4-[[4-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]phenyl]methoxyamino]-4-phenylbut-3-enoic acid

C28H26N2O5 — CID 57276144

About 4-[[4-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]phenyl]methoxyamino]-4-phenylbut-3-enoic acid

4-[[4-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]phenyl]methoxyamino]-4-phenylbut-3-enoic acid (PubChem CID 57276144) has the molecular formula C28H26N2O5 and a molecular weight of 470.53 g/mol. Its IUPAC name is 4-[[4-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]phenyl]methoxyamino]-4-phenylbut-3-enoic acid.

Molecular Properties

• Compound Name: 4-[[4-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]phenyl]methoxyamino]-4-phenylbut-3-enoic acid
• PubChem CID: 57276144
• Molecular Formula: C28H26N2O5
• Molecular Weight: 470.53 g/mol
• Exact Mass: 470.18
• IUPAC Name: 4-[[4-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]phenyl]methoxyamino]-4-phenylbut-3-enoic acid
• SMILES: Cc1oc(-c2ccccc2)nc1COc1ccc(CONC(=CCC(=O)O)c2ccccc2)cc1
• InChI: InChI=1S/C28H26N2O5/c1-20-26(29-28(35-20)23-10-6-3-7-11-23)19-33-24-14-12-21(13-15-24)18-34-30-25(16-17-27(31)32)22-8-4-2-5-9-22/h2-16,30H,17-19H2,1H3,(H,31,32)
• InChIKey: DLSBQJSPCDQXOG-UHFFFAOYSA-N
• XLogP: 5.77
• TPSA: 93.82 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	470.53
LogP ≤ 5	5.77
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]phenyl]methoxyamino]-4-phenylbut-3-enoic acid?

The IUPAC name of 4-[[4-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]phenyl]methoxyamino]-4-phenylbut-3-enoic acid (CID 57276144) is 4-[[4-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]phenyl]methoxyamino]-4-phenylbut-3-enoic acid.

What is the SMILES notation for 4-[[4-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]phenyl]methoxyamino]-4-phenylbut-3-enoic acid?

The canonical SMILES for 4-[[4-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]phenyl]methoxyamino]-4-phenylbut-3-enoic acid is Cc1oc(-c2ccccc2)nc1COc1ccc(CONC(=CCC(=O)O)c2ccccc2)cc1.

What is the InChIKey of 4-[[4-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]phenyl]methoxyamino]-4-phenylbut-3-enoic acid?

The InChIKey is DLSBQJSPCDQXOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26N2O5/c1-20-26(29-28(35-20)23-10-6-3-7-11-23)19-33-24-14-12-21(13-15-24)18-34-30-25(16-17-27(31)32)22-8-4-2-5-9-22/h2-16,30H,17-19H2,1H3,(H,31,32).

What are the key properties of 4-[[4-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]phenyl]methoxyamino]-4-phenylbut-3-enoic acid?

4-[[4-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]phenyl]methoxyamino]-4-phenylbut-3-enoic acid has a molecular weight of 470.53 g/mol, XLogP of 5.77, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[4-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]phenyl]methoxyamino]-4-phenylbut-3-enoic acid is sourced from PubChem (CID 57276144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).