2-[1-ethoxy-3-[4-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]phenyl]propoxy]benzoic acid

C29H29NO6 — CID 68882836

About 2-[1-ethoxy-3-[4-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]phenyl]propoxy]benzoic acid

2-[1-ethoxy-3-[4-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]phenyl]propoxy]benzoic acid (PubChem CID 68882836) has the molecular formula C29H29NO6 and a molecular weight of 487.55 g/mol. Its IUPAC name is 2-[1-ethoxy-3-[4-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]phenyl]propoxy]benzoic acid.

Molecular Properties

• Compound Name: 2-[1-ethoxy-3-[4-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]phenyl]propoxy]benzoic acid
• PubChem CID: 68882836
• Molecular Formula: C29H29NO6
• Molecular Weight: 487.55 g/mol
• Exact Mass: 487.20
• IUPAC Name: 2-[1-ethoxy-3-[4-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]phenyl]propoxy]benzoic acid
• SMILES: CCOC(CCc1ccc(OCc2nc(-c3ccccc3)oc2C)cc1)Oc1ccccc1C(=O)O
• InChI: InChI=1S/C29H29NO6/c1-3-33-27(36-26-12-8-7-11-24(26)29(31)32)18-15-21-13-16-23(17-14-21)34-19-25-20(2)35-28(30-25)22-9-5-4-6-10-22/h4-14,16-17,27H,3,15,18-19H2,1-2H3,(H,31,32)
• InChIKey: UFGGLOHZTPLUDY-UHFFFAOYSA-N
• XLogP: 6.30
• TPSA: 91.02 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	487.55
LogP ≤ 5	6.30
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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-[1-ethoxy-3-[4-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]phenyl]propoxy]benzoic acid?

The IUPAC name of 2-[1-ethoxy-3-[4-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]phenyl]propoxy]benzoic acid (CID 68882836) is 2-[1-ethoxy-3-[4-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]phenyl]propoxy]benzoic acid.

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

The canonical SMILES for 2-[1-ethoxy-3-[4-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]phenyl]propoxy]benzoic acid is CCOC(CCc1ccc(OCc2nc(-c3ccccc3)oc2C)cc1)Oc1ccccc1C(=O)O.

What is the InChIKey of 2-[1-ethoxy-3-[4-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]phenyl]propoxy]benzoic acid?

The InChIKey is UFGGLOHZTPLUDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29NO6/c1-3-33-27(36-26-12-8-7-11-24(26)29(31)32)18-15-21-13-16-23(17-14-21)34-19-25-20(2)35-28(30-25)22-9-5-4-6-10-22/h4-14,16-17,27H,3,15,18-19H2,1-2H3,(H,31,32).

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

2-[1-ethoxy-3-[4-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]phenyl]propoxy]benzoic acid has a molecular weight of 487.55 g/mol, XLogP of 6.30, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-ethoxy-3-[4-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]phenyl]propoxy]benzoic acid is sourced from PubChem (CID 68882836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).