fluoro 4-[3-[4-[4-[[2-(4-bromophenyl)-6-phenylmethoxy-1-benzothiophen-3-yl]oxy]phenoxy]piperidin-1-yl]azetidin-1-yl]-2-formylbenzoate

C43H36BrFN2O6S — CID 142407960

About fluoro 4-[3-[4-[4-[[2-(4-bromophenyl)-6-phenylmethoxy-1-benzothiophen-3-yl]oxy]phenoxy]piperidin-1-yl]azetidin-1-yl]-2-formylbenzoate

fluoro 4-[3-[4-[4-[[2-(4-bromophenyl)-6-phenylmethoxy-1-benzothiophen-3-yl]oxy]phenoxy]piperidin-1-yl]azetidin-1-yl]-2-formylbenzoate (PubChem CID 142407960) has the molecular formula C43H36BrFN2O6S and a molecular weight of 807.74 g/mol. Its IUPAC name is fluoro 4-[3-[4-[4-[[2-(4-bromophenyl)-6-phenylmethoxy-1-benzothiophen-3-yl]oxy]phenoxy]piperidin-1-yl]azetidin-1-yl]-2-formylbenzoate.

Molecular Properties

• Compound Name: fluoro 4-[3-[4-[4-[[2-(4-bromophenyl)-6-phenylmethoxy-1-benzothiophen-3-yl]oxy]phenoxy]piperidin-1-yl]azetidin-1-yl]-2-formylbenzoate
• PubChem CID: 142407960
• Molecular Formula: C43H36BrFN2O6S
• Molecular Weight: 807.74 g/mol
• Exact Mass: 806.15
• IUPAC Name: fluoro 4-[3-[4-[4-[[2-(4-bromophenyl)-6-phenylmethoxy-1-benzothiophen-3-yl]oxy]phenoxy]piperidin-1-yl]azetidin-1-yl]-2-formylbenzoate
• SMILES: O=Cc1cc(N2CC(N3CCC(Oc4ccc(Oc5c(-c6ccc(Br)cc6)sc6cc(OCc7ccccc7)ccc56)cc4)CC3)C2)ccc1C(=O)OF
• InChI: InChI=1S/C43H36BrFN2O6S/c44-31-8-6-29(7-9-31)42-41(39-17-15-37(23-40(39)54-42)50-27-28-4-2-1-3-5-28)52-35-13-11-34(12-14-35)51-36-18-20-46(21-19-36)33-24-47(25-33)32-10-16-38(43(49)53-45)30(22-32)26-48/h1-17,22-23,26,33,36H,18-21,24-25,27H2
• InChIKey: ZXOHMCFOISMUFU-UHFFFAOYSA-N
• XLogP: 10.29
• TPSA: 77.54 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	807.74
LogP ≤ 5	10.29
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of fluoro 4-[3-[4-[4-[[2-(4-bromophenyl)-6-phenylmethoxy-1-benzothiophen-3-yl]oxy]phenoxy]piperidin-1-yl]azetidin-1-yl]-2-formylbenzoate?

The IUPAC name of fluoro 4-[3-[4-[4-[[2-(4-bromophenyl)-6-phenylmethoxy-1-benzothiophen-3-yl]oxy]phenoxy]piperidin-1-yl]azetidin-1-yl]-2-formylbenzoate (CID 142407960) is fluoro 4-[3-[4-[4-[[2-(4-bromophenyl)-6-phenylmethoxy-1-benzothiophen-3-yl]oxy]phenoxy]piperidin-1-yl]azetidin-1-yl]-2-formylbenzoate.

What is the SMILES notation for fluoro 4-[3-[4-[4-[[2-(4-bromophenyl)-6-phenylmethoxy-1-benzothiophen-3-yl]oxy]phenoxy]piperidin-1-yl]azetidin-1-yl]-2-formylbenzoate?

The canonical SMILES for fluoro 4-[3-[4-[4-[[2-(4-bromophenyl)-6-phenylmethoxy-1-benzothiophen-3-yl]oxy]phenoxy]piperidin-1-yl]azetidin-1-yl]-2-formylbenzoate is O=Cc1cc(N2CC(N3CCC(Oc4ccc(Oc5c(-c6ccc(Br)cc6)sc6cc(OCc7ccccc7)ccc56)cc4)CC3)C2)ccc1C(=O)OF.

What is the InChIKey of fluoro 4-[3-[4-[4-[[2-(4-bromophenyl)-6-phenylmethoxy-1-benzothiophen-3-yl]oxy]phenoxy]piperidin-1-yl]azetidin-1-yl]-2-formylbenzoate?

The InChIKey is ZXOHMCFOISMUFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H36BrFN2O6S/c44-31-8-6-29(7-9-31)42-41(39-17-15-37(23-40(39)54-42)50-27-28-4-2-1-3-5-28)52-35-13-11-34(12-14-35)51-36-18-20-46(21-19-36)33-24-47(25-33)32-10-16-38(43(49)53-45)30(22-32)26-48/h1-17,22-23,26,33,36H,18-21,24-25,27H2.

What are the key properties of fluoro 4-[3-[4-[4-[[2-(4-bromophenyl)-6-phenylmethoxy-1-benzothiophen-3-yl]oxy]phenoxy]piperidin-1-yl]azetidin-1-yl]-2-formylbenzoate?

fluoro 4-[3-[4-[4-[[2-(4-bromophenyl)-6-phenylmethoxy-1-benzothiophen-3-yl]oxy]phenoxy]piperidin-1-yl]azetidin-1-yl]-2-formylbenzoate has a molecular weight of 807.74 g/mol, XLogP of 10.29, 12 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for fluoro 4-[3-[4-[4-[[2-(4-bromophenyl)-6-phenylmethoxy-1-benzothiophen-3-yl]oxy]phenoxy]piperidin-1-yl]azetidin-1-yl]-2-formylbenzoate is sourced from PubChem (CID 142407960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).