5-fluoro-2-[4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-3-(4-fluorophenyl)-4-methyl-2H-chromen-6-ol

C28H26F3NO3 — CID 121409944

About 5-fluoro-2-[4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-3-(4-fluorophenyl)-4-methyl-2H-chromen-6-ol

5-fluoro-2-[4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-3-(4-fluorophenyl)-4-methyl-2H-chromen-6-ol (PubChem CID 121409944) has the molecular formula C28H26F3NO3 and a molecular weight of 481.51 g/mol. Its IUPAC name is 5-fluoro-2-[4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-3-(4-fluorophenyl)-4-methyl-2H-chromen-6-ol.

Molecular Properties

• Compound Name: 5-fluoro-2-[4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-3-(4-fluorophenyl)-4-methyl-2H-chromen-6-ol
• PubChem CID: 121409944
• Molecular Formula: C28H26F3NO3
• Molecular Weight: 481.51 g/mol
• Exact Mass: 481.19
• IUPAC Name: 5-fluoro-2-[4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-3-(4-fluorophenyl)-4-methyl-2H-chromen-6-ol
• SMILES: CC1=C(c2ccc(F)cc2)C(c2ccc(OCCN3CC(CF)C3)cc2)Oc2ccc(O)c(F)c21
• InChI: InChI=1S/C28H26F3NO3/c1-17-25(19-2-6-21(30)7-3-19)28(35-24-11-10-23(33)27(31)26(17)24)20-4-8-22(9-5-20)34-13-12-32-15-18(14-29)16-32/h2-11,18,28,33H,12-16H2,1H3
• InChIKey: QCDDZDYMAPYLQQ-UHFFFAOYSA-N
• XLogP: 6.01
• TPSA: 41.93 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	481.51
LogP ≤ 5	6.01
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-fluoro-2-[4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-3-(4-fluorophenyl)-4-methyl-2H-chromen-6-ol?

The IUPAC name of 5-fluoro-2-[4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-3-(4-fluorophenyl)-4-methyl-2H-chromen-6-ol (CID 121409944) is 5-fluoro-2-[4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-3-(4-fluorophenyl)-4-methyl-2H-chromen-6-ol.

What is the SMILES notation for 5-fluoro-2-[4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-3-(4-fluorophenyl)-4-methyl-2H-chromen-6-ol?

The canonical SMILES for 5-fluoro-2-[4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-3-(4-fluorophenyl)-4-methyl-2H-chromen-6-ol is CC1=C(c2ccc(F)cc2)C(c2ccc(OCCN3CC(CF)C3)cc2)Oc2ccc(O)c(F)c21.

What is the InChIKey of 5-fluoro-2-[4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-3-(4-fluorophenyl)-4-methyl-2H-chromen-6-ol?

The InChIKey is QCDDZDYMAPYLQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26F3NO3/c1-17-25(19-2-6-21(30)7-3-19)28(35-24-11-10-23(33)27(31)26(17)24)20-4-8-22(9-5-20)34-13-12-32-15-18(14-29)16-32/h2-11,18,28,33H,12-16H2,1H3.

What are the key properties of 5-fluoro-2-[4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-3-(4-fluorophenyl)-4-methyl-2H-chromen-6-ol?

5-fluoro-2-[4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-3-(4-fluorophenyl)-4-methyl-2H-chromen-6-ol has a molecular weight of 481.51 g/mol, XLogP of 6.01, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5-fluoro-2-[4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-3-(4-fluorophenyl)-4-methyl-2H-chromen-6-ol is sourced from PubChem (CID 121409944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).