1-(4-fluorophenyl)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-4-(4-phenylmethoxyphenyl)azetidin-2-one

C31H27F2NO3 — CID 58827441

About 1-(4-fluorophenyl)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-4-(4-phenylmethoxyphenyl)azetidin-2-one

1-(4-fluorophenyl)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-4-(4-phenylmethoxyphenyl)azetidin-2-one (PubChem CID 58827441) has the molecular formula C31H27F2NO3 and a molecular weight of 499.56 g/mol. Its IUPAC name is 1-(4-fluorophenyl)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-4-(4-phenylmethoxyphenyl)azetidin-2-one.

Molecular Properties

• Compound Name: 1-(4-fluorophenyl)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-4-(4-phenylmethoxyphenyl)azetidin-2-one
• PubChem CID: 58827441
• Molecular Formula: C31H27F2NO3
• Molecular Weight: 499.56 g/mol
• Exact Mass: 499.20
• IUPAC Name: 1-(4-fluorophenyl)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-4-(4-phenylmethoxyphenyl)azetidin-2-one
• SMILES: O=C1C(CC[C@H](O)c2ccc(F)cc2)C(c2ccc(OCc3ccccc3)cc2)N1c1ccc(F)cc1
• InChI: InChI=1S/C31H27F2NO3/c32-24-10-6-22(7-11-24)29(35)19-18-28-30(34(31(28)36)26-14-12-25(33)13-15-26)23-8-16-27(17-9-23)37-20-21-4-2-1-3-5-21/h1-17,28-30,35H,18-20H2/t28?,29-,30?/m0/s1
• InChIKey: KEYVFYMGVLFXQK-GBYJYRDPSA-N
• XLogP: 6.76
• TPSA: 49.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	499.56
LogP ≤ 5	6.76
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 1-(4-fluorophenyl)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-4-(4-phenylmethoxyphenyl)azetidin-2-one?

The IUPAC name of 1-(4-fluorophenyl)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-4-(4-phenylmethoxyphenyl)azetidin-2-one (CID 58827441) is 1-(4-fluorophenyl)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-4-(4-phenylmethoxyphenyl)azetidin-2-one.

What is the SMILES notation for 1-(4-fluorophenyl)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-4-(4-phenylmethoxyphenyl)azetidin-2-one?

The canonical SMILES for 1-(4-fluorophenyl)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-4-(4-phenylmethoxyphenyl)azetidin-2-one is O=C1C(CC[C@H](O)c2ccc(F)cc2)C(c2ccc(OCc3ccccc3)cc2)N1c1ccc(F)cc1.

What is the InChIKey of 1-(4-fluorophenyl)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-4-(4-phenylmethoxyphenyl)azetidin-2-one?

The InChIKey is KEYVFYMGVLFXQK-GBYJYRDPSA-N. The full InChI is InChI=1S/C31H27F2NO3/c32-24-10-6-22(7-11-24)29(35)19-18-28-30(34(31(28)36)26-14-12-25(33)13-15-26)23-8-16-27(17-9-23)37-20-21-4-2-1-3-5-21/h1-17,28-30,35H,18-20H2/t28?,29-,30?/m0/s1.

What are the key properties of 1-(4-fluorophenyl)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-4-(4-phenylmethoxyphenyl)azetidin-2-one?

1-(4-fluorophenyl)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-4-(4-phenylmethoxyphenyl)azetidin-2-one has a molecular weight of 499.56 g/mol, XLogP of 6.76, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(4-fluorophenyl)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-4-(4-phenylmethoxyphenyl)azetidin-2-one is sourced from PubChem (CID 58827441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).