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

C29H29NO6 — CID 68882838

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

2-[(2S)-2-ethoxy-3-[4-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]phenyl]propoxy]benzoic acid (PubChem CID 68882838) has the molecular formula C29H29NO6 and a molecular weight of 487.55 g/mol. Its IUPAC name is 2-[(2S)-2-ethoxy-3-[4-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]phenyl]propoxy]benzoic acid.

Molecular Properties

• Compound Name: 2-[(2S)-2-ethoxy-3-[4-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]phenyl]propoxy]benzoic acid
• PubChem CID: 68882838
• Molecular Formula: C29H29NO6
• Molecular Weight: 487.55 g/mol
• Exact Mass: 487.20
• IUPAC Name: 2-[(2S)-2-ethoxy-3-[4-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]phenyl]propoxy]benzoic acid
• SMILES: CCO[C@H](COc1ccccc1C(=O)O)Cc1ccc(OCc2nc(-c3ccccc3)oc2C)cc1
• InChI: InChI=1S/C29H29NO6/c1-3-33-24(18-35-27-12-8-7-11-25(27)29(31)32)17-21-13-15-23(16-14-21)34-19-26-20(2)36-28(30-26)22-9-5-4-6-10-22/h4-16,24H,3,17-19H2,1-2H3,(H,31,32)/t24-/m0/s1
• InChIKey: HXAYHYDRBKLISO-DEOSSOPVSA-N
• XLogP: 5.95
• 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	5.95
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 2-[(2S)-2-ethoxy-3-[4-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]phenyl]propoxy]benzoic acid (CID 68882838) is 2-[(2S)-2-ethoxy-3-[4-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]phenyl]propoxy]benzoic acid.

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

The canonical SMILES for 2-[(2S)-2-ethoxy-3-[4-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]phenyl]propoxy]benzoic acid is CCO[C@H](COc1ccccc1C(=O)O)Cc1ccc(OCc2nc(-c3ccccc3)oc2C)cc1.

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

The InChIKey is HXAYHYDRBKLISO-DEOSSOPVSA-N. The full InChI is InChI=1S/C29H29NO6/c1-3-33-24(18-35-27-12-8-7-11-25(27)29(31)32)17-21-13-15-23(16-14-21)34-19-26-20(2)36-28(30-26)22-9-5-4-6-10-22/h4-16,24H,3,17-19H2,1-2H3,(H,31,32)/t24-/m0/s1.

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

2-[(2S)-2-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 5.95, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2S)-2-ethoxy-3-[4-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]phenyl]propoxy]benzoic acid is sourced from PubChem (CID 68882838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).