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

C28H34FNO3 — CID 155530321

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

(2S)-3-cyclohexyl-2-[4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-4-methyl-2H-chromen-6-ol (PubChem CID 155530321) has the molecular formula C28H34FNO3 and a molecular weight of 451.58 g/mol. Its IUPAC name is (2S)-3-cyclohexyl-2-[4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-4-methyl-2H-chromen-6-ol.

Molecular Properties

• Compound Name: (2S)-3-cyclohexyl-2-[4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-4-methyl-2H-chromen-6-ol
• PubChem CID: 155530321
• Molecular Formula: C28H34FNO3
• Molecular Weight: 451.58 g/mol
• Exact Mass: 451.25
• IUPAC Name: (2S)-3-cyclohexyl-2-[4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-4-methyl-2H-chromen-6-ol
• SMILES: CC1=C(C2CCCCC2)[C@H](c2ccc(OCCN3CC(CF)C3)cc2)Oc2ccc(O)cc21
• InChI: InChI=1S/C28H34FNO3/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/h7-12,15,20-21,28,31H,2-6,13-14,16-18H2,1H3/t28-/m0/s1
• InChIKey: BZHXSUVQOHIELQ-NDEPHWFRSA-N
• XLogP: 6.16
• 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	451.58
LogP ≤ 5	6.16
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of (2S)-3-cyclohexyl-2-[4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-4-methyl-2H-chromen-6-ol (CID 155530321) is (2S)-3-cyclohexyl-2-[4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-4-methyl-2H-chromen-6-ol.

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

The canonical SMILES for (2S)-3-cyclohexyl-2-[4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-4-methyl-2H-chromen-6-ol is CC1=C(C2CCCCC2)[C@H](c2ccc(OCCN3CC(CF)C3)cc2)Oc2ccc(O)cc21.

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

The InChIKey is BZHXSUVQOHIELQ-NDEPHWFRSA-N. The full InChI is InChI=1S/C28H34FNO3/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/h7-12,15,20-21,28,31H,2-6,13-14,16-18H2,1H3/t28-/m0/s1.

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

(2S)-3-cyclohexyl-2-[4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-4-methyl-2H-chromen-6-ol has a molecular weight of 451.58 g/mol, XLogP of 6.16, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-3-cyclohexyl-2-[4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-4-methyl-2H-chromen-6-ol is sourced from PubChem (CID 155530321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).