[3-[4-[3-[3-(4-fluorophenyl)-3-hydroxypropyl]-4-oxo-1-phenylazetidin-2-yl]-3-hydroxyphenyl]phenyl]phosphonic acid

C30H27FNO6P — CID 72783345

About [3-[4-[3-[3-(4-fluorophenyl)-3-hydroxypropyl]-4-oxo-1-phenylazetidin-2-yl]-3-hydroxyphenyl]phenyl]phosphonic acid

[3-[4-[3-[3-(4-fluorophenyl)-3-hydroxypropyl]-4-oxo-1-phenylazetidin-2-yl]-3-hydroxyphenyl]phenyl]phosphonic acid (PubChem CID 72783345) has the molecular formula C30H27FNO6P and a molecular weight of 547.52 g/mol. Its IUPAC name is [3-[4-[3-[3-(4-fluorophenyl)-3-hydroxypropyl]-4-oxo-1-phenylazetidin-2-yl]-3-hydroxyphenyl]phenyl]phosphonic acid.

Molecular Properties

• Compound Name: [3-[4-[3-[3-(4-fluorophenyl)-3-hydroxypropyl]-4-oxo-1-phenylazetidin-2-yl]-3-hydroxyphenyl]phenyl]phosphonic acid
• PubChem CID: 72783345
• Molecular Formula: C30H27FNO6P
• Molecular Weight: 547.52 g/mol
• Exact Mass: 547.16
• IUPAC Name: [3-[4-[3-[3-(4-fluorophenyl)-3-hydroxypropyl]-4-oxo-1-phenylazetidin-2-yl]-3-hydroxyphenyl]phenyl]phosphonic acid
• SMILES: O=C1C(CCC(O)c2ccc(F)cc2)C(c2ccc(-c3cccc(P(=O)(O)O)c3)cc2O)N1c1ccccc1
• InChI: InChI=1S/C30H27FNO6P/c31-22-12-9-19(10-13-22)27(33)16-15-26-29(32(30(26)35)23-6-2-1-3-7-23)25-14-11-21(18-28(25)34)20-5-4-8-24(17-20)39(36,37)38/h1-14,17-18,26-27,29,33-34H,15-16H2,(H2,36,37,38)
• InChIKey: FBCJALRTDMIKNN-UHFFFAOYSA-N
• XLogP: 5.22
• TPSA: 118.30 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	547.52
LogP ≤ 5	5.22
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [3-[4-[3-[3-(4-fluorophenyl)-3-hydroxypropyl]-4-oxo-1-phenylazetidin-2-yl]-3-hydroxyphenyl]phenyl]phosphonic acid?

The IUPAC name of [3-[4-[3-[3-(4-fluorophenyl)-3-hydroxypropyl]-4-oxo-1-phenylazetidin-2-yl]-3-hydroxyphenyl]phenyl]phosphonic acid (CID 72783345) is [3-[4-[3-[3-(4-fluorophenyl)-3-hydroxypropyl]-4-oxo-1-phenylazetidin-2-yl]-3-hydroxyphenyl]phenyl]phosphonic acid.

What is the SMILES notation for [3-[4-[3-[3-(4-fluorophenyl)-3-hydroxypropyl]-4-oxo-1-phenylazetidin-2-yl]-3-hydroxyphenyl]phenyl]phosphonic acid?

The canonical SMILES for [3-[4-[3-[3-(4-fluorophenyl)-3-hydroxypropyl]-4-oxo-1-phenylazetidin-2-yl]-3-hydroxyphenyl]phenyl]phosphonic acid is O=C1C(CCC(O)c2ccc(F)cc2)C(c2ccc(-c3cccc(P(=O)(O)O)c3)cc2O)N1c1ccccc1.

What is the InChIKey of [3-[4-[3-[3-(4-fluorophenyl)-3-hydroxypropyl]-4-oxo-1-phenylazetidin-2-yl]-3-hydroxyphenyl]phenyl]phosphonic acid?

The InChIKey is FBCJALRTDMIKNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27FNO6P/c31-22-12-9-19(10-13-22)27(33)16-15-26-29(32(30(26)35)23-6-2-1-3-7-23)25-14-11-21(18-28(25)34)20-5-4-8-24(17-20)39(36,37)38/h1-14,17-18,26-27,29,33-34H,15-16H2,(H2,36,37,38).

What are the key properties of [3-[4-[3-[3-(4-fluorophenyl)-3-hydroxypropyl]-4-oxo-1-phenylazetidin-2-yl]-3-hydroxyphenyl]phenyl]phosphonic acid?

[3-[4-[3-[3-(4-fluorophenyl)-3-hydroxypropyl]-4-oxo-1-phenylazetidin-2-yl]-3-hydroxyphenyl]phenyl]phosphonic acid has a molecular weight of 547.52 g/mol, XLogP of 5.22, 8 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[4-[3-[3-(4-fluorophenyl)-3-hydroxypropyl]-4-oxo-1-phenylazetidin-2-yl]-3-hydroxyphenyl]phenyl]phosphonic acid is sourced from PubChem (CID 72783345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).