5-[4-carboxy-3-[3-[diethoxy(methyl)silyl]propylcarbamoyl]phenyl]-2-[3-[diethoxy(methyl)silyl]propylcarbamoyl]benzoic acid

C32H48N2O10Si2 — CID 174032252

About 5-[4-carboxy-3-[3-[diethoxy(methyl)silyl]propylcarbamoyl]phenyl]-2-[3-[diethoxy(methyl)silyl]propylcarbamoyl]benzoic acid

5-[4-carboxy-3-[3-[diethoxy(methyl)silyl]propylcarbamoyl]phenyl]-2-[3-[diethoxy(methyl)silyl]propylcarbamoyl]benzoic acid (PubChem CID 174032252) has the molecular formula C32H48N2O10Si2 and a molecular weight of 676.91 g/mol. Its IUPAC name is 5-[4-carboxy-3-[3-[diethoxy(methyl)silyl]propylcarbamoyl]phenyl]-2-[3-[diethoxy(methyl)silyl]propylcarbamoyl]benzoic acid.

Molecular Properties

• Compound Name: 5-[4-carboxy-3-[3-[diethoxy(methyl)silyl]propylcarbamoyl]phenyl]-2-[3-[diethoxy(methyl)silyl]propylcarbamoyl]benzoic acid
• PubChem CID: 174032252
• Molecular Formula: C32H48N2O10Si2
• Molecular Weight: 676.91 g/mol
• Exact Mass: 676.28
• IUPAC Name: 5-[4-carboxy-3-[3-[diethoxy(methyl)silyl]propylcarbamoyl]phenyl]-2-[3-[diethoxy(methyl)silyl]propylcarbamoyl]benzoic acid
• SMILES: CCO[Si](C)(CCCNC(=O)c1ccc(-c2ccc(C(=O)O)c(C(=O)NCCC[Si](C)(OCC)OCC)c2)cc1C(=O)O)OCC
• InChI: InChI=1S/C32H48N2O10Si2/c1-7-41-45(5,42-8-2)19-11-17-33-29(35)25-15-13-24(22-28(25)32(39)40)23-14-16-26(31(37)38)27(21-23)30(36)34-18-12-20-46(6,43-9-3)44-10-4/h13-16,21-22H,7-12,17-20H2,1-6H3,(H,33,35)(H,34,36)(H,37,38)(H,39,40)
• InChIKey: HASYUACULISSQN-UHFFFAOYSA-N
• XLogP: 5.28
• TPSA: 169.72 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 21
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	676.91
LogP ≤ 5	5.28
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[4-carboxy-3-[3-[diethoxy(methyl)silyl]propylcarbamoyl]phenyl]-2-[3-[diethoxy(methyl)silyl]propylcarbamoyl]benzoic acid?

The IUPAC name of 5-[4-carboxy-3-[3-[diethoxy(methyl)silyl]propylcarbamoyl]phenyl]-2-[3-[diethoxy(methyl)silyl]propylcarbamoyl]benzoic acid (CID 174032252) is 5-[4-carboxy-3-[3-[diethoxy(methyl)silyl]propylcarbamoyl]phenyl]-2-[3-[diethoxy(methyl)silyl]propylcarbamoyl]benzoic acid.

What is the SMILES notation for 5-[4-carboxy-3-[3-[diethoxy(methyl)silyl]propylcarbamoyl]phenyl]-2-[3-[diethoxy(methyl)silyl]propylcarbamoyl]benzoic acid?

The canonical SMILES for 5-[4-carboxy-3-[3-[diethoxy(methyl)silyl]propylcarbamoyl]phenyl]-2-[3-[diethoxy(methyl)silyl]propylcarbamoyl]benzoic acid is CCO[Si](C)(CCCNC(=O)c1ccc(-c2ccc(C(=O)O)c(C(=O)NCCC[Si](C)(OCC)OCC)c2)cc1C(=O)O)OCC.

What is the InChIKey of 5-[4-carboxy-3-[3-[diethoxy(methyl)silyl]propylcarbamoyl]phenyl]-2-[3-[diethoxy(methyl)silyl]propylcarbamoyl]benzoic acid?

The InChIKey is HASYUACULISSQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H48N2O10Si2/c1-7-41-45(5,42-8-2)19-11-17-33-29(35)25-15-13-24(22-28(25)32(39)40)23-14-16-26(31(37)38)27(21-23)30(36)34-18-12-20-46(6,43-9-3)44-10-4/h13-16,21-22H,7-12,17-20H2,1-6H3,(H,33,35)(H,34,36)(H,37,38)(H,39,40).

What are the key properties of 5-[4-carboxy-3-[3-[diethoxy(methyl)silyl]propylcarbamoyl]phenyl]-2-[3-[diethoxy(methyl)silyl]propylcarbamoyl]benzoic acid?

5-[4-carboxy-3-[3-[diethoxy(methyl)silyl]propylcarbamoyl]phenyl]-2-[3-[diethoxy(methyl)silyl]propylcarbamoyl]benzoic acid has a molecular weight of 676.91 g/mol, XLogP of 5.28, 21 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4-carboxy-3-[3-[diethoxy(methyl)silyl]propylcarbamoyl]phenyl]-2-[3-[diethoxy(methyl)silyl]propylcarbamoyl]benzoic acid is sourced from PubChem (CID 174032252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).