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

C28H28FNO3 — CID 71609797

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

2-[4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-4-methyl-3-phenyl-2H-chromen-6-ol (PubChem CID 71609797) has the molecular formula C28H28FNO3 and a molecular weight of 445.53 g/mol. Its IUPAC name is 2-[4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-4-methyl-3-phenyl-2H-chromen-6-ol.

Molecular Properties

• Compound Name: 2-[4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-4-methyl-3-phenyl-2H-chromen-6-ol
• PubChem CID: 71609797
• Molecular Formula: C28H28FNO3
• Molecular Weight: 445.53 g/mol
• Exact Mass: 445.21
• IUPAC Name: 2-[4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-4-methyl-3-phenyl-2H-chromen-6-ol
• SMILES: CC1=C(c2ccccc2)C(c2ccc(OCCN3CC(CF)C3)cc2)Oc2ccc(O)cc21
• InChI: InChI=1S/C28H28FNO3/c1-19-25-15-23(31)9-12-26(25)33-28(27(19)21-5-3-2-4-6-21)22-7-10-24(11-8-22)32-14-13-30-17-20(16-29)18-30/h2-12,15,20,28,31H,13-14,16-18H2,1H3
• InChIKey: AIGNOLUKLAUCMM-UHFFFAOYSA-N
• XLogP: 5.74
• TPSA: 41.93 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	445.53
LogP ≤ 5	5.74
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 2-[4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-4-methyl-3-phenyl-2H-chromen-6-ol?

The IUPAC name of 2-[4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-4-methyl-3-phenyl-2H-chromen-6-ol (CID 71609797) is 2-[4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-4-methyl-3-phenyl-2H-chromen-6-ol.

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

The canonical SMILES for 2-[4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-4-methyl-3-phenyl-2H-chromen-6-ol is CC1=C(c2ccccc2)C(c2ccc(OCCN3CC(CF)C3)cc2)Oc2ccc(O)cc21.

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

The InChIKey is AIGNOLUKLAUCMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28FNO3/c1-19-25-15-23(31)9-12-26(25)33-28(27(19)21-5-3-2-4-6-21)22-7-10-24(11-8-22)32-14-13-30-17-20(16-29)18-30/h2-12,15,20,28,31H,13-14,16-18H2,1H3.

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

2-[4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-4-methyl-3-phenyl-2H-chromen-6-ol has a molecular weight of 445.53 g/mol, XLogP of 5.74, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-4-methyl-3-phenyl-2H-chromen-6-ol is sourced from PubChem (CID 71609797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).