2-[[4-[1-hydroxy-2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl-(4-methoxyphenoxy)carbonylamino]acetic acid

C29H28N2O8 — CID 154562195

About 2-[[4-[1-hydroxy-2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl-(4-methoxyphenoxy)carbonylamino]acetic acid

2-[[4-[1-hydroxy-2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl-(4-methoxyphenoxy)carbonylamino]acetic acid (PubChem CID 154562195) has the molecular formula C29H28N2O8 and a molecular weight of 532.55 g/mol. Its IUPAC name is 2-[[4-[1-hydroxy-2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl-(4-methoxyphenoxy)carbonylamino]acetic acid.

Molecular Properties

• Compound Name: 2-[[4-[1-hydroxy-2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl-(4-methoxyphenoxy)carbonylamino]acetic acid
• PubChem CID: 154562195
• Molecular Formula: C29H28N2O8
• Molecular Weight: 532.55 g/mol
• Exact Mass: 532.18
• IUPAC Name: 2-[[4-[1-hydroxy-2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl-(4-methoxyphenoxy)carbonylamino]acetic acid
• SMILES: COc1ccc(OC(=O)N(CC(=O)O)Cc2ccc(OC(O)Cc3nc(-c4ccccc4)oc3C)cc2)cc1
• InChI: InChI=1S/C29H28N2O8/c1-19-25(30-28(37-19)21-6-4-3-5-7-21)16-27(34)38-23-10-8-20(9-11-23)17-31(18-26(32)33)29(35)39-24-14-12-22(36-2)13-15-24/h3-15,27,34H,16-18H2,1-2H3,(H,32,33)
• InChIKey: IVKOQUZIYDBVRL-UHFFFAOYSA-N
• XLogP: 4.68
• TPSA: 131.56 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	532.55
LogP ≤ 5	4.68
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[1-hydroxy-2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl-(4-methoxyphenoxy)carbonylamino]acetic acid?

The IUPAC name of 2-[[4-[1-hydroxy-2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl-(4-methoxyphenoxy)carbonylamino]acetic acid (CID 154562195) is 2-[[4-[1-hydroxy-2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl-(4-methoxyphenoxy)carbonylamino]acetic acid.

What is the SMILES notation for 2-[[4-[1-hydroxy-2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl-(4-methoxyphenoxy)carbonylamino]acetic acid?

The canonical SMILES for 2-[[4-[1-hydroxy-2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl-(4-methoxyphenoxy)carbonylamino]acetic acid is COc1ccc(OC(=O)N(CC(=O)O)Cc2ccc(OC(O)Cc3nc(-c4ccccc4)oc3C)cc2)cc1.

What is the InChIKey of 2-[[4-[1-hydroxy-2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl-(4-methoxyphenoxy)carbonylamino]acetic acid?

The InChIKey is IVKOQUZIYDBVRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28N2O8/c1-19-25(30-28(37-19)21-6-4-3-5-7-21)16-27(34)38-23-10-8-20(9-11-23)17-31(18-26(32)33)29(35)39-24-14-12-22(36-2)13-15-24/h3-15,27,34H,16-18H2,1-2H3,(H,32,33).

What are the key properties of 2-[[4-[1-hydroxy-2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl-(4-methoxyphenoxy)carbonylamino]acetic acid?

2-[[4-[1-hydroxy-2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl-(4-methoxyphenoxy)carbonylamino]acetic acid has a molecular weight of 532.55 g/mol, XLogP of 4.68, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-[1-hydroxy-2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl-(4-methoxyphenoxy)carbonylamino]acetic acid is sourced from PubChem (CID 154562195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).