2-[2-[4-[[2-ethoxy-7-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxycarbonyl]benzimidazol-1-yl]methyl]phenyl]phenyl]-2-oxoacetic acid

C30H24N2O9 — CID 19378981

About 2-[2-[4-[[2-ethoxy-7-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxycarbonyl]benzimidazol-1-yl]methyl]phenyl]phenyl]-2-oxoacetic acid

2-[2-[4-[[2-ethoxy-7-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxycarbonyl]benzimidazol-1-yl]methyl]phenyl]phenyl]-2-oxoacetic acid (PubChem CID 19378981) has the molecular formula C30H24N2O9 and a molecular weight of 556.53 g/mol. Its IUPAC name is 2-[2-[4-[[2-ethoxy-7-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxycarbonyl]benzimidazol-1-yl]methyl]phenyl]phenyl]-2-oxoacetic acid.

Molecular Properties

• Compound Name: 2-[2-[4-[[2-ethoxy-7-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxycarbonyl]benzimidazol-1-yl]methyl]phenyl]phenyl]-2-oxoacetic acid
• PubChem CID: 19378981
• Molecular Formula: C30H24N2O9
• Molecular Weight: 556.53 g/mol
• Exact Mass: 556.15
• IUPAC Name: 2-[2-[4-[[2-ethoxy-7-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxycarbonyl]benzimidazol-1-yl]methyl]phenyl]phenyl]-2-oxoacetic acid
• SMILES: CCOc1nc2cccc(C(=O)OCc3oc(=O)oc3C)c2n1Cc1ccc(-c2ccccc2C(=O)C(=O)O)cc1
• InChI: InChI=1S/C30H24N2O9/c1-3-38-29-31-23-10-6-9-22(28(36)39-16-24-17(2)40-30(37)41-24)25(23)32(29)15-18-11-13-19(14-12-18)20-7-4-5-8-21(20)26(33)27(34)35/h4-14H,3,15-16H2,1-2H3,(H,34,35)
• InChIKey: KWHXDLVEPOUDKK-UHFFFAOYSA-N
• XLogP: 4.63
• TPSA: 151.07 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	556.53
LogP ≤ 5	4.63
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-[[2-ethoxy-7-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxycarbonyl]benzimidazol-1-yl]methyl]phenyl]phenyl]-2-oxoacetic acid?

The IUPAC name of 2-[2-[4-[[2-ethoxy-7-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxycarbonyl]benzimidazol-1-yl]methyl]phenyl]phenyl]-2-oxoacetic acid (CID 19378981) is 2-[2-[4-[[2-ethoxy-7-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxycarbonyl]benzimidazol-1-yl]methyl]phenyl]phenyl]-2-oxoacetic acid.

What is the SMILES notation for 2-[2-[4-[[2-ethoxy-7-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxycarbonyl]benzimidazol-1-yl]methyl]phenyl]phenyl]-2-oxoacetic acid?

The canonical SMILES for 2-[2-[4-[[2-ethoxy-7-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxycarbonyl]benzimidazol-1-yl]methyl]phenyl]phenyl]-2-oxoacetic acid is CCOc1nc2cccc(C(=O)OCc3oc(=O)oc3C)c2n1Cc1ccc(-c2ccccc2C(=O)C(=O)O)cc1.

What is the InChIKey of 2-[2-[4-[[2-ethoxy-7-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxycarbonyl]benzimidazol-1-yl]methyl]phenyl]phenyl]-2-oxoacetic acid?

The InChIKey is KWHXDLVEPOUDKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H24N2O9/c1-3-38-29-31-23-10-6-9-22(28(36)39-16-24-17(2)40-30(37)41-24)25(23)32(29)15-18-11-13-19(14-12-18)20-7-4-5-8-21(20)26(33)27(34)35/h4-14H,3,15-16H2,1-2H3,(H,34,35).

What are the key properties of 2-[2-[4-[[2-ethoxy-7-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxycarbonyl]benzimidazol-1-yl]methyl]phenyl]phenyl]-2-oxoacetic acid?

2-[2-[4-[[2-ethoxy-7-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxycarbonyl]benzimidazol-1-yl]methyl]phenyl]phenyl]-2-oxoacetic acid has a molecular weight of 556.53 g/mol, XLogP of 4.63, 10 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[4-[[2-ethoxy-7-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxycarbonyl]benzimidazol-1-yl]methyl]phenyl]phenyl]-2-oxoacetic acid is sourced from PubChem (CID 19378981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).