2-[4-[3-[2-(2,4-dichlorophenyl)-5-propan-2-yl-1,3-oxazol-4-yl]propanoyl]-2-methylphenoxy]butanoic acid

C26H27Cl2NO5 — CID 67417775

About 2-[4-[3-[2-(2,4-dichlorophenyl)-5-propan-2-yl-1,3-oxazol-4-yl]propanoyl]-2-methylphenoxy]butanoic acid

2-[4-[3-[2-(2,4-dichlorophenyl)-5-propan-2-yl-1,3-oxazol-4-yl]propanoyl]-2-methylphenoxy]butanoic acid (PubChem CID 67417775) has the molecular formula C26H27Cl2NO5 and a molecular weight of 504.41 g/mol. Its IUPAC name is 2-[4-[3-[2-(2,4-dichlorophenyl)-5-propan-2-yl-1,3-oxazol-4-yl]propanoyl]-2-methylphenoxy]butanoic acid.

Molecular Properties

• Compound Name: 2-[4-[3-[2-(2,4-dichlorophenyl)-5-propan-2-yl-1,3-oxazol-4-yl]propanoyl]-2-methylphenoxy]butanoic acid
• PubChem CID: 67417775
• Molecular Formula: C26H27Cl2NO5
• Molecular Weight: 504.41 g/mol
• Exact Mass: 503.13
• IUPAC Name: 2-[4-[3-[2-(2,4-dichlorophenyl)-5-propan-2-yl-1,3-oxazol-4-yl]propanoyl]-2-methylphenoxy]butanoic acid
• SMILES: CCC(Oc1ccc(C(=O)CCc2nc(-c3ccc(Cl)cc3Cl)oc2C(C)C)cc1C)C(=O)O
• InChI: InChI=1S/C26H27Cl2NO5/c1-5-22(26(31)32)33-23-11-6-16(12-15(23)4)21(30)10-9-20-24(14(2)3)34-25(29-20)18-8-7-17(27)13-19(18)28/h6-8,11-14,22H,5,9-10H2,1-4H3,(H,31,32)
• InChIKey: SRAITSDOWROLSJ-UHFFFAOYSA-N
• XLogP: 7.14
• TPSA: 89.63 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	504.41
LogP ≤ 5	7.14
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-[2-(2,4-dichlorophenyl)-5-propan-2-yl-1,3-oxazol-4-yl]propanoyl]-2-methylphenoxy]butanoic acid?

The IUPAC name of 2-[4-[3-[2-(2,4-dichlorophenyl)-5-propan-2-yl-1,3-oxazol-4-yl]propanoyl]-2-methylphenoxy]butanoic acid (CID 67417775) is 2-[4-[3-[2-(2,4-dichlorophenyl)-5-propan-2-yl-1,3-oxazol-4-yl]propanoyl]-2-methylphenoxy]butanoic acid.

What is the SMILES notation for 2-[4-[3-[2-(2,4-dichlorophenyl)-5-propan-2-yl-1,3-oxazol-4-yl]propanoyl]-2-methylphenoxy]butanoic acid?

The canonical SMILES for 2-[4-[3-[2-(2,4-dichlorophenyl)-5-propan-2-yl-1,3-oxazol-4-yl]propanoyl]-2-methylphenoxy]butanoic acid is CCC(Oc1ccc(C(=O)CCc2nc(-c3ccc(Cl)cc3Cl)oc2C(C)C)cc1C)C(=O)O.

What is the InChIKey of 2-[4-[3-[2-(2,4-dichlorophenyl)-5-propan-2-yl-1,3-oxazol-4-yl]propanoyl]-2-methylphenoxy]butanoic acid?

The InChIKey is SRAITSDOWROLSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27Cl2NO5/c1-5-22(26(31)32)33-23-11-6-16(12-15(23)4)21(30)10-9-20-24(14(2)3)34-25(29-20)18-8-7-17(27)13-19(18)28/h6-8,11-14,22H,5,9-10H2,1-4H3,(H,31,32).

What are the key properties of 2-[4-[3-[2-(2,4-dichlorophenyl)-5-propan-2-yl-1,3-oxazol-4-yl]propanoyl]-2-methylphenoxy]butanoic acid?

2-[4-[3-[2-(2,4-dichlorophenyl)-5-propan-2-yl-1,3-oxazol-4-yl]propanoyl]-2-methylphenoxy]butanoic acid has a molecular weight of 504.41 g/mol, XLogP of 7.14, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[3-[2-(2,4-dichlorophenyl)-5-propan-2-yl-1,3-oxazol-4-yl]propanoyl]-2-methylphenoxy]butanoic acid is sourced from PubChem (CID 67417775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).