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

C37H33FNO6P — CID 69188276

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

[4-[4-[(2R,3R)-3-[3-(4-fluorophenyl)-3-hydroxypropyl]-4-oxo-1-phenylazetidin-2-yl]-3-phenylmethoxyphenyl]phenyl]phosphonic acid (PubChem CID 69188276) has the molecular formula C37H33FNO6P and a molecular weight of 637.64 g/mol. Its IUPAC name is [4-[4-[(2R,3R)-3-[3-(4-fluorophenyl)-3-hydroxypropyl]-4-oxo-1-phenylazetidin-2-yl]-3-phenylmethoxyphenyl]phenyl]phosphonic acid.

Molecular Properties

• Compound Name: [4-[4-[(2R,3R)-3-[3-(4-fluorophenyl)-3-hydroxypropyl]-4-oxo-1-phenylazetidin-2-yl]-3-phenylmethoxyphenyl]phenyl]phosphonic acid
• PubChem CID: 69188276
• Molecular Formula: C37H33FNO6P
• Molecular Weight: 637.64 g/mol
• Exact Mass: 637.20
• IUPAC Name: [4-[4-[(2R,3R)-3-[3-(4-fluorophenyl)-3-hydroxypropyl]-4-oxo-1-phenylazetidin-2-yl]-3-phenylmethoxyphenyl]phenyl]phosphonic acid
• SMILES: O=C1[C@H](CCC(O)c2ccc(F)cc2)[C@H](c2ccc(-c3ccc(P(=O)(O)O)cc3)cc2OCc2ccccc2)N1c1ccccc1
• InChI: InChI=1S/C37H33FNO6P/c38-29-16-11-27(12-17-29)34(40)22-21-33-36(39(37(33)41)30-9-5-2-6-10-30)32-20-15-28(26-13-18-31(19-14-26)46(42,43)44)23-35(32)45-24-25-7-3-1-4-8-25/h1-20,23,33-34,36,40H,21-22,24H2,(H2,42,43,44)/t33-,34?,36+/m1/s1
• InChIKey: PGOLYSIEPDILTP-SGPJZFBUSA-N
• XLogP: 7.09
• TPSA: 107.30 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	637.64
LogP ≤ 5	7.09
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of [4-[4-[(2R,3R)-3-[3-(4-fluorophenyl)-3-hydroxypropyl]-4-oxo-1-phenylazetidin-2-yl]-3-phenylmethoxyphenyl]phenyl]phosphonic acid (CID 69188276) is [4-[4-[(2R,3R)-3-[3-(4-fluorophenyl)-3-hydroxypropyl]-4-oxo-1-phenylazetidin-2-yl]-3-phenylmethoxyphenyl]phenyl]phosphonic acid.

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

The canonical SMILES for [4-[4-[(2R,3R)-3-[3-(4-fluorophenyl)-3-hydroxypropyl]-4-oxo-1-phenylazetidin-2-yl]-3-phenylmethoxyphenyl]phenyl]phosphonic acid is O=C1[C@H](CCC(O)c2ccc(F)cc2)[C@H](c2ccc(-c3ccc(P(=O)(O)O)cc3)cc2OCc2ccccc2)N1c1ccccc1.

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

The InChIKey is PGOLYSIEPDILTP-SGPJZFBUSA-N. The full InChI is InChI=1S/C37H33FNO6P/c38-29-16-11-27(12-17-29)34(40)22-21-33-36(39(37(33)41)30-9-5-2-6-10-30)32-20-15-28(26-13-18-31(19-14-26)46(42,43)44)23-35(32)45-24-25-7-3-1-4-8-25/h1-20,23,33-34,36,40H,21-22,24H2,(H2,42,43,44)/t33-,34?,36+/m1/s1.

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

[4-[4-[(2R,3R)-3-[3-(4-fluorophenyl)-3-hydroxypropyl]-4-oxo-1-phenylazetidin-2-yl]-3-phenylmethoxyphenyl]phenyl]phosphonic acid has a molecular weight of 637.64 g/mol, XLogP of 7.09, 11 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[4-[(2R,3R)-3-[3-(4-fluorophenyl)-3-hydroxypropyl]-4-oxo-1-phenylazetidin-2-yl]-3-phenylmethoxyphenyl]phenyl]phosphonic acid is sourced from PubChem (CID 69188276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).