(4S)-4-[4-[[4-(bromomethyl)phenyl]methoxy]-2-hydroxyphenyl]-1-(4-fluorophenyl)-3-[3-(4-fluorophenyl)-3-hydroxypropyl]azetidin-2-one

C32H28BrF2NO4 — CID 143466365

About (4S)-4-[4-[[4-(bromomethyl)phenyl]methoxy]-2-hydroxyphenyl]-1-(4-fluorophenyl)-3-[3-(4-fluorophenyl)-3-hydroxypropyl]azetidin-2-one

(4S)-4-[4-[[4-(bromomethyl)phenyl]methoxy]-2-hydroxyphenyl]-1-(4-fluorophenyl)-3-[3-(4-fluorophenyl)-3-hydroxypropyl]azetidin-2-one (PubChem CID 143466365) has the molecular formula C32H28BrF2NO4 and a molecular weight of 608.48 g/mol. Its IUPAC name is (4S)-4-[4-[[4-(bromomethyl)phenyl]methoxy]-2-hydroxyphenyl]-1-(4-fluorophenyl)-3-[3-(4-fluorophenyl)-3-hydroxypropyl]azetidin-2-one.

Molecular Properties

• Compound Name: (4S)-4-[4-[[4-(bromomethyl)phenyl]methoxy]-2-hydroxyphenyl]-1-(4-fluorophenyl)-3-[3-(4-fluorophenyl)-3-hydroxypropyl]azetidin-2-one
• PubChem CID: 143466365
• Molecular Formula: C32H28BrF2NO4
• Molecular Weight: 608.48 g/mol
• Exact Mass: 607.12
• IUPAC Name: (4S)-4-[4-[[4-(bromomethyl)phenyl]methoxy]-2-hydroxyphenyl]-1-(4-fluorophenyl)-3-[3-(4-fluorophenyl)-3-hydroxypropyl]azetidin-2-one
• SMILES: O=C1C(CCC(O)c2ccc(F)cc2)[C@@H](c2ccc(OCc3ccc(CBr)cc3)cc2O)N1c1ccc(F)cc1
• InChI: InChI=1S/C32H28BrF2NO4/c33-18-20-1-3-21(4-2-20)19-40-26-13-14-27(30(38)17-26)31-28(15-16-29(37)22-5-7-23(34)8-6-22)32(39)36(31)25-11-9-24(35)10-12-25/h1-14,17,28-29,31,37-38H,15-16,18-19H2/t28?,29?,31-/m1/s1
• InChIKey: GVWCMDLNNJMTLU-KHYYVKOXSA-N
• XLogP: 7.36
• TPSA: 70.00 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	608.48
LogP ≤ 5	7.36
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (4S)-4-[4-[[4-(bromomethyl)phenyl]methoxy]-2-hydroxyphenyl]-1-(4-fluorophenyl)-3-[3-(4-fluorophenyl)-3-hydroxypropyl]azetidin-2-one (CID 143466365) is (4S)-4-[4-[[4-(bromomethyl)phenyl]methoxy]-2-hydroxyphenyl]-1-(4-fluorophenyl)-3-[3-(4-fluorophenyl)-3-hydroxypropyl]azetidin-2-one.

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

The canonical SMILES for (4S)-4-[4-[[4-(bromomethyl)phenyl]methoxy]-2-hydroxyphenyl]-1-(4-fluorophenyl)-3-[3-(4-fluorophenyl)-3-hydroxypropyl]azetidin-2-one is O=C1C(CCC(O)c2ccc(F)cc2)[C@@H](c2ccc(OCc3ccc(CBr)cc3)cc2O)N1c1ccc(F)cc1.

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

The InChIKey is GVWCMDLNNJMTLU-KHYYVKOXSA-N. The full InChI is InChI=1S/C32H28BrF2NO4/c33-18-20-1-3-21(4-2-20)19-40-26-13-14-27(30(38)17-26)31-28(15-16-29(37)22-5-7-23(34)8-6-22)32(39)36(31)25-11-9-24(35)10-12-25/h1-14,17,28-29,31,37-38H,15-16,18-19H2/t28?,29?,31-/m1/s1.

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

(4S)-4-[4-[[4-(bromomethyl)phenyl]methoxy]-2-hydroxyphenyl]-1-(4-fluorophenyl)-3-[3-(4-fluorophenyl)-3-hydroxypropyl]azetidin-2-one has a molecular weight of 608.48 g/mol, XLogP of 7.36, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-4-[4-[[4-(bromomethyl)phenyl]methoxy]-2-hydroxyphenyl]-1-(4-fluorophenyl)-3-[3-(4-fluorophenyl)-3-hydroxypropyl]azetidin-2-one is sourced from PubChem (CID 143466365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).