4-[(2R)-2-[4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-6-hydroxy-4-methyl-2H-chromen-3-yl]benzoic acid

C29H28FNO5 — CID 121423245

About 4-[(2R)-2-[4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-6-hydroxy-4-methyl-2H-chromen-3-yl]benzoic acid

4-[(2R)-2-[4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-6-hydroxy-4-methyl-2H-chromen-3-yl]benzoic acid (PubChem CID 121423245) has the molecular formula C29H28FNO5 and a molecular weight of 489.54 g/mol. Its IUPAC name is 4-[(2R)-2-[4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-6-hydroxy-4-methyl-2H-chromen-3-yl]benzoic acid.

Molecular Properties

• Compound Name: 4-[(2R)-2-[4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-6-hydroxy-4-methyl-2H-chromen-3-yl]benzoic acid
• PubChem CID: 121423245
• Molecular Formula: C29H28FNO5
• Molecular Weight: 489.54 g/mol
• Exact Mass: 489.20
• IUPAC Name: 4-[(2R)-2-[4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-6-hydroxy-4-methyl-2H-chromen-3-yl]benzoic acid
• SMILES: CC1=C(c2ccc(C(=O)O)cc2)[C@@H](c2ccc(OCCN3CC(CF)C3)cc2)Oc2ccc(O)cc21
• InChI: InChI=1S/C29H28FNO5/c1-18-25-14-23(32)8-11-26(25)36-28(27(18)20-2-4-22(5-3-20)29(33)34)21-6-9-24(10-7-21)35-13-12-31-16-19(15-30)17-31/h2-11,14,19,28,32H,12-13,15-17H2,1H3,(H,33,34)/t28-/m1/s1
• InChIKey: HPQWCMGBQSNUBW-MUUNZHRXSA-N
• XLogP: 5.43
• TPSA: 79.23 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	489.54
LogP ≤ 5	5.43
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 4-[(2R)-2-[4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-6-hydroxy-4-methyl-2H-chromen-3-yl]benzoic acid?

The IUPAC name of 4-[(2R)-2-[4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-6-hydroxy-4-methyl-2H-chromen-3-yl]benzoic acid (CID 121423245) is 4-[(2R)-2-[4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-6-hydroxy-4-methyl-2H-chromen-3-yl]benzoic acid.

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

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

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

The InChIKey is HPQWCMGBQSNUBW-MUUNZHRXSA-N. The full InChI is InChI=1S/C29H28FNO5/c1-18-25-14-23(32)8-11-26(25)36-28(27(18)20-2-4-22(5-3-20)29(33)34)21-6-9-24(10-7-21)35-13-12-31-16-19(15-30)17-31/h2-11,14,19,28,32H,12-13,15-17H2,1H3,(H,33,34)/t28-/m1/s1.

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

4-[(2R)-2-[4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-6-hydroxy-4-methyl-2H-chromen-3-yl]benzoic acid has a molecular weight of 489.54 g/mol, XLogP of 5.43, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(2R)-2-[4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-6-hydroxy-4-methyl-2H-chromen-3-yl]benzoic acid is sourced from PubChem (CID 121423245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).