(E)-1-[4-[4-[3,4-bis(hydroxymethyl)phenyl]-2-methylbutan-2-yl]-2-ethylphenyl]-5,5,5-trifluoro-4-(trifluoromethyl)pent-1-en-1-ol

C27H32F6O3 — CID 87855551

About (E)-1-[4-[4-[3,4-bis(hydroxymethyl)phenyl]-2-methylbutan-2-yl]-2-ethylphenyl]-5,5,5-trifluoro-4-(trifluoromethyl)pent-1-en-1-ol

(E)-1-[4-[4-[3,4-bis(hydroxymethyl)phenyl]-2-methylbutan-2-yl]-2-ethylphenyl]-5,5,5-trifluoro-4-(trifluoromethyl)pent-1-en-1-ol (PubChem CID 87855551) has the molecular formula C27H32F6O3 and a molecular weight of 518.54 g/mol. Its IUPAC name is (E)-1-[4-[4-[3,4-bis(hydroxymethyl)phenyl]-2-methylbutan-2-yl]-2-ethylphenyl]-5,5,5-trifluoro-4-(trifluoromethyl)pent-1-en-1-ol.

Molecular Properties

• Compound Name: (E)-1-[4-[4-[3,4-bis(hydroxymethyl)phenyl]-2-methylbutan-2-yl]-2-ethylphenyl]-5,5,5-trifluoro-4-(trifluoromethyl)pent-1-en-1-ol
• PubChem CID: 87855551
• Molecular Formula: C27H32F6O3
• Molecular Weight: 518.54 g/mol
• Exact Mass: 518.23
• IUPAC Name: (E)-1-[4-[4-[3,4-bis(hydroxymethyl)phenyl]-2-methylbutan-2-yl]-2-ethylphenyl]-5,5,5-trifluoro-4-(trifluoromethyl)pent-1-en-1-ol
• SMILES: CCc1cc(C(C)(C)CCc2ccc(CO)c(CO)c2)ccc1/C(O)=C\CC(C(F)(F)F)C(F)(F)F
• InChI: InChI=1S/C27H32F6O3/c1-4-18-14-21(25(2,3)12-11-17-5-6-19(15-34)20(13-17)16-35)7-8-22(18)23(36)9-10-24(26(28,29)30)27(31,32)33/h5-9,13-14,24,34-36H,4,10-12,15-16H2,1-3H3/b23-9+
• InChIKey: MSYPOLKLMBHXPQ-NUGSKGIGSA-N
• XLogP: 7.17
• TPSA: 60.69 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 3
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	518.54
LogP ≤ 5	7.17
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (E)-1-[4-[4-[3,4-bis(hydroxymethyl)phenyl]-2-methylbutan-2-yl]-2-ethylphenyl]-5,5,5-trifluoro-4-(trifluoromethyl)pent-1-en-1-ol?

The IUPAC name of (E)-1-[4-[4-[3,4-bis(hydroxymethyl)phenyl]-2-methylbutan-2-yl]-2-ethylphenyl]-5,5,5-trifluoro-4-(trifluoromethyl)pent-1-en-1-ol (CID 87855551) is (E)-1-[4-[4-[3,4-bis(hydroxymethyl)phenyl]-2-methylbutan-2-yl]-2-ethylphenyl]-5,5,5-trifluoro-4-(trifluoromethyl)pent-1-en-1-ol.

What is the SMILES notation for (E)-1-[4-[4-[3,4-bis(hydroxymethyl)phenyl]-2-methylbutan-2-yl]-2-ethylphenyl]-5,5,5-trifluoro-4-(trifluoromethyl)pent-1-en-1-ol?

The canonical SMILES for (E)-1-[4-[4-[3,4-bis(hydroxymethyl)phenyl]-2-methylbutan-2-yl]-2-ethylphenyl]-5,5,5-trifluoro-4-(trifluoromethyl)pent-1-en-1-ol is CCc1cc(C(C)(C)CCc2ccc(CO)c(CO)c2)ccc1/C(O)=C\CC(C(F)(F)F)C(F)(F)F.

What is the InChIKey of (E)-1-[4-[4-[3,4-bis(hydroxymethyl)phenyl]-2-methylbutan-2-yl]-2-ethylphenyl]-5,5,5-trifluoro-4-(trifluoromethyl)pent-1-en-1-ol?

The InChIKey is MSYPOLKLMBHXPQ-NUGSKGIGSA-N. The full InChI is InChI=1S/C27H32F6O3/c1-4-18-14-21(25(2,3)12-11-17-5-6-19(15-34)20(13-17)16-35)7-8-22(18)23(36)9-10-24(26(28,29)30)27(31,32)33/h5-9,13-14,24,34-36H,4,10-12,15-16H2,1-3H3/b23-9+.

What are the key properties of (E)-1-[4-[4-[3,4-bis(hydroxymethyl)phenyl]-2-methylbutan-2-yl]-2-ethylphenyl]-5,5,5-trifluoro-4-(trifluoromethyl)pent-1-en-1-ol?

(E)-1-[4-[4-[3,4-bis(hydroxymethyl)phenyl]-2-methylbutan-2-yl]-2-ethylphenyl]-5,5,5-trifluoro-4-(trifluoromethyl)pent-1-en-1-ol has a molecular weight of 518.54 g/mol, XLogP of 7.17, 10 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-1-[4-[4-[3,4-bis(hydroxymethyl)phenyl]-2-methylbutan-2-yl]-2-ethylphenyl]-5,5,5-trifluoro-4-(trifluoromethyl)pent-1-en-1-ol is sourced from PubChem (CID 87855551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).