2-[(4-methylphenoxy)carbonyl-[[3-[3-(5-methyl-2-phenyl-1,3-oxazol-4-yl)propoxy]phenyl]methyl]amino]acetic acid;5-methyl-2-phenyl-4-propyl-1,3-oxazole

C43H45N3O7 — CID 159797295

About 2-[(4-methylphenoxy)carbonyl-[[3-[3-(5-methyl-2-phenyl-1,3-oxazol-4-yl)propoxy]phenyl]methyl]amino]acetic acid;5-methyl-2-phenyl-4-propyl-1,3-oxazole

2-[(4-methylphenoxy)carbonyl-[[3-[3-(5-methyl-2-phenyl-1,3-oxazol-4-yl)propoxy]phenyl]methyl]amino]acetic acid;5-methyl-2-phenyl-4-propyl-1,3-oxazole (PubChem CID 159797295) has the molecular formula C43H45N3O7 and a molecular weight of 715.85 g/mol. Its IUPAC name is 2-[(4-methylphenoxy)carbonyl-[[3-[3-(5-methyl-2-phenyl-1,3-oxazol-4-yl)propoxy]phenyl]methyl]amino]acetic acid;5-methyl-2-phenyl-4-propyl-1,3-oxazole.

Molecular Properties

• Compound Name: 2-[(4-methylphenoxy)carbonyl-[[3-[3-(5-methyl-2-phenyl-1,3-oxazol-4-yl)propoxy]phenyl]methyl]amino]acetic acid;5-methyl-2-phenyl-4-propyl-1,3-oxazole
• PubChem CID: 159797295
• Molecular Formula: C43H45N3O7
• Molecular Weight: 715.85 g/mol
• Exact Mass: 715.33
• IUPAC Name: 2-[(4-methylphenoxy)carbonyl-[[3-[3-(5-methyl-2-phenyl-1,3-oxazol-4-yl)propoxy]phenyl]methyl]amino]acetic acid;5-methyl-2-phenyl-4-propyl-1,3-oxazole
• SMILES: CCCc1nc(-c2ccccc2)oc1C.Cc1ccc(OC(=O)N(CC(=O)O)Cc2cccc(OCCCc3nc(-c4ccccc4)oc3C)c2)cc1
• InChI: InChI=1S/C30H30N2O6.C13H15NO/c1-21-13-15-25(16-14-21)38-30(35)32(20-28(33)34)19-23-8-6-11-26(18-23)36-17-7-12-27-22(2)37-29(31-27)24-9-4-3-5-10-24;1-3-7-12-10(2)15-13(14-12)11-8-5-4-6-9-11/h3-6,8-11,13-16,18H,7,12,17,19-20H2,1-2H3,(H,33,34);4-6,8-9H,3,7H2,1-2H3
• InChIKey: NJIJQOOVTDXHNP-UHFFFAOYSA-N
• XLogP: 9.66
• TPSA: 128.13 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	715.85
LogP ≤ 5	9.66
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(4-methylphenoxy)carbonyl-[[3-[3-(5-methyl-2-phenyl-1,3-oxazol-4-yl)propoxy]phenyl]methyl]amino]acetic acid;5-methyl-2-phenyl-4-propyl-1,3-oxazole?

The IUPAC name of 2-[(4-methylphenoxy)carbonyl-[[3-[3-(5-methyl-2-phenyl-1,3-oxazol-4-yl)propoxy]phenyl]methyl]amino]acetic acid;5-methyl-2-phenyl-4-propyl-1,3-oxazole (CID 159797295) is 2-[(4-methylphenoxy)carbonyl-[[3-[3-(5-methyl-2-phenyl-1,3-oxazol-4-yl)propoxy]phenyl]methyl]amino]acetic acid;5-methyl-2-phenyl-4-propyl-1,3-oxazole.

What is the SMILES notation for 2-[(4-methylphenoxy)carbonyl-[[3-[3-(5-methyl-2-phenyl-1,3-oxazol-4-yl)propoxy]phenyl]methyl]amino]acetic acid;5-methyl-2-phenyl-4-propyl-1,3-oxazole?

The canonical SMILES for 2-[(4-methylphenoxy)carbonyl-[[3-[3-(5-methyl-2-phenyl-1,3-oxazol-4-yl)propoxy]phenyl]methyl]amino]acetic acid;5-methyl-2-phenyl-4-propyl-1,3-oxazole is CCCc1nc(-c2ccccc2)oc1C.Cc1ccc(OC(=O)N(CC(=O)O)Cc2cccc(OCCCc3nc(-c4ccccc4)oc3C)c2)cc1.

What is the InChIKey of 2-[(4-methylphenoxy)carbonyl-[[3-[3-(5-methyl-2-phenyl-1,3-oxazol-4-yl)propoxy]phenyl]methyl]amino]acetic acid;5-methyl-2-phenyl-4-propyl-1,3-oxazole?

The InChIKey is NJIJQOOVTDXHNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30N2O6.C13H15NO/c1-21-13-15-25(16-14-21)38-30(35)32(20-28(33)34)19-23-8-6-11-26(18-23)36-17-7-12-27-22(2)37-29(31-27)24-9-4-3-5-10-24;1-3-7-12-10(2)15-13(14-12)11-8-5-4-6-9-11/h3-6,8-11,13-16,18H,7,12,17,19-20H2,1-2H3,(H,33,34);4-6,8-9H,3,7H2,1-2H3.

What are the key properties of 2-[(4-methylphenoxy)carbonyl-[[3-[3-(5-methyl-2-phenyl-1,3-oxazol-4-yl)propoxy]phenyl]methyl]amino]acetic acid;5-methyl-2-phenyl-4-propyl-1,3-oxazole?

2-[(4-methylphenoxy)carbonyl-[[3-[3-(5-methyl-2-phenyl-1,3-oxazol-4-yl)propoxy]phenyl]methyl]amino]acetic acid;5-methyl-2-phenyl-4-propyl-1,3-oxazole has a molecular weight of 715.85 g/mol, XLogP of 9.66, 14 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(4-methylphenoxy)carbonyl-[[3-[3-(5-methyl-2-phenyl-1,3-oxazol-4-yl)propoxy]phenyl]methyl]amino]acetic acid;5-methyl-2-phenyl-4-propyl-1,3-oxazole is sourced from PubChem (CID 159797295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).