2-[2-fluoro-5-[(2R,4R)-2-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-3,4-dihydro-2H-chromen-4-yl]phenoxy]propanoic acid

C31H30FNO4 — CID 126683698

About 2-[2-fluoro-5-[(2R,4R)-2-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-3,4-dihydro-2H-chromen-4-yl]phenoxy]propanoic acid

2-[2-fluoro-5-[(2R,4R)-2-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-3,4-dihydro-2H-chromen-4-yl]phenoxy]propanoic acid (PubChem CID 126683698) has the molecular formula C31H30FNO4 and a molecular weight of 499.58 g/mol. Its IUPAC name is 2-[2-fluoro-5-[(2R,4R)-2-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-3,4-dihydro-2H-chromen-4-yl]phenoxy]propanoic acid.

Molecular Properties

• Compound Name: 2-[2-fluoro-5-[(2R,4R)-2-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-3,4-dihydro-2H-chromen-4-yl]phenoxy]propanoic acid
• PubChem CID: 126683698
• Molecular Formula: C31H30FNO4
• Molecular Weight: 499.58 g/mol
• Exact Mass: 499.22
• IUPAC Name: 2-[2-fluoro-5-[(2R,4R)-2-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-3,4-dihydro-2H-chromen-4-yl]phenoxy]propanoic acid
• SMILES: CC(Oc1cc([C@H]2C[C@H](CN[C@H](C)c3cccc4ccccc34)Oc3ccccc32)ccc1F)C(=O)O
• InChI: InChI=1S/C31H30FNO4/c1-19(24-12-7-9-21-8-3-4-10-25(21)24)33-18-23-17-27(26-11-5-6-13-29(26)37-23)22-14-15-28(32)30(16-22)36-20(2)31(34)35/h3-16,19-20,23,27,33H,17-18H2,1-2H3,(H,34,35)/t19-,20?,23-,27-/m1/s1
• InChIKey: NTEBKPRKKJRQDJ-GIOVJBAKSA-N
• XLogP: 6.46
• TPSA: 67.79 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	499.58
LogP ≤ 5	6.46
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 2-[2-fluoro-5-[(2R,4R)-2-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-3,4-dihydro-2H-chromen-4-yl]phenoxy]propanoic acid?

The IUPAC name of 2-[2-fluoro-5-[(2R,4R)-2-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-3,4-dihydro-2H-chromen-4-yl]phenoxy]propanoic acid (CID 126683698) is 2-[2-fluoro-5-[(2R,4R)-2-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-3,4-dihydro-2H-chromen-4-yl]phenoxy]propanoic acid.

What is the SMILES notation for 2-[2-fluoro-5-[(2R,4R)-2-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-3,4-dihydro-2H-chromen-4-yl]phenoxy]propanoic acid?

The canonical SMILES for 2-[2-fluoro-5-[(2R,4R)-2-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-3,4-dihydro-2H-chromen-4-yl]phenoxy]propanoic acid is CC(Oc1cc([C@H]2C[C@H](CN[C@H](C)c3cccc4ccccc34)Oc3ccccc32)ccc1F)C(=O)O.

What is the InChIKey of 2-[2-fluoro-5-[(2R,4R)-2-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-3,4-dihydro-2H-chromen-4-yl]phenoxy]propanoic acid?

The InChIKey is NTEBKPRKKJRQDJ-GIOVJBAKSA-N. The full InChI is InChI=1S/C31H30FNO4/c1-19(24-12-7-9-21-8-3-4-10-25(21)24)33-18-23-17-27(26-11-5-6-13-29(26)37-23)22-14-15-28(32)30(16-22)36-20(2)31(34)35/h3-16,19-20,23,27,33H,17-18H2,1-2H3,(H,34,35)/t19-,20?,23-,27-/m1/s1.

What are the key properties of 2-[2-fluoro-5-[(2R,4R)-2-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-3,4-dihydro-2H-chromen-4-yl]phenoxy]propanoic acid?

2-[2-fluoro-5-[(2R,4R)-2-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-3,4-dihydro-2H-chromen-4-yl]phenoxy]propanoic acid has a molecular weight of 499.58 g/mol, XLogP of 6.46, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-fluoro-5-[(2R,4R)-2-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-3,4-dihydro-2H-chromen-4-yl]phenoxy]propanoic acid is sourced from PubChem (CID 126683698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).