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

C33H31BrFNO4 — CID 21083167

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

1-[4-[[4-(bromomethyl)phenyl]methoxy]phenyl]-3-[3-(4-fluorophenyl)-3-hydroxypropyl]-4-(4-methoxyphenyl)azetidin-2-one (PubChem CID 21083167) has the molecular formula C33H31BrFNO4 and a molecular weight of 604.52 g/mol. Its IUPAC name is 1-[4-[[4-(bromomethyl)phenyl]methoxy]phenyl]-3-[3-(4-fluorophenyl)-3-hydroxypropyl]-4-(4-methoxyphenyl)azetidin-2-one.

Molecular Properties

• Compound Name: 1-[4-[[4-(bromomethyl)phenyl]methoxy]phenyl]-3-[3-(4-fluorophenyl)-3-hydroxypropyl]-4-(4-methoxyphenyl)azetidin-2-one
• PubChem CID: 21083167
• Molecular Formula: C33H31BrFNO4
• Molecular Weight: 604.52 g/mol
• Exact Mass: 603.14
• IUPAC Name: 1-[4-[[4-(bromomethyl)phenyl]methoxy]phenyl]-3-[3-(4-fluorophenyl)-3-hydroxypropyl]-4-(4-methoxyphenyl)azetidin-2-one
• SMILES: COc1ccc(C2C(CCC(O)c3ccc(F)cc3)C(=O)N2c2ccc(OCc3ccc(CBr)cc3)cc2)cc1
• InChI: InChI=1S/C33H31BrFNO4/c1-39-28-14-8-25(9-15-28)32-30(18-19-31(37)24-6-10-26(35)11-7-24)33(38)36(32)27-12-16-29(17-13-27)40-21-23-4-2-22(20-34)3-5-23/h2-17,30-32,37H,18-21H2,1H3
• InChIKey: SCUYUVZFXMGTTE-UHFFFAOYSA-N
• XLogP: 7.53
• TPSA: 59.00 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	604.52
LogP ≤ 5	7.53
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 1-[4-[[4-(bromomethyl)phenyl]methoxy]phenyl]-3-[3-(4-fluorophenyl)-3-hydroxypropyl]-4-(4-methoxyphenyl)azetidin-2-one (CID 21083167) is 1-[4-[[4-(bromomethyl)phenyl]methoxy]phenyl]-3-[3-(4-fluorophenyl)-3-hydroxypropyl]-4-(4-methoxyphenyl)azetidin-2-one.

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

The canonical SMILES for 1-[4-[[4-(bromomethyl)phenyl]methoxy]phenyl]-3-[3-(4-fluorophenyl)-3-hydroxypropyl]-4-(4-methoxyphenyl)azetidin-2-one is COc1ccc(C2C(CCC(O)c3ccc(F)cc3)C(=O)N2c2ccc(OCc3ccc(CBr)cc3)cc2)cc1.

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

The InChIKey is SCUYUVZFXMGTTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H31BrFNO4/c1-39-28-14-8-25(9-15-28)32-30(18-19-31(37)24-6-10-26(35)11-7-24)33(38)36(32)27-12-16-29(17-13-27)40-21-23-4-2-22(20-34)3-5-23/h2-17,30-32,37H,18-21H2,1H3.

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

1-[4-[[4-(bromomethyl)phenyl]methoxy]phenyl]-3-[3-(4-fluorophenyl)-3-hydroxypropyl]-4-(4-methoxyphenyl)azetidin-2-one has a molecular weight of 604.52 g/mol, XLogP of 7.53, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[[4-(bromomethyl)phenyl]methoxy]phenyl]-3-[3-(4-fluorophenyl)-3-hydroxypropyl]-4-(4-methoxyphenyl)azetidin-2-one is sourced from PubChem (CID 21083167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).