ethane;3-(fluoromethyl)-1-[2-[4-[(2S)-4-methyl-3-phenyl-2H-chromen-2-yl]phenoxy]ethyl]azetidine;methanol

C31H38FNO3 — CID 161163578

About ethane;3-(fluoromethyl)-1-[2-[4-[(2S)-4-methyl-3-phenyl-2H-chromen-2-yl]phenoxy]ethyl]azetidine;methanol

ethane;3-(fluoromethyl)-1-[2-[4-[(2S)-4-methyl-3-phenyl-2H-chromen-2-yl]phenoxy]ethyl]azetidine;methanol (PubChem CID 161163578) has the molecular formula C31H38FNO3 and a molecular weight of 491.65 g/mol. Its IUPAC name is ethane;3-(fluoromethyl)-1-[2-[4-[(2S)-4-methyl-3-phenyl-2H-chromen-2-yl]phenoxy]ethyl]azetidine;methanol.

Molecular Properties

• Compound Name: ethane;3-(fluoromethyl)-1-[2-[4-[(2S)-4-methyl-3-phenyl-2H-chromen-2-yl]phenoxy]ethyl]azetidine;methanol
• PubChem CID: 161163578
• Molecular Formula: C31H38FNO3
• Molecular Weight: 491.65 g/mol
• Exact Mass: 491.28
• IUPAC Name: ethane;3-(fluoromethyl)-1-[2-[4-[(2S)-4-methyl-3-phenyl-2H-chromen-2-yl]phenoxy]ethyl]azetidine;methanol
• SMILES: CC.CC1=C(c2ccccc2)[C@H](c2ccc(OCCN3CC(CF)C3)cc2)Oc2ccccc21.CO
• InChI: InChI=1S/C28H28FNO2.C2H6.CH4O/c1-20-25-9-5-6-10-26(25)32-28(27(20)22-7-3-2-4-8-22)23-11-13-24(14-12-23)31-16-15-30-18-21(17-29)19-30;2*1-2/h2-14,21,28H,15-19H2,1H3;1-2H3;2H,1H3/t28-;;/m0../s1
• InChIKey: UQFUIMLHHXSKAG-ZXVJYWQYSA-N
• XLogP: 6.67
• TPSA: 41.93 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	491.65
LogP ≤ 5	6.67
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 ethane;3-(fluoromethyl)-1-[2-[4-[(2S)-4-methyl-3-phenyl-2H-chromen-2-yl]phenoxy]ethyl]azetidine;methanol?

The IUPAC name of ethane;3-(fluoromethyl)-1-[2-[4-[(2S)-4-methyl-3-phenyl-2H-chromen-2-yl]phenoxy]ethyl]azetidine;methanol (CID 161163578) is ethane;3-(fluoromethyl)-1-[2-[4-[(2S)-4-methyl-3-phenyl-2H-chromen-2-yl]phenoxy]ethyl]azetidine;methanol.

What is the SMILES notation for ethane;3-(fluoromethyl)-1-[2-[4-[(2S)-4-methyl-3-phenyl-2H-chromen-2-yl]phenoxy]ethyl]azetidine;methanol?

The canonical SMILES for ethane;3-(fluoromethyl)-1-[2-[4-[(2S)-4-methyl-3-phenyl-2H-chromen-2-yl]phenoxy]ethyl]azetidine;methanol is CC.CC1=C(c2ccccc2)[C@H](c2ccc(OCCN3CC(CF)C3)cc2)Oc2ccccc21.CO.

What is the InChIKey of ethane;3-(fluoromethyl)-1-[2-[4-[(2S)-4-methyl-3-phenyl-2H-chromen-2-yl]phenoxy]ethyl]azetidine;methanol?

The InChIKey is UQFUIMLHHXSKAG-ZXVJYWQYSA-N. The full InChI is InChI=1S/C28H28FNO2.C2H6.CH4O/c1-20-25-9-5-6-10-26(25)32-28(27(20)22-7-3-2-4-8-22)23-11-13-24(14-12-23)31-16-15-30-18-21(17-29)19-30;2*1-2/h2-14,21,28H,15-19H2,1H3;1-2H3;2H,1H3/t28-;;/m0../s1.

What are the key properties of ethane;3-(fluoromethyl)-1-[2-[4-[(2S)-4-methyl-3-phenyl-2H-chromen-2-yl]phenoxy]ethyl]azetidine;methanol?

ethane;3-(fluoromethyl)-1-[2-[4-[(2S)-4-methyl-3-phenyl-2H-chromen-2-yl]phenoxy]ethyl]azetidine;methanol has a molecular weight of 491.65 g/mol, XLogP of 6.67, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for ethane;3-(fluoromethyl)-1-[2-[4-[(2S)-4-methyl-3-phenyl-2H-chromen-2-yl]phenoxy]ethyl]azetidine;methanol is sourced from PubChem (CID 161163578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).