2-[2-[2-[2-[2,3-dichloro-4-(2-methylidenebutanoyl)phenoxy]acetyl]oxypropanoyloxy]propanoyloxy]propanoic acid

C22H24Cl2O10 — CID 155159252

About 2-[2-[2-[2-[2,3-dichloro-4-(2-methylidenebutanoyl)phenoxy]acetyl]oxypropanoyloxy]propanoyloxy]propanoic acid

2-[2-[2-[2-[2,3-dichloro-4-(2-methylidenebutanoyl)phenoxy]acetyl]oxypropanoyloxy]propanoyloxy]propanoic acid (PubChem CID 155159252) has the molecular formula C22H24Cl2O10 and a molecular weight of 519.33 g/mol. Its IUPAC name is 2-[2-[2-[2-[2,3-dichloro-4-(2-methylidenebutanoyl)phenoxy]acetyl]oxypropanoyloxy]propanoyloxy]propanoic acid.

Molecular Properties

• Compound Name: 2-[2-[2-[2-[2,3-dichloro-4-(2-methylidenebutanoyl)phenoxy]acetyl]oxypropanoyloxy]propanoyloxy]propanoic acid
• PubChem CID: 155159252
• Molecular Formula: C22H24Cl2O10
• Molecular Weight: 519.33 g/mol
• Exact Mass: 518.07
• IUPAC Name: 2-[2-[2-[2-[2,3-dichloro-4-(2-methylidenebutanoyl)phenoxy]acetyl]oxypropanoyloxy]propanoyloxy]propanoic acid
• SMILES: C=C(CC)C(=O)c1ccc(OCC(=O)OC(C)C(=O)OC(C)C(=O)OC(C)C(=O)O)c(Cl)c1Cl
• InChI: InChI=1S/C22H24Cl2O10/c1-6-10(2)19(26)14-7-8-15(18(24)17(14)23)31-9-16(25)32-12(4)21(29)34-13(5)22(30)33-11(3)20(27)28/h7-8,11-13H,2,6,9H2,1,3-5H3,(H,27,28)
• InChIKey: LBPIPUJZXQNZSA-UHFFFAOYSA-N
• XLogP: 3.40
• TPSA: 142.50 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	519.33
LogP ≤ 5	3.40
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-[2-[2,3-dichloro-4-(2-methylidenebutanoyl)phenoxy]acetyl]oxypropanoyloxy]propanoyloxy]propanoic acid?

The IUPAC name of 2-[2-[2-[2-[2,3-dichloro-4-(2-methylidenebutanoyl)phenoxy]acetyl]oxypropanoyloxy]propanoyloxy]propanoic acid (CID 155159252) is 2-[2-[2-[2-[2,3-dichloro-4-(2-methylidenebutanoyl)phenoxy]acetyl]oxypropanoyloxy]propanoyloxy]propanoic acid.

What is the SMILES notation for 2-[2-[2-[2-[2,3-dichloro-4-(2-methylidenebutanoyl)phenoxy]acetyl]oxypropanoyloxy]propanoyloxy]propanoic acid?

The canonical SMILES for 2-[2-[2-[2-[2,3-dichloro-4-(2-methylidenebutanoyl)phenoxy]acetyl]oxypropanoyloxy]propanoyloxy]propanoic acid is C=C(CC)C(=O)c1ccc(OCC(=O)OC(C)C(=O)OC(C)C(=O)OC(C)C(=O)O)c(Cl)c1Cl.

What is the InChIKey of 2-[2-[2-[2-[2,3-dichloro-4-(2-methylidenebutanoyl)phenoxy]acetyl]oxypropanoyloxy]propanoyloxy]propanoic acid?

The InChIKey is LBPIPUJZXQNZSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24Cl2O10/c1-6-10(2)19(26)14-7-8-15(18(24)17(14)23)31-9-16(25)32-12(4)21(29)34-13(5)22(30)33-11(3)20(27)28/h7-8,11-13H,2,6,9H2,1,3-5H3,(H,27,28).

What are the key properties of 2-[2-[2-[2-[2,3-dichloro-4-(2-methylidenebutanoyl)phenoxy]acetyl]oxypropanoyloxy]propanoyloxy]propanoic acid?

2-[2-[2-[2-[2,3-dichloro-4-(2-methylidenebutanoyl)phenoxy]acetyl]oxypropanoyloxy]propanoyloxy]propanoic acid has a molecular weight of 519.33 g/mol, XLogP of 3.40, 12 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[2-[2-[2,3-dichloro-4-(2-methylidenebutanoyl)phenoxy]acetyl]oxypropanoyloxy]propanoyloxy]propanoic acid is sourced from PubChem (CID 155159252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).