1-[4-(2,4-dimethoxybenzoyl)oxyphenyl]-2-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]imidazol-1-ium-1-carboxylate

C27H31N3O8 — CID 67440596

About 1-[4-(2,4-dimethoxybenzoyl)oxyphenyl]-2-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]imidazol-1-ium-1-carboxylate

1-[4-(2,4-dimethoxybenzoyl)oxyphenyl]-2-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]imidazol-1-ium-1-carboxylate (PubChem CID 67440596) has the molecular formula C27H31N3O8 and a molecular weight of 525.56 g/mol. Its IUPAC name is 1-[4-(2,4-dimethoxybenzoyl)oxyphenyl]-2-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]imidazol-1-ium-1-carboxylate.

Molecular Properties

• Compound Name: 1-[4-(2,4-dimethoxybenzoyl)oxyphenyl]-2-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]imidazol-1-ium-1-carboxylate
• PubChem CID: 67440596
• Molecular Formula: C27H31N3O8
• Molecular Weight: 525.56 g/mol
• Exact Mass: 525.21
• IUPAC Name: 1-[4-(2,4-dimethoxybenzoyl)oxyphenyl]-2-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]imidazol-1-ium-1-carboxylate
• SMILES: COc1ccc(C(=O)Oc2ccc([N+]3(C(=O)[O-])C=CN=C3CCN(C)C(=O)OC(C)(C)C)cc2)c(OC)c1
• InChI: InChI=1S/C27H31N3O8/c1-27(2,3)38-25(32)29(4)15-13-23-28-14-16-30(23,26(33)34)18-7-9-19(10-8-18)37-24(31)21-12-11-20(35-5)17-22(21)36-6/h7-12,14,16-17H,13,15H2,1-6H3
• InChIKey: XYGBMFHKECLNMB-UHFFFAOYSA-N
• XLogP: 3.71
• TPSA: 126.79 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	525.56
LogP ≤ 5	3.71
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[4-(2,4-dimethoxybenzoyl)oxyphenyl]-2-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]imidazol-1-ium-1-carboxylate?

The IUPAC name of 1-[4-(2,4-dimethoxybenzoyl)oxyphenyl]-2-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]imidazol-1-ium-1-carboxylate (CID 67440596) is 1-[4-(2,4-dimethoxybenzoyl)oxyphenyl]-2-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]imidazol-1-ium-1-carboxylate.

What is the SMILES notation for 1-[4-(2,4-dimethoxybenzoyl)oxyphenyl]-2-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]imidazol-1-ium-1-carboxylate?

The canonical SMILES for 1-[4-(2,4-dimethoxybenzoyl)oxyphenyl]-2-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]imidazol-1-ium-1-carboxylate is COc1ccc(C(=O)Oc2ccc([N+]3(C(=O)[O-])C=CN=C3CCN(C)C(=O)OC(C)(C)C)cc2)c(OC)c1.

What is the InChIKey of 1-[4-(2,4-dimethoxybenzoyl)oxyphenyl]-2-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]imidazol-1-ium-1-carboxylate?

The InChIKey is XYGBMFHKECLNMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N3O8/c1-27(2,3)38-25(32)29(4)15-13-23-28-14-16-30(23,26(33)34)18-7-9-19(10-8-18)37-24(31)21-12-11-20(35-5)17-22(21)36-6/h7-12,14,16-17H,13,15H2,1-6H3.

What are the key properties of 1-[4-(2,4-dimethoxybenzoyl)oxyphenyl]-2-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]imidazol-1-ium-1-carboxylate?

1-[4-(2,4-dimethoxybenzoyl)oxyphenyl]-2-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]imidazol-1-ium-1-carboxylate has a molecular weight of 525.56 g/mol, XLogP of 3.71, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-(2,4-dimethoxybenzoyl)oxyphenyl]-2-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]imidazol-1-ium-1-carboxylate is sourced from PubChem (CID 67440596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).