[3,4-difluoro-2-[(2-fluoro-4-iodophenyl)methyl]phenyl]-[3-hydroxy-3-(4-methoxy-3-methylbutyl)azetidin-1-yl]methanone

C23H25F3INO3 — CID 58222300

About [3,4-difluoro-2-[(2-fluoro-4-iodophenyl)methyl]phenyl]-[3-hydroxy-3-(4-methoxy-3-methylbutyl)azetidin-1-yl]methanone

[3,4-difluoro-2-[(2-fluoro-4-iodophenyl)methyl]phenyl]-[3-hydroxy-3-(4-methoxy-3-methylbutyl)azetidin-1-yl]methanone (PubChem CID 58222300) has the molecular formula C23H25F3INO3 and a molecular weight of 547.36 g/mol. Its IUPAC name is [3,4-difluoro-2-[(2-fluoro-4-iodophenyl)methyl]phenyl]-[3-hydroxy-3-(4-methoxy-3-methylbutyl)azetidin-1-yl]methanone.

Molecular Properties

• Compound Name: [3,4-difluoro-2-[(2-fluoro-4-iodophenyl)methyl]phenyl]-[3-hydroxy-3-(4-methoxy-3-methylbutyl)azetidin-1-yl]methanone
• PubChem CID: 58222300
• Molecular Formula: C23H25F3INO3
• Molecular Weight: 547.36 g/mol
• Exact Mass: 547.08
• IUPAC Name: [3,4-difluoro-2-[(2-fluoro-4-iodophenyl)methyl]phenyl]-[3-hydroxy-3-(4-methoxy-3-methylbutyl)azetidin-1-yl]methanone
• SMILES: COCC(C)CCC1(O)CN(C(=O)c2ccc(F)c(F)c2Cc2ccc(I)cc2F)C1
• InChI: InChI=1S/C23H25F3INO3/c1-14(11-31-2)7-8-23(30)12-28(13-23)22(29)17-5-6-19(24)21(26)18(17)9-15-3-4-16(27)10-20(15)25/h3-6,10,14,30H,7-9,11-13H2,1-2H3
• InChIKey: SCBKKGAFTAARKV-UHFFFAOYSA-N
• XLogP: 4.55
• TPSA: 49.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	547.36
LogP ≤ 5	4.55
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [3,4-difluoro-2-[(2-fluoro-4-iodophenyl)methyl]phenyl]-[3-hydroxy-3-(4-methoxy-3-methylbutyl)azetidin-1-yl]methanone?

The IUPAC name of [3,4-difluoro-2-[(2-fluoro-4-iodophenyl)methyl]phenyl]-[3-hydroxy-3-(4-methoxy-3-methylbutyl)azetidin-1-yl]methanone (CID 58222300) is [3,4-difluoro-2-[(2-fluoro-4-iodophenyl)methyl]phenyl]-[3-hydroxy-3-(4-methoxy-3-methylbutyl)azetidin-1-yl]methanone.

What is the SMILES notation for [3,4-difluoro-2-[(2-fluoro-4-iodophenyl)methyl]phenyl]-[3-hydroxy-3-(4-methoxy-3-methylbutyl)azetidin-1-yl]methanone?

The canonical SMILES for [3,4-difluoro-2-[(2-fluoro-4-iodophenyl)methyl]phenyl]-[3-hydroxy-3-(4-methoxy-3-methylbutyl)azetidin-1-yl]methanone is COCC(C)CCC1(O)CN(C(=O)c2ccc(F)c(F)c2Cc2ccc(I)cc2F)C1.

What is the InChIKey of [3,4-difluoro-2-[(2-fluoro-4-iodophenyl)methyl]phenyl]-[3-hydroxy-3-(4-methoxy-3-methylbutyl)azetidin-1-yl]methanone?

The InChIKey is SCBKKGAFTAARKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25F3INO3/c1-14(11-31-2)7-8-23(30)12-28(13-23)22(29)17-5-6-19(24)21(26)18(17)9-15-3-4-16(27)10-20(15)25/h3-6,10,14,30H,7-9,11-13H2,1-2H3.

What are the key properties of [3,4-difluoro-2-[(2-fluoro-4-iodophenyl)methyl]phenyl]-[3-hydroxy-3-(4-methoxy-3-methylbutyl)azetidin-1-yl]methanone?

[3,4-difluoro-2-[(2-fluoro-4-iodophenyl)methyl]phenyl]-[3-hydroxy-3-(4-methoxy-3-methylbutyl)azetidin-1-yl]methanone has a molecular weight of 547.36 g/mol, XLogP of 4.55, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for [3,4-difluoro-2-[(2-fluoro-4-iodophenyl)methyl]phenyl]-[3-hydroxy-3-(4-methoxy-3-methylbutyl)azetidin-1-yl]methanone is sourced from PubChem (CID 58222300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).