2-[2-methyl-4-[2-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methoxyimino]-2-phenylethyl]phenoxy]butanoic acid

C31H32N2O5 — CID 87718556

About 2-[2-methyl-4-[2-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methoxyimino]-2-phenylethyl]phenoxy]butanoic acid

2-[2-methyl-4-[2-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methoxyimino]-2-phenylethyl]phenoxy]butanoic acid (PubChem CID 87718556) has the molecular formula C31H32N2O5 and a molecular weight of 512.61 g/mol. Its IUPAC name is 2-[2-methyl-4-[2-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methoxyimino]-2-phenylethyl]phenoxy]butanoic acid.

Molecular Properties

• Compound Name: 2-[2-methyl-4-[2-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methoxyimino]-2-phenylethyl]phenoxy]butanoic acid
• PubChem CID: 87718556
• Molecular Formula: C31H32N2O5
• Molecular Weight: 512.61 g/mol
• Exact Mass: 512.23
• IUPAC Name: 2-[2-methyl-4-[2-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methoxyimino]-2-phenylethyl]phenoxy]butanoic acid
• SMILES: CCC(Oc1ccc(CC(=NOCc2nc(-c3ccc(C)cc3)oc2C)c2ccccc2)cc1C)C(=O)O
• InChI: InChI=1S/C31H32N2O5/c1-5-28(31(34)35)38-29-16-13-23(17-21(29)3)18-26(24-9-7-6-8-10-24)33-36-19-27-22(4)37-30(32-27)25-14-11-20(2)12-15-25/h6-17,28H,5,18-19H2,1-4H3,(H,34,35)
• InChIKey: DQWKBRXELUUBAB-UHFFFAOYSA-N
• XLogP: 6.67
• TPSA: 94.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	512.61
LogP ≤ 5	6.67
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[2-methyl-4-[2-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methoxyimino]-2-phenylethyl]phenoxy]butanoic acid?

The IUPAC name of 2-[2-methyl-4-[2-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methoxyimino]-2-phenylethyl]phenoxy]butanoic acid (CID 87718556) is 2-[2-methyl-4-[2-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methoxyimino]-2-phenylethyl]phenoxy]butanoic acid.

What is the SMILES notation for 2-[2-methyl-4-[2-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methoxyimino]-2-phenylethyl]phenoxy]butanoic acid?

The canonical SMILES for 2-[2-methyl-4-[2-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methoxyimino]-2-phenylethyl]phenoxy]butanoic acid is CCC(Oc1ccc(CC(=NOCc2nc(-c3ccc(C)cc3)oc2C)c2ccccc2)cc1C)C(=O)O.

What is the InChIKey of 2-[2-methyl-4-[2-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methoxyimino]-2-phenylethyl]phenoxy]butanoic acid?

The InChIKey is DQWKBRXELUUBAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32N2O5/c1-5-28(31(34)35)38-29-16-13-23(17-21(29)3)18-26(24-9-7-6-8-10-24)33-36-19-27-22(4)37-30(32-27)25-14-11-20(2)12-15-25/h6-17,28H,5,18-19H2,1-4H3,(H,34,35).

What are the key properties of 2-[2-methyl-4-[2-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methoxyimino]-2-phenylethyl]phenoxy]butanoic acid?

2-[2-methyl-4-[2-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methoxyimino]-2-phenylethyl]phenoxy]butanoic acid has a molecular weight of 512.61 g/mol, XLogP of 6.67, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-methyl-4-[2-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methoxyimino]-2-phenylethyl]phenoxy]butanoic acid is sourced from PubChem (CID 87718556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).