2-[2-[4-(4-fluorophenyl)phenyl]-6-hydroxy-2-adamantyl]-1-(3-hydroxyazetidin-1-yl)ethanone

C27H30FNO3 — CID 131750120

IUPAC2-[2-[4-(4-fluorophenyl)phenyl]-6-hydroxy-2-adamantyl]-1-(3-hydroxyazetidin-1-yl)ethanone
SMILESO=C(CC1(c2ccc(-c3ccc(F)cc3)cc2)C2CC3CC1CC(C2)C3O)N1CC(O)C1
InChIInChI=1S/C27H30FNO3/c28-23-7-3-17(4-8-23)16-1-5-20(6-2-16)27(13-25(31)29-14-24(30)15-29)21-9-18-10-22(27)12-19(11-21)26(18)32/h1-8,18-19,21-22,24,26,30,32H,9-15H2
InChIKeyFBTIGDUFOZJGFY-UHFFFAOYSA-N
MW435.54 g/mol
LogP3.75
Rot. Bonds4

About 2-[2-[4-(4-fluorophenyl)phenyl]-6-hydroxy-2-adamantyl]-1-(3-hydroxyazetidin-1-yl)ethanone

2-[2-[4-(4-fluorophenyl)phenyl]-6-hydroxy-2-adamantyl]-1-(3-hydroxyazetidin-1-yl)ethanone (PubChem CID 131750120) has the molecular formula C27H30FNO3 and a molecular weight of 435.54 g/mol. Its IUPAC name is 2-[2-[4-(4-fluorophenyl)phenyl]-6-hydroxy-2-adamantyl]-1-(3-hydroxyazetidin-1-yl)ethanone.

Molecular Properties

Compound Name2-[2-[4-(4-fluorophenyl)phenyl]-6-hydroxy-2-adamantyl]-1-(3-hydroxyazetidin-1-yl)ethanone
PubChem CID131750120
Molecular FormulaC27H30FNO3
Molecular Weight435.54 g/mol
Exact Mass435.22
IUPAC Name2-[2-[4-(4-fluorophenyl)phenyl]-6-hydroxy-2-adamantyl]-1-(3-hydroxyazetidin-1-yl)ethanone
SMILESO=C(CC1(c2ccc(-c3ccc(F)cc3)cc2)C2CC3CC1CC(C2)C3O)N1CC(O)C1
InChIInChI=1S/C27H30FNO3/c28-23-7-3-17(4-8-23)16-1-5-20(6-2-16)27(13-25(31)29-14-24(30)15-29)21-9-18-10-22(27)12-19(11-21)26(18)32/h1-8,18-19,21-22,24,26,30,32H,9-15H2
InChIKeyFBTIGDUFOZJGFY-UHFFFAOYSA-N
XLogP3.75
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.54
LogP ≤ 53.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-(4-fluorophenyl)phenyl]-6-hydroxy-2-adamantyl]-1-(3-hydroxyazetidin-1-yl)ethanone?
The IUPAC name of 2-[2-[4-(4-fluorophenyl)phenyl]-6-hydroxy-2-adamantyl]-1-(3-hydroxyazetidin-1-yl)ethanone (CID 131750120) is 2-[2-[4-(4-fluorophenyl)phenyl]-6-hydroxy-2-adamantyl]-1-(3-hydroxyazetidin-1-yl)ethanone.
What is the SMILES notation for 2-[2-[4-(4-fluorophenyl)phenyl]-6-hydroxy-2-adamantyl]-1-(3-hydroxyazetidin-1-yl)ethanone?
The canonical SMILES for 2-[2-[4-(4-fluorophenyl)phenyl]-6-hydroxy-2-adamantyl]-1-(3-hydroxyazetidin-1-yl)ethanone is O=C(CC1(c2ccc(-c3ccc(F)cc3)cc2)C2CC3CC1CC(C2)C3O)N1CC(O)C1.
What is the InChIKey of 2-[2-[4-(4-fluorophenyl)phenyl]-6-hydroxy-2-adamantyl]-1-(3-hydroxyazetidin-1-yl)ethanone?
The InChIKey is FBTIGDUFOZJGFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30FNO3/c28-23-7-3-17(4-8-23)16-1-5-20(6-2-16)27(13-25(31)29-14-24(30)15-29)21-9-18-10-22(27)12-19(11-21)26(18)32/h1-8,18-19,21-22,24,26,30,32H,9-15H2.
What are the key properties of 2-[2-[4-(4-fluorophenyl)phenyl]-6-hydroxy-2-adamantyl]-1-(3-hydroxyazetidin-1-yl)ethanone?
2-[2-[4-(4-fluorophenyl)phenyl]-6-hydroxy-2-adamantyl]-1-(3-hydroxyazetidin-1-yl)ethanone has a molecular weight of 435.54 g/mol, XLogP of 3.75, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-(4-fluorophenyl)phenyl]-6-hydroxy-2-adamantyl]-1-(3-hydroxyazetidin-1-yl)ethanone is sourced from PubChem (CID 131750120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).