(2R)-3-[4-fluoro-3-(hydroxymethyl)phenyl]-2-[4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-4-methyl-2H-chromen-6-ol

C29H29F2NO4 — CID 121409961

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

(2R)-3-[4-fluoro-3-(hydroxymethyl)phenyl]-2-[4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-4-methyl-2H-chromen-6-ol (PubChem CID 121409961) has the molecular formula C29H29F2NO4 and a molecular weight of 493.55 g/mol. Its IUPAC name is (2R)-3-[4-fluoro-3-(hydroxymethyl)phenyl]-2-[4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-4-methyl-2H-chromen-6-ol.

Molecular Properties

• Compound Name: (2R)-3-[4-fluoro-3-(hydroxymethyl)phenyl]-2-[4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-4-methyl-2H-chromen-6-ol
• PubChem CID: 121409961
• Molecular Formula: C29H29F2NO4
• Molecular Weight: 493.55 g/mol
• Exact Mass: 493.21
• IUPAC Name: (2R)-3-[4-fluoro-3-(hydroxymethyl)phenyl]-2-[4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-4-methyl-2H-chromen-6-ol
• SMILES: CC1=C(c2ccc(F)c(CO)c2)[C@@H](c2ccc(OCCN3CC(CF)C3)cc2)Oc2ccc(O)cc21
• InChI: InChI=1S/C29H29F2NO4/c1-18-25-13-23(34)5-9-27(25)36-29(28(18)21-4-8-26(31)22(12-21)17-33)20-2-6-24(7-3-20)35-11-10-32-15-19(14-30)16-32/h2-9,12-13,19,29,33-34H,10-11,14-17H2,1H3/t29-/m1/s1
• InChIKey: KRHNVOHRCJQYCL-GDLZYMKVSA-N
• XLogP: 5.37
• TPSA: 62.16 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	493.55
LogP ≤ 5	5.37
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 (2R)-3-[4-fluoro-3-(hydroxymethyl)phenyl]-2-[4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-4-methyl-2H-chromen-6-ol?

The IUPAC name of (2R)-3-[4-fluoro-3-(hydroxymethyl)phenyl]-2-[4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-4-methyl-2H-chromen-6-ol (CID 121409961) is (2R)-3-[4-fluoro-3-(hydroxymethyl)phenyl]-2-[4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-4-methyl-2H-chromen-6-ol.

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

The canonical SMILES for (2R)-3-[4-fluoro-3-(hydroxymethyl)phenyl]-2-[4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-4-methyl-2H-chromen-6-ol is CC1=C(c2ccc(F)c(CO)c2)[C@@H](c2ccc(OCCN3CC(CF)C3)cc2)Oc2ccc(O)cc21.

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

The InChIKey is KRHNVOHRCJQYCL-GDLZYMKVSA-N. The full InChI is InChI=1S/C29H29F2NO4/c1-18-25-13-23(34)5-9-27(25)36-29(28(18)21-4-8-26(31)22(12-21)17-33)20-2-6-24(7-3-20)35-11-10-32-15-19(14-30)16-32/h2-9,12-13,19,29,33-34H,10-11,14-17H2,1H3/t29-/m1/s1.

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

(2R)-3-[4-fluoro-3-(hydroxymethyl)phenyl]-2-[4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-4-methyl-2H-chromen-6-ol has a molecular weight of 493.55 g/mol, XLogP of 5.37, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-3-[4-fluoro-3-(hydroxymethyl)phenyl]-2-[4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-4-methyl-2H-chromen-6-ol is sourced from PubChem (CID 121409961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).