2-methyl-2-[3-[(1R,3R)-3-[(2S)-2-naphthalen-1-ylpropyl]cyclopentyl]phenoxy]propanoic acid

C28H32O3 — CID 157186963

About 2-methyl-2-[3-[(1R,3R)-3-[(2S)-2-naphthalen-1-ylpropyl]cyclopentyl]phenoxy]propanoic acid

2-methyl-2-[3-[(1R,3R)-3-[(2S)-2-naphthalen-1-ylpropyl]cyclopentyl]phenoxy]propanoic acid (PubChem CID 157186963) has the molecular formula C28H32O3 and a molecular weight of 416.56 g/mol. Its IUPAC name is 2-methyl-2-[3-[(1R,3R)-3-[(2S)-2-naphthalen-1-ylpropyl]cyclopentyl]phenoxy]propanoic acid.

Molecular Properties

• Compound Name: 2-methyl-2-[3-[(1R,3R)-3-[(2S)-2-naphthalen-1-ylpropyl]cyclopentyl]phenoxy]propanoic acid
• PubChem CID: 157186963
• Molecular Formula: C28H32O3
• Molecular Weight: 416.56 g/mol
• Exact Mass: 416.24
• IUPAC Name: 2-methyl-2-[3-[(1R,3R)-3-[(2S)-2-naphthalen-1-ylpropyl]cyclopentyl]phenoxy]propanoic acid
• SMILES: C[C@@H](C[C@H]1CC[C@@H](c2cccc(OC(C)(C)C(=O)O)c2)C1)c1cccc2ccccc12
• InChI: InChI=1S/C28H32O3/c1-19(25-13-7-9-21-8-4-5-12-26(21)25)16-20-14-15-23(17-20)22-10-6-11-24(18-22)31-28(2,3)27(29)30/h4-13,18-20,23H,14-17H2,1-3H3,(H,29,30)/t19-,20+,23+/m0/s1
• InChIKey: APFSZKHLPMRCJS-MIZPHKNDSA-N
• XLogP: 7.16
• TPSA: 46.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	416.56
LogP ≤ 5	7.16
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-[3-[(1R,3R)-3-[(2S)-2-naphthalen-1-ylpropyl]cyclopentyl]phenoxy]propanoic acid?

The IUPAC name of 2-methyl-2-[3-[(1R,3R)-3-[(2S)-2-naphthalen-1-ylpropyl]cyclopentyl]phenoxy]propanoic acid (CID 157186963) is 2-methyl-2-[3-[(1R,3R)-3-[(2S)-2-naphthalen-1-ylpropyl]cyclopentyl]phenoxy]propanoic acid.

What is the SMILES notation for 2-methyl-2-[3-[(1R,3R)-3-[(2S)-2-naphthalen-1-ylpropyl]cyclopentyl]phenoxy]propanoic acid?

The canonical SMILES for 2-methyl-2-[3-[(1R,3R)-3-[(2S)-2-naphthalen-1-ylpropyl]cyclopentyl]phenoxy]propanoic acid is C[C@@H](C[C@H]1CC[C@@H](c2cccc(OC(C)(C)C(=O)O)c2)C1)c1cccc2ccccc12.

What is the InChIKey of 2-methyl-2-[3-[(1R,3R)-3-[(2S)-2-naphthalen-1-ylpropyl]cyclopentyl]phenoxy]propanoic acid?

The InChIKey is APFSZKHLPMRCJS-MIZPHKNDSA-N. The full InChI is InChI=1S/C28H32O3/c1-19(25-13-7-9-21-8-4-5-12-26(21)25)16-20-14-15-23(17-20)22-10-6-11-24(18-22)31-28(2,3)27(29)30/h4-13,18-20,23H,14-17H2,1-3H3,(H,29,30)/t19-,20+,23+/m0/s1.

What are the key properties of 2-methyl-2-[3-[(1R,3R)-3-[(2S)-2-naphthalen-1-ylpropyl]cyclopentyl]phenoxy]propanoic acid?

2-methyl-2-[3-[(1R,3R)-3-[(2S)-2-naphthalen-1-ylpropyl]cyclopentyl]phenoxy]propanoic acid has a molecular weight of 416.56 g/mol, XLogP of 7.16, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methyl-2-[3-[(1R,3R)-3-[(2S)-2-naphthalen-1-ylpropyl]cyclopentyl]phenoxy]propanoic acid is sourced from PubChem (CID 157186963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).