5-[3-(1-adamantyl)-4-methoxyphenyl]-2-[3-(trifluoromethyl)phenyl]pent-2-en-1-ol

C29H33F3O2 — CID 67693790

IUPAC5-[3-(1-adamantyl)-4-methoxyphenyl]-2-[3-(trifluoromethyl)phenyl]pent-2-en-1-ol
SMILESCOc1ccc(CCC=C(CO)c2cccc(C(F)(F)F)c2)cc1C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C29H33F3O2/c1-34-27-9-8-19(13-26(27)28-15-20-10-21(16-28)12-22(11-20)17-28)4-2-6-24(18-33)23-5-3-7-25(14-23)29(30,31)32/h3,5-9,13-14,20-22,33H,2,4,10-12,15-18H2,1H3
InChIKeyVJAHDKQZYJRLEU-UHFFFAOYSA-N
MW470.58 g/mol
LogP7.19
Rot. Bonds7

About 5-[3-(1-adamantyl)-4-methoxyphenyl]-2-[3-(trifluoromethyl)phenyl]pent-2-en-1-ol

5-[3-(1-adamantyl)-4-methoxyphenyl]-2-[3-(trifluoromethyl)phenyl]pent-2-en-1-ol (PubChem CID 67693790) has the molecular formula C29H33F3O2 and a molecular weight of 470.58 g/mol. Its IUPAC name is 5-[3-(1-adamantyl)-4-methoxyphenyl]-2-[3-(trifluoromethyl)phenyl]pent-2-en-1-ol.

Molecular Properties

Compound Name5-[3-(1-adamantyl)-4-methoxyphenyl]-2-[3-(trifluoromethyl)phenyl]pent-2-en-1-ol
PubChem CID67693790
Molecular FormulaC29H33F3O2
Molecular Weight470.58 g/mol
Exact Mass470.24
IUPAC Name5-[3-(1-adamantyl)-4-methoxyphenyl]-2-[3-(trifluoromethyl)phenyl]pent-2-en-1-ol
SMILESCOc1ccc(CCC=C(CO)c2cccc(C(F)(F)F)c2)cc1C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C29H33F3O2/c1-34-27-9-8-19(13-26(27)28-15-20-10-21(16-28)12-22(11-20)17-28)4-2-6-24(18-33)23-5-3-7-25(14-23)29(30,31)32/h3,5-9,13-14,20-22,33H,2,4,10-12,15-18H2,1H3
InChIKeyVJAHDKQZYJRLEU-UHFFFAOYSA-N
XLogP7.19
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.58
LogP ≤ 57.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-[3-(1-adamantyl)-4-methoxyphenyl]-2-[3-(trifluoromethyl)phenyl]pent-2-en-1-ol?
The IUPAC name of 5-[3-(1-adamantyl)-4-methoxyphenyl]-2-[3-(trifluoromethyl)phenyl]pent-2-en-1-ol (CID 67693790) is 5-[3-(1-adamantyl)-4-methoxyphenyl]-2-[3-(trifluoromethyl)phenyl]pent-2-en-1-ol.
What is the SMILES notation for 5-[3-(1-adamantyl)-4-methoxyphenyl]-2-[3-(trifluoromethyl)phenyl]pent-2-en-1-ol?
The canonical SMILES for 5-[3-(1-adamantyl)-4-methoxyphenyl]-2-[3-(trifluoromethyl)phenyl]pent-2-en-1-ol is COc1ccc(CCC=C(CO)c2cccc(C(F)(F)F)c2)cc1C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 5-[3-(1-adamantyl)-4-methoxyphenyl]-2-[3-(trifluoromethyl)phenyl]pent-2-en-1-ol?
The InChIKey is VJAHDKQZYJRLEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33F3O2/c1-34-27-9-8-19(13-26(27)28-15-20-10-21(16-28)12-22(11-20)17-28)4-2-6-24(18-33)23-5-3-7-25(14-23)29(30,31)32/h3,5-9,13-14,20-22,33H,2,4,10-12,15-18H2,1H3.
What are the key properties of 5-[3-(1-adamantyl)-4-methoxyphenyl]-2-[3-(trifluoromethyl)phenyl]pent-2-en-1-ol?
5-[3-(1-adamantyl)-4-methoxyphenyl]-2-[3-(trifluoromethyl)phenyl]pent-2-en-1-ol has a molecular weight of 470.58 g/mol, XLogP of 7.19, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(1-adamantyl)-4-methoxyphenyl]-2-[3-(trifluoromethyl)phenyl]pent-2-en-1-ol is sourced from PubChem (CID 67693790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).