2-[3-[4-[2-(4-fluorophenyl)oxazetidin-3-yl]phenyl]propyl]-6-(hydroxymethyl)oxan-4-ol;1-(4-fluorophenyl)propan-1-ol

C32H39F2NO5 — CID 142163541

About 2-[3-[4-[2-(4-fluorophenyl)oxazetidin-3-yl]phenyl]propyl]-6-(hydroxymethyl)oxan-4-ol;1-(4-fluorophenyl)propan-1-ol

2-[3-[4-[2-(4-fluorophenyl)oxazetidin-3-yl]phenyl]propyl]-6-(hydroxymethyl)oxan-4-ol;1-(4-fluorophenyl)propan-1-ol (PubChem CID 142163541) has the molecular formula C32H39F2NO5 and a molecular weight of 555.66 g/mol. Its IUPAC name is 2-[3-[4-[2-(4-fluorophenyl)oxazetidin-3-yl]phenyl]propyl]-6-(hydroxymethyl)oxan-4-ol;1-(4-fluorophenyl)propan-1-ol.

Molecular Properties

• Compound Name: 2-[3-[4-[2-(4-fluorophenyl)oxazetidin-3-yl]phenyl]propyl]-6-(hydroxymethyl)oxan-4-ol;1-(4-fluorophenyl)propan-1-ol
• PubChem CID: 142163541
• Molecular Formula: C32H39F2NO5
• Molecular Weight: 555.66 g/mol
• Exact Mass: 555.28
• IUPAC Name: 2-[3-[4-[2-(4-fluorophenyl)oxazetidin-3-yl]phenyl]propyl]-6-(hydroxymethyl)oxan-4-ol;1-(4-fluorophenyl)propan-1-ol
• SMILES: CCC(O)c1ccc(F)cc1.OCC1CC(O)CC(CCCc2ccc(C3CON3c3ccc(F)cc3)cc2)O1
• InChI: InChI=1S/C23H28FNO4.C9H11FO/c24-18-8-10-19(11-9-18)25-23(15-28-25)17-6-4-16(5-7-17)2-1-3-21-12-20(27)13-22(14-26)29-21;1-2-9(11)7-3-5-8(10)6-4-7/h4-11,20-23,26-27H,1-3,12-15H2;3-6,9,11H,2H2,1H3
• InChIKey: YBEZQBFIILNZBB-UHFFFAOYSA-N
• XLogP: 5.81
• TPSA: 82.39 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	555.66
LogP ≤ 5	5.81
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[3-[4-[2-(4-fluorophenyl)oxazetidin-3-yl]phenyl]propyl]-6-(hydroxymethyl)oxan-4-ol;1-(4-fluorophenyl)propan-1-ol?

The IUPAC name of 2-[3-[4-[2-(4-fluorophenyl)oxazetidin-3-yl]phenyl]propyl]-6-(hydroxymethyl)oxan-4-ol;1-(4-fluorophenyl)propan-1-ol (CID 142163541) is 2-[3-[4-[2-(4-fluorophenyl)oxazetidin-3-yl]phenyl]propyl]-6-(hydroxymethyl)oxan-4-ol;1-(4-fluorophenyl)propan-1-ol.

What is the SMILES notation for 2-[3-[4-[2-(4-fluorophenyl)oxazetidin-3-yl]phenyl]propyl]-6-(hydroxymethyl)oxan-4-ol;1-(4-fluorophenyl)propan-1-ol?

The canonical SMILES for 2-[3-[4-[2-(4-fluorophenyl)oxazetidin-3-yl]phenyl]propyl]-6-(hydroxymethyl)oxan-4-ol;1-(4-fluorophenyl)propan-1-ol is CCC(O)c1ccc(F)cc1.OCC1CC(O)CC(CCCc2ccc(C3CON3c3ccc(F)cc3)cc2)O1.

What is the InChIKey of 2-[3-[4-[2-(4-fluorophenyl)oxazetidin-3-yl]phenyl]propyl]-6-(hydroxymethyl)oxan-4-ol;1-(4-fluorophenyl)propan-1-ol?

The InChIKey is YBEZQBFIILNZBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28FNO4.C9H11FO/c24-18-8-10-19(11-9-18)25-23(15-28-25)17-6-4-16(5-7-17)2-1-3-21-12-20(27)13-22(14-26)29-21;1-2-9(11)7-3-5-8(10)6-4-7/h4-11,20-23,26-27H,1-3,12-15H2;3-6,9,11H,2H2,1H3.

What are the key properties of 2-[3-[4-[2-(4-fluorophenyl)oxazetidin-3-yl]phenyl]propyl]-6-(hydroxymethyl)oxan-4-ol;1-(4-fluorophenyl)propan-1-ol?

2-[3-[4-[2-(4-fluorophenyl)oxazetidin-3-yl]phenyl]propyl]-6-(hydroxymethyl)oxan-4-ol;1-(4-fluorophenyl)propan-1-ol has a molecular weight of 555.66 g/mol, XLogP of 5.81, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[4-[2-(4-fluorophenyl)oxazetidin-3-yl]phenyl]propyl]-6-(hydroxymethyl)oxan-4-ol;1-(4-fluorophenyl)propan-1-ol is sourced from PubChem (CID 142163541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).