4-[2-[4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-7-hydroxy-4-methyl-2H-chromen-3-yl]benzonitrile

C29H27FN2O3 — CID 86764356

About 4-[2-[4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-7-hydroxy-4-methyl-2H-chromen-3-yl]benzonitrile

4-[2-[4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-7-hydroxy-4-methyl-2H-chromen-3-yl]benzonitrile (PubChem CID 86764356) has the molecular formula C29H27FN2O3 and a molecular weight of 470.54 g/mol. Its IUPAC name is 4-[2-[4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-7-hydroxy-4-methyl-2H-chromen-3-yl]benzonitrile.

Molecular Properties

• Compound Name: 4-[2-[4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-7-hydroxy-4-methyl-2H-chromen-3-yl]benzonitrile
• PubChem CID: 86764356
• Molecular Formula: C29H27FN2O3
• Molecular Weight: 470.54 g/mol
• Exact Mass: 470.20
• IUPAC Name: 4-[2-[4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-7-hydroxy-4-methyl-2H-chromen-3-yl]benzonitrile
• SMILES: CC1=C(c2ccc(C#N)cc2)C(c2ccc(OCCN3CC(CF)C3)cc2)Oc2cc(O)ccc21
• InChI: InChI=1S/C29H27FN2O3/c1-19-26-11-8-24(33)14-27(26)35-29(28(19)22-4-2-20(16-31)3-5-22)23-6-9-25(10-7-23)34-13-12-32-17-21(15-30)18-32/h2-11,14,21,29,33H,12-13,15,17-18H2,1H3
• InChIKey: QFCOSTGFRVLXOF-UHFFFAOYSA-N
• XLogP: 5.61
• TPSA: 65.72 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	470.54
LogP ≤ 5	5.61
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[2-[4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-7-hydroxy-4-methyl-2H-chromen-3-yl]benzonitrile?

The IUPAC name of 4-[2-[4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-7-hydroxy-4-methyl-2H-chromen-3-yl]benzonitrile (CID 86764356) is 4-[2-[4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-7-hydroxy-4-methyl-2H-chromen-3-yl]benzonitrile.

What is the SMILES notation for 4-[2-[4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-7-hydroxy-4-methyl-2H-chromen-3-yl]benzonitrile?

The canonical SMILES for 4-[2-[4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-7-hydroxy-4-methyl-2H-chromen-3-yl]benzonitrile is CC1=C(c2ccc(C#N)cc2)C(c2ccc(OCCN3CC(CF)C3)cc2)Oc2cc(O)ccc21.

What is the InChIKey of 4-[2-[4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-7-hydroxy-4-methyl-2H-chromen-3-yl]benzonitrile?

The InChIKey is QFCOSTGFRVLXOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27FN2O3/c1-19-26-11-8-24(33)14-27(26)35-29(28(19)22-4-2-20(16-31)3-5-22)23-6-9-25(10-7-23)34-13-12-32-17-21(15-30)18-32/h2-11,14,21,29,33H,12-13,15,17-18H2,1H3.

What are the key properties of 4-[2-[4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-7-hydroxy-4-methyl-2H-chromen-3-yl]benzonitrile?

4-[2-[4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-7-hydroxy-4-methyl-2H-chromen-3-yl]benzonitrile has a molecular weight of 470.54 g/mol, XLogP of 5.61, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-7-hydroxy-4-methyl-2H-chromen-3-yl]benzonitrile is sourced from PubChem (CID 86764356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).