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

C28H28FNO4 — CID 121409965

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

(2S)-2-[4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-3-(3-hydroxyphenyl)-4-methyl-2H-chromen-8-ol (PubChem CID 121409965) has the molecular formula C28H28FNO4 and a molecular weight of 461.53 g/mol. Its IUPAC name is (2S)-2-[4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-3-(3-hydroxyphenyl)-4-methyl-2H-chromen-8-ol.

Molecular Properties

• Compound Name: (2S)-2-[4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-3-(3-hydroxyphenyl)-4-methyl-2H-chromen-8-ol
• PubChem CID: 121409965
• Molecular Formula: C28H28FNO4
• Molecular Weight: 461.53 g/mol
• Exact Mass: 461.20
• IUPAC Name: (2S)-2-[4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-3-(3-hydroxyphenyl)-4-methyl-2H-chromen-8-ol
• SMILES: CC1=C(c2cccc(O)c2)[C@H](c2ccc(OCCN3CC(CF)C3)cc2)Oc2c(O)cccc21
• InChI: InChI=1S/C28H28FNO4/c1-18-24-6-3-7-25(32)28(24)34-27(26(18)21-4-2-5-22(31)14-21)20-8-10-23(11-9-20)33-13-12-30-16-19(15-29)17-30/h2-11,14,19,27,31-32H,12-13,15-17H2,1H3/t27-/m0/s1
• InChIKey: UEGMBSNOWSMURK-MHZLTWQESA-N
• XLogP: 5.44
• TPSA: 62.16 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	461.53
LogP ≤ 5	5.44
H-Bond Donors ≤ 5	2
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 (2S)-2-[4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-3-(3-hydroxyphenyl)-4-methyl-2H-chromen-8-ol?

The IUPAC name of (2S)-2-[4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-3-(3-hydroxyphenyl)-4-methyl-2H-chromen-8-ol (CID 121409965) is (2S)-2-[4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-3-(3-hydroxyphenyl)-4-methyl-2H-chromen-8-ol.

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

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

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

The InChIKey is UEGMBSNOWSMURK-MHZLTWQESA-N. The full InChI is InChI=1S/C28H28FNO4/c1-18-24-6-3-7-25(32)28(24)34-27(26(18)21-4-2-5-22(31)14-21)20-8-10-23(11-9-20)33-13-12-30-16-19(15-29)17-30/h2-11,14,19,27,31-32H,12-13,15-17H2,1H3/t27-/m0/s1.

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

(2S)-2-[4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-3-(3-hydroxyphenyl)-4-methyl-2H-chromen-8-ol has a molecular weight of 461.53 g/mol, XLogP of 5.44, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-3-(3-hydroxyphenyl)-4-methyl-2H-chromen-8-ol is sourced from PubChem (CID 121409965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).