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

C31H32FNO5 — CID 145102532

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

3-[(2S)-2-[4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-6-(2-hydroxyethyl)-4-methyl-2H-chromen-3-yl]benzoic acid (PubChem CID 145102532) has the molecular formula C31H32FNO5 and a molecular weight of 517.60 g/mol. Its IUPAC name is 3-[(2S)-2-[4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-6-(2-hydroxyethyl)-4-methyl-2H-chromen-3-yl]benzoic acid.

Molecular Properties

• Compound Name: 3-[(2S)-2-[4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-6-(2-hydroxyethyl)-4-methyl-2H-chromen-3-yl]benzoic acid
• PubChem CID: 145102532
• Molecular Formula: C31H32FNO5
• Molecular Weight: 517.60 g/mol
• Exact Mass: 517.23
• IUPAC Name: 3-[(2S)-2-[4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-6-(2-hydroxyethyl)-4-methyl-2H-chromen-3-yl]benzoic acid
• SMILES: CC1=C(c2cccc(C(=O)O)c2)[C@H](c2ccc(OCCN3CC(CF)C3)cc2)Oc2ccc(CCO)cc21
• InChI: InChI=1S/C31H32FNO5/c1-20-27-15-21(11-13-34)5-10-28(27)38-30(29(20)24-3-2-4-25(16-24)31(35)36)23-6-8-26(9-7-23)37-14-12-33-18-22(17-32)19-33/h2-10,15-16,22,30,34H,11-14,17-19H2,1H3,(H,35,36)/t30-/m0/s1
• InChIKey: SQLYMKGQHUJDEZ-PMERELPUSA-N
• XLogP: 5.26
• TPSA: 79.23 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	517.60
LogP ≤ 5	5.26
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 3-[(2S)-2-[4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-6-(2-hydroxyethyl)-4-methyl-2H-chromen-3-yl]benzoic acid?

The IUPAC name of 3-[(2S)-2-[4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-6-(2-hydroxyethyl)-4-methyl-2H-chromen-3-yl]benzoic acid (CID 145102532) is 3-[(2S)-2-[4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-6-(2-hydroxyethyl)-4-methyl-2H-chromen-3-yl]benzoic acid.

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

The canonical SMILES for 3-[(2S)-2-[4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-6-(2-hydroxyethyl)-4-methyl-2H-chromen-3-yl]benzoic acid is CC1=C(c2cccc(C(=O)O)c2)[C@H](c2ccc(OCCN3CC(CF)C3)cc2)Oc2ccc(CCO)cc21.

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

The InChIKey is SQLYMKGQHUJDEZ-PMERELPUSA-N. The full InChI is InChI=1S/C31H32FNO5/c1-20-27-15-21(11-13-34)5-10-28(27)38-30(29(20)24-3-2-4-25(16-24)31(35)36)23-6-8-26(9-7-23)37-14-12-33-18-22(17-32)19-33/h2-10,15-16,22,30,34H,11-14,17-19H2,1H3,(H,35,36)/t30-/m0/s1.

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

3-[(2S)-2-[4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-6-(2-hydroxyethyl)-4-methyl-2H-chromen-3-yl]benzoic acid has a molecular weight of 517.60 g/mol, XLogP of 5.26, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(2S)-2-[4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-6-(2-hydroxyethyl)-4-methyl-2H-chromen-3-yl]benzoic acid is sourced from PubChem (CID 145102532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).