3-[5-[2-[5-ethyl-2-(4-hydroxyphenyl)-1,3-oxazol-4-yl]ethoxy]-2,3-dihydro-1H-inden-1-yl]propanoic acid

C25H27NO5 — CID 136659366

About 3-[5-[2-[5-ethyl-2-(4-hydroxyphenyl)-1,3-oxazol-4-yl]ethoxy]-2,3-dihydro-1H-inden-1-yl]propanoic acid

3-[5-[2-[5-ethyl-2-(4-hydroxyphenyl)-1,3-oxazol-4-yl]ethoxy]-2,3-dihydro-1H-inden-1-yl]propanoic acid (PubChem CID 136659366) has the molecular formula C25H27NO5 and a molecular weight of 421.49 g/mol. Its IUPAC name is 3-[5-[2-[5-ethyl-2-(4-hydroxyphenyl)-1,3-oxazol-4-yl]ethoxy]-2,3-dihydro-1H-inden-1-yl]propanoic acid.

Molecular Properties

• Compound Name: 3-[5-[2-[5-ethyl-2-(4-hydroxyphenyl)-1,3-oxazol-4-yl]ethoxy]-2,3-dihydro-1H-inden-1-yl]propanoic acid
• PubChem CID: 136659366
• Molecular Formula: C25H27NO5
• Molecular Weight: 421.49 g/mol
• Exact Mass: 421.19
• IUPAC Name: 3-[5-[2-[5-ethyl-2-(4-hydroxyphenyl)-1,3-oxazol-4-yl]ethoxy]-2,3-dihydro-1H-inden-1-yl]propanoic acid
• SMILES: CCc1oc(-c2ccc(O)cc2)nc1CCOc1ccc2c(c1)CCC2CCC(=O)O
• InChI: InChI=1S/C25H27NO5/c1-2-23-22(26-25(31-23)17-5-8-19(27)9-6-17)13-14-30-20-10-11-21-16(7-12-24(28)29)3-4-18(21)15-20/h5-6,8-11,15-16,27H,2-4,7,12-14H2,1H3,(H,28,29)
• InChIKey: JDZQKXALWTZECH-UHFFFAOYSA-N
• XLogP: 5.13
• TPSA: 92.79 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	421.49
LogP ≤ 5	5.13
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-[5-[2-[5-ethyl-2-(4-hydroxyphenyl)-1,3-oxazol-4-yl]ethoxy]-2,3-dihydro-1H-inden-1-yl]propanoic acid?

The IUPAC name of 3-[5-[2-[5-ethyl-2-(4-hydroxyphenyl)-1,3-oxazol-4-yl]ethoxy]-2,3-dihydro-1H-inden-1-yl]propanoic acid (CID 136659366) is 3-[5-[2-[5-ethyl-2-(4-hydroxyphenyl)-1,3-oxazol-4-yl]ethoxy]-2,3-dihydro-1H-inden-1-yl]propanoic acid.

What is the SMILES notation for 3-[5-[2-[5-ethyl-2-(4-hydroxyphenyl)-1,3-oxazol-4-yl]ethoxy]-2,3-dihydro-1H-inden-1-yl]propanoic acid?

The canonical SMILES for 3-[5-[2-[5-ethyl-2-(4-hydroxyphenyl)-1,3-oxazol-4-yl]ethoxy]-2,3-dihydro-1H-inden-1-yl]propanoic acid is CCc1oc(-c2ccc(O)cc2)nc1CCOc1ccc2c(c1)CCC2CCC(=O)O.

What is the InChIKey of 3-[5-[2-[5-ethyl-2-(4-hydroxyphenyl)-1,3-oxazol-4-yl]ethoxy]-2,3-dihydro-1H-inden-1-yl]propanoic acid?

The InChIKey is JDZQKXALWTZECH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27NO5/c1-2-23-22(26-25(31-23)17-5-8-19(27)9-6-17)13-14-30-20-10-11-21-16(7-12-24(28)29)3-4-18(21)15-20/h5-6,8-11,15-16,27H,2-4,7,12-14H2,1H3,(H,28,29).

What are the key properties of 3-[5-[2-[5-ethyl-2-(4-hydroxyphenyl)-1,3-oxazol-4-yl]ethoxy]-2,3-dihydro-1H-inden-1-yl]propanoic acid?

3-[5-[2-[5-ethyl-2-(4-hydroxyphenyl)-1,3-oxazol-4-yl]ethoxy]-2,3-dihydro-1H-inden-1-yl]propanoic acid has a molecular weight of 421.49 g/mol, XLogP of 5.13, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-[2-[5-ethyl-2-(4-hydroxyphenyl)-1,3-oxazol-4-yl]ethoxy]-2,3-dihydro-1H-inden-1-yl]propanoic acid is sourced from PubChem (CID 136659366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).