2-[4-(2,4-dichlorophenyl)-2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)methyl]-3-oxo-1,2,4-oxadiazolidin-5-yl]propanoic acid

C22H22Cl2N2O5 — CID 57361710

About 2-[4-(2,4-dichlorophenyl)-2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)methyl]-3-oxo-1,2,4-oxadiazolidin-5-yl]propanoic acid

2-[4-(2,4-dichlorophenyl)-2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)methyl]-3-oxo-1,2,4-oxadiazolidin-5-yl]propanoic acid (PubChem CID 57361710) has the molecular formula C22H22Cl2N2O5 and a molecular weight of 465.33 g/mol. Its IUPAC name is 2-[4-(2,4-dichlorophenyl)-2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)methyl]-3-oxo-1,2,4-oxadiazolidin-5-yl]propanoic acid.

Molecular Properties

• Compound Name: 2-[4-(2,4-dichlorophenyl)-2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)methyl]-3-oxo-1,2,4-oxadiazolidin-5-yl]propanoic acid
• PubChem CID: 57361710
• Molecular Formula: C22H22Cl2N2O5
• Molecular Weight: 465.33 g/mol
• Exact Mass: 464.09
• IUPAC Name: 2-[4-(2,4-dichlorophenyl)-2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)methyl]-3-oxo-1,2,4-oxadiazolidin-5-yl]propanoic acid
• SMILES: CC(C(=O)O)C1ON(Cc2cccc3c2OC(C)(C)C3)C(=O)N1c1ccc(Cl)cc1Cl
• InChI: InChI=1S/C22H22Cl2N2O5/c1-12(20(27)28)19-26(17-8-7-15(23)9-16(17)24)21(29)25(31-19)11-14-6-4-5-13-10-22(2,3)30-18(13)14/h4-9,12,19H,10-11H2,1-3H3,(H,27,28)
• InChIKey: KCVLUSFLXGTWRE-UHFFFAOYSA-N
• XLogP: 5.13
• TPSA: 79.31 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	465.33
LogP ≤ 5	5.13
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 2-[4-(2,4-dichlorophenyl)-2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)methyl]-3-oxo-1,2,4-oxadiazolidin-5-yl]propanoic acid?

The IUPAC name of 2-[4-(2,4-dichlorophenyl)-2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)methyl]-3-oxo-1,2,4-oxadiazolidin-5-yl]propanoic acid (CID 57361710) is 2-[4-(2,4-dichlorophenyl)-2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)methyl]-3-oxo-1,2,4-oxadiazolidin-5-yl]propanoic acid.

What is the SMILES notation for 2-[4-(2,4-dichlorophenyl)-2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)methyl]-3-oxo-1,2,4-oxadiazolidin-5-yl]propanoic acid?

The canonical SMILES for 2-[4-(2,4-dichlorophenyl)-2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)methyl]-3-oxo-1,2,4-oxadiazolidin-5-yl]propanoic acid is CC(C(=O)O)C1ON(Cc2cccc3c2OC(C)(C)C3)C(=O)N1c1ccc(Cl)cc1Cl.

What is the InChIKey of 2-[4-(2,4-dichlorophenyl)-2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)methyl]-3-oxo-1,2,4-oxadiazolidin-5-yl]propanoic acid?

The InChIKey is KCVLUSFLXGTWRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22Cl2N2O5/c1-12(20(27)28)19-26(17-8-7-15(23)9-16(17)24)21(29)25(31-19)11-14-6-4-5-13-10-22(2,3)30-18(13)14/h4-9,12,19H,10-11H2,1-3H3,(H,27,28).

What are the key properties of 2-[4-(2,4-dichlorophenyl)-2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)methyl]-3-oxo-1,2,4-oxadiazolidin-5-yl]propanoic acid?

2-[4-(2,4-dichlorophenyl)-2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)methyl]-3-oxo-1,2,4-oxadiazolidin-5-yl]propanoic acid has a molecular weight of 465.33 g/mol, XLogP of 5.13, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-(2,4-dichlorophenyl)-2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)methyl]-3-oxo-1,2,4-oxadiazolidin-5-yl]propanoic acid is sourced from PubChem (CID 57361710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).