3-[3-(4-fluorophenyl)propyl]-1-(4-hydroxyphenyl)-4-[4-[[3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]methyl]phenyl]azetidin-2-one

C59H58FNO7 — CID 23572729

About 3-[3-(4-fluorophenyl)propyl]-1-(4-hydroxyphenyl)-4-[4-[[3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]methyl]phenyl]azetidin-2-one

3-[3-(4-fluorophenyl)propyl]-1-(4-hydroxyphenyl)-4-[4-[[3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]methyl]phenyl]azetidin-2-one (PubChem CID 23572729) has the molecular formula C59H58FNO7 and a molecular weight of 912.11 g/mol. Its IUPAC name is 3-[3-(4-fluorophenyl)propyl]-1-(4-hydroxyphenyl)-4-[4-[[3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]methyl]phenyl]azetidin-2-one.

Molecular Properties

• Compound Name: 3-[3-(4-fluorophenyl)propyl]-1-(4-hydroxyphenyl)-4-[4-[[3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]methyl]phenyl]azetidin-2-one
• PubChem CID: 23572729
• Molecular Formula: C59H58FNO7
• Molecular Weight: 912.11 g/mol
• Exact Mass: 911.42
• IUPAC Name: 3-[3-(4-fluorophenyl)propyl]-1-(4-hydroxyphenyl)-4-[4-[[3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]methyl]phenyl]azetidin-2-one
• SMILES: O=C1C(CCCc2ccc(F)cc2)C(c2ccc(CC3OC(COCc4ccccc4)C(OCc4ccccc4)C(OCc4ccccc4)C3OCc3ccccc3)cc2)N1c1ccc(O)cc1
• InChI: InChI=1S/C59H58FNO7/c60-49-30-26-42(27-31-49)22-13-23-52-55(61(59(52)63)50-32-34-51(62)35-33-50)48-28-24-43(25-29-48)36-53-56(65-38-45-16-7-2-8-17-45)58(67-40-47-20-11-4-12-21-47)57(66-39-46-18-9-3-10-19-46)54(68-53)41-64-37-44-14-5-1-6-15-44/h1-12,14-21,24-35,52-58,62H,13,22-23,36-41H2
• InChIKey: ZZXKILHFGSPGNT-UHFFFAOYSA-N
• XLogP: 11.54
• TPSA: 86.69 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 21
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	912.11
LogP ≤ 5	11.54
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-[3-(4-fluorophenyl)propyl]-1-(4-hydroxyphenyl)-4-[4-[[3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]methyl]phenyl]azetidin-2-one?

The IUPAC name of 3-[3-(4-fluorophenyl)propyl]-1-(4-hydroxyphenyl)-4-[4-[[3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]methyl]phenyl]azetidin-2-one (CID 23572729) is 3-[3-(4-fluorophenyl)propyl]-1-(4-hydroxyphenyl)-4-[4-[[3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]methyl]phenyl]azetidin-2-one.

What is the SMILES notation for 3-[3-(4-fluorophenyl)propyl]-1-(4-hydroxyphenyl)-4-[4-[[3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]methyl]phenyl]azetidin-2-one?

The canonical SMILES for 3-[3-(4-fluorophenyl)propyl]-1-(4-hydroxyphenyl)-4-[4-[[3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]methyl]phenyl]azetidin-2-one is O=C1C(CCCc2ccc(F)cc2)C(c2ccc(CC3OC(COCc4ccccc4)C(OCc4ccccc4)C(OCc4ccccc4)C3OCc3ccccc3)cc2)N1c1ccc(O)cc1.

What is the InChIKey of 3-[3-(4-fluorophenyl)propyl]-1-(4-hydroxyphenyl)-4-[4-[[3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]methyl]phenyl]azetidin-2-one?

The InChIKey is ZZXKILHFGSPGNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C59H58FNO7/c60-49-30-26-42(27-31-49)22-13-23-52-55(61(59(52)63)50-32-34-51(62)35-33-50)48-28-24-43(25-29-48)36-53-56(65-38-45-16-7-2-8-17-45)58(67-40-47-20-11-4-12-21-47)57(66-39-46-18-9-3-10-19-46)54(68-53)41-64-37-44-14-5-1-6-15-44/h1-12,14-21,24-35,52-58,62H,13,22-23,36-41H2.

What are the key properties of 3-[3-(4-fluorophenyl)propyl]-1-(4-hydroxyphenyl)-4-[4-[[3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]methyl]phenyl]azetidin-2-one?

3-[3-(4-fluorophenyl)propyl]-1-(4-hydroxyphenyl)-4-[4-[[3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]methyl]phenyl]azetidin-2-one has a molecular weight of 912.11 g/mol, XLogP of 11.54, 21 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-(4-fluorophenyl)propyl]-1-(4-hydroxyphenyl)-4-[4-[[3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]methyl]phenyl]azetidin-2-one is sourced from PubChem (CID 23572729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).