2-methyl-2-[4-[2-[5-methyl-2-(3-naphthalen-1-ylphenyl)-1,3-oxazol-4-yl]ethoxy]phenoxy]propanoic acid

C32H29NO5 — CID 12966837

About 2-methyl-2-[4-[2-[5-methyl-2-(3-naphthalen-1-ylphenyl)-1,3-oxazol-4-yl]ethoxy]phenoxy]propanoic acid

2-methyl-2-[4-[2-[5-methyl-2-(3-naphthalen-1-ylphenyl)-1,3-oxazol-4-yl]ethoxy]phenoxy]propanoic acid (PubChem CID 12966837) has the molecular formula C32H29NO5 and a molecular weight of 507.59 g/mol. Its IUPAC name is 2-methyl-2-[4-[2-[5-methyl-2-(3-naphthalen-1-ylphenyl)-1,3-oxazol-4-yl]ethoxy]phenoxy]propanoic acid.

Molecular Properties

• Compound Name: 2-methyl-2-[4-[2-[5-methyl-2-(3-naphthalen-1-ylphenyl)-1,3-oxazol-4-yl]ethoxy]phenoxy]propanoic acid
• PubChem CID: 12966837
• Molecular Formula: C32H29NO5
• Molecular Weight: 507.59 g/mol
• Exact Mass: 507.20
• IUPAC Name: 2-methyl-2-[4-[2-[5-methyl-2-(3-naphthalen-1-ylphenyl)-1,3-oxazol-4-yl]ethoxy]phenoxy]propanoic acid
• SMILES: Cc1oc(-c2cccc(-c3cccc4ccccc34)c2)nc1CCOc1ccc(OC(C)(C)C(=O)O)cc1
• InChI: InChI=1S/C32H29NO5/c1-21-29(18-19-36-25-14-16-26(17-15-25)38-32(2,3)31(34)35)33-30(37-21)24-11-6-10-23(20-24)28-13-7-9-22-8-4-5-12-27(22)28/h4-17,20H,18-19H2,1-3H3,(H,34,35)
• InChIKey: VHHJMIYSYPYUOA-UHFFFAOYSA-N
• XLogP: 7.33
• TPSA: 81.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	507.59
LogP ≤ 5	7.33
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-[4-[2-[5-methyl-2-(3-naphthalen-1-ylphenyl)-1,3-oxazol-4-yl]ethoxy]phenoxy]propanoic acid?

The IUPAC name of 2-methyl-2-[4-[2-[5-methyl-2-(3-naphthalen-1-ylphenyl)-1,3-oxazol-4-yl]ethoxy]phenoxy]propanoic acid (CID 12966837) is 2-methyl-2-[4-[2-[5-methyl-2-(3-naphthalen-1-ylphenyl)-1,3-oxazol-4-yl]ethoxy]phenoxy]propanoic acid.

What is the SMILES notation for 2-methyl-2-[4-[2-[5-methyl-2-(3-naphthalen-1-ylphenyl)-1,3-oxazol-4-yl]ethoxy]phenoxy]propanoic acid?

The canonical SMILES for 2-methyl-2-[4-[2-[5-methyl-2-(3-naphthalen-1-ylphenyl)-1,3-oxazol-4-yl]ethoxy]phenoxy]propanoic acid is Cc1oc(-c2cccc(-c3cccc4ccccc34)c2)nc1CCOc1ccc(OC(C)(C)C(=O)O)cc1.

What is the InChIKey of 2-methyl-2-[4-[2-[5-methyl-2-(3-naphthalen-1-ylphenyl)-1,3-oxazol-4-yl]ethoxy]phenoxy]propanoic acid?

The InChIKey is VHHJMIYSYPYUOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H29NO5/c1-21-29(18-19-36-25-14-16-26(17-15-25)38-32(2,3)31(34)35)33-30(37-21)24-11-6-10-23(20-24)28-13-7-9-22-8-4-5-12-27(22)28/h4-17,20H,18-19H2,1-3H3,(H,34,35).

What are the key properties of 2-methyl-2-[4-[2-[5-methyl-2-(3-naphthalen-1-ylphenyl)-1,3-oxazol-4-yl]ethoxy]phenoxy]propanoic acid?

2-methyl-2-[4-[2-[5-methyl-2-(3-naphthalen-1-ylphenyl)-1,3-oxazol-4-yl]ethoxy]phenoxy]propanoic acid has a molecular weight of 507.59 g/mol, XLogP of 7.33, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methyl-2-[4-[2-[5-methyl-2-(3-naphthalen-1-ylphenyl)-1,3-oxazol-4-yl]ethoxy]phenoxy]propanoic acid is sourced from PubChem (CID 12966837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).