2-[4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-3-(3-fluorophenyl)-4-methyl-2H-chromen-8-ol

C28H27F2NO3 — CID 121410021

About 2-[4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-3-(3-fluorophenyl)-4-methyl-2H-chromen-8-ol

2-[4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-3-(3-fluorophenyl)-4-methyl-2H-chromen-8-ol (PubChem CID 121410021) has the molecular formula C28H27F2NO3 and a molecular weight of 463.52 g/mol. Its IUPAC name is 2-[4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-3-(3-fluorophenyl)-4-methyl-2H-chromen-8-ol.

Molecular Properties

• Compound Name: 2-[4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-3-(3-fluorophenyl)-4-methyl-2H-chromen-8-ol
• PubChem CID: 121410021
• Molecular Formula: C28H27F2NO3
• Molecular Weight: 463.52 g/mol
• Exact Mass: 463.20
• IUPAC Name: 2-[4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-3-(3-fluorophenyl)-4-methyl-2H-chromen-8-ol
• SMILES: CC1=C(c2cccc(F)c2)C(c2ccc(OCCN3CC(CF)C3)cc2)Oc2c(O)cccc21
• InChI: InChI=1S/C28H27F2NO3/c1-18-24-6-3-7-25(32)28(24)34-27(26(18)21-4-2-5-22(30)14-21)20-8-10-23(11-9-20)33-13-12-31-16-19(15-29)17-31/h2-11,14,19,27,32H,12-13,15-17H2,1H3
• InChIKey: AINNXWFNTVIRJE-UHFFFAOYSA-N
• XLogP: 5.88
• TPSA: 41.93 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	463.52
LogP ≤ 5	5.88
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]-3-(3-fluorophenyl)-4-methyl-2H-chromen-8-ol?

The IUPAC name of 2-[4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-3-(3-fluorophenyl)-4-methyl-2H-chromen-8-ol (CID 121410021) is 2-[4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-3-(3-fluorophenyl)-4-methyl-2H-chromen-8-ol.

What is the SMILES notation for 2-[4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-3-(3-fluorophenyl)-4-methyl-2H-chromen-8-ol?

The canonical SMILES for 2-[4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-3-(3-fluorophenyl)-4-methyl-2H-chromen-8-ol is CC1=C(c2cccc(F)c2)C(c2ccc(OCCN3CC(CF)C3)cc2)Oc2c(O)cccc21.

What is the InChIKey of 2-[4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-3-(3-fluorophenyl)-4-methyl-2H-chromen-8-ol?

The InChIKey is AINNXWFNTVIRJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27F2NO3/c1-18-24-6-3-7-25(32)28(24)34-27(26(18)21-4-2-5-22(30)14-21)20-8-10-23(11-9-20)33-13-12-31-16-19(15-29)17-31/h2-11,14,19,27,32H,12-13,15-17H2,1H3.

What are the key properties of 2-[4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-3-(3-fluorophenyl)-4-methyl-2H-chromen-8-ol?

2-[4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-3-(3-fluorophenyl)-4-methyl-2H-chromen-8-ol has a molecular weight of 463.52 g/mol, XLogP of 5.88, 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]-3-(3-fluorophenyl)-4-methyl-2H-chromen-8-ol is sourced from PubChem (CID 121410021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).