3-[7-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]-2-phenylmethoxycarbonyl-1,3-dihydroisoindol-4-yl]propanoic acid

C31H30N2O6 — CID 11353006

About 3-[7-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]-2-phenylmethoxycarbonyl-1,3-dihydroisoindol-4-yl]propanoic acid

3-[7-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]-2-phenylmethoxycarbonyl-1,3-dihydroisoindol-4-yl]propanoic acid (PubChem CID 11353006) has the molecular formula C31H30N2O6 and a molecular weight of 526.59 g/mol. Its IUPAC name is 3-[7-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]-2-phenylmethoxycarbonyl-1,3-dihydroisoindol-4-yl]propanoic acid.

Molecular Properties

• Compound Name: 3-[7-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]-2-phenylmethoxycarbonyl-1,3-dihydroisoindol-4-yl]propanoic acid
• PubChem CID: 11353006
• Molecular Formula: C31H30N2O6
• Molecular Weight: 526.59 g/mol
• Exact Mass: 526.21
• IUPAC Name: 3-[7-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]-2-phenylmethoxycarbonyl-1,3-dihydroisoindol-4-yl]propanoic acid
• SMILES: Cc1oc(-c2ccccc2)nc1CCOc1ccc(CCC(=O)O)c2c1CN(C(=O)OCc1ccccc1)C2
• InChI: InChI=1S/C31H30N2O6/c1-21-27(32-30(39-21)24-10-6-3-7-11-24)16-17-37-28-14-12-23(13-15-29(34)35)25-18-33(19-26(25)28)31(36)38-20-22-8-4-2-5-9-22/h2-12,14H,13,15-20H2,1H3,(H,34,35)
• InChIKey: OGSCGXFQLBHUMZ-UHFFFAOYSA-N
• XLogP: 5.94
• TPSA: 102.10 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	526.59
LogP ≤ 5	5.94
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-[7-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]-2-phenylmethoxycarbonyl-1,3-dihydroisoindol-4-yl]propanoic acid?

The IUPAC name of 3-[7-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]-2-phenylmethoxycarbonyl-1,3-dihydroisoindol-4-yl]propanoic acid (CID 11353006) is 3-[7-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]-2-phenylmethoxycarbonyl-1,3-dihydroisoindol-4-yl]propanoic acid.

What is the SMILES notation for 3-[7-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]-2-phenylmethoxycarbonyl-1,3-dihydroisoindol-4-yl]propanoic acid?

The canonical SMILES for 3-[7-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]-2-phenylmethoxycarbonyl-1,3-dihydroisoindol-4-yl]propanoic acid is Cc1oc(-c2ccccc2)nc1CCOc1ccc(CCC(=O)O)c2c1CN(C(=O)OCc1ccccc1)C2.

What is the InChIKey of 3-[7-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]-2-phenylmethoxycarbonyl-1,3-dihydroisoindol-4-yl]propanoic acid?

The InChIKey is OGSCGXFQLBHUMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30N2O6/c1-21-27(32-30(39-21)24-10-6-3-7-11-24)16-17-37-28-14-12-23(13-15-29(34)35)25-18-33(19-26(25)28)31(36)38-20-22-8-4-2-5-9-22/h2-12,14H,13,15-20H2,1H3,(H,34,35).

What are the key properties of 3-[7-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]-2-phenylmethoxycarbonyl-1,3-dihydroisoindol-4-yl]propanoic acid?

3-[7-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]-2-phenylmethoxycarbonyl-1,3-dihydroisoindol-4-yl]propanoic acid has a molecular weight of 526.59 g/mol, XLogP of 5.94, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[7-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]-2-phenylmethoxycarbonyl-1,3-dihydroisoindol-4-yl]propanoic acid is sourced from PubChem (CID 11353006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).