMILES for calcium bis(2-[3-[3-[3-ethoxy-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]propoxy]phenoxy]-2-methylpropanoate) is CCOc1nn(-c2cccc(C(F)(F)F)c2)cc1CCCOc1cccc(OC(C)(C)C(=O)[O-])c1.CCOc1nn(-c2cccc(C(F)(F)F)c2)cc1CCCOc1cccc(OC(C)(C)C(=O)[O-])c1.[Ca+2].

What is the InChIKey of calcium bis(2-[3-[3-[3-ethoxy-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]propoxy]phenoxy]-2-methylpropanoate)?

The InChIKey is ITBHWKGORVQWAJ-UHFFFAOYSA-L. The full InChI is InChI=1S/2C25H27F3N2O5.Ca/c2*1-4-33-22-17(16-30(29-22)19-10-5-9-18(14-19)25(26,27)28)8-7-13-34-20-11-6-12-21(15-20)35-24(2,3)23(31)32;/h2*5-6,9-12,14-16H,4,7-8,13H2,1-3H3,(H,31,32);/q;;+2/p-2.

What are the key properties of calcium bis(2-[3-[3-[3-ethoxy-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]propoxy]phenoxy]-2-methylpropanoate)?

calcium bis(2-[3-[3-[3-ethoxy-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]propoxy]phenoxy]-2-methylpropanoate) has a molecular weight of 1023.05 g/mol, XLogP of 8.04, 22 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for calcium bis(2-[3-[3-[3-ethoxy-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]propoxy]phenoxy]-2-methylpropanoate) is sourced from PubChem (CID 87930196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).