2-[1-[4-(3,4-dichlorobenzoyl)oxyphenyl]-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]imidazole-1-carboxylic acid

C25H25Cl2N3O6 — CID 67439615

About 2-[1-[4-(3,4-dichlorobenzoyl)oxyphenyl]-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]imidazole-1-carboxylic acid

2-[1-[4-(3,4-dichlorobenzoyl)oxyphenyl]-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]imidazole-1-carboxylic acid (PubChem CID 67439615) has the molecular formula C25H25Cl2N3O6 and a molecular weight of 534.40 g/mol. Its IUPAC name is 2-[1-[4-(3,4-dichlorobenzoyl)oxyphenyl]-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]imidazole-1-carboxylic acid.

Molecular Properties

• Compound Name: 2-[1-[4-(3,4-dichlorobenzoyl)oxyphenyl]-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]imidazole-1-carboxylic acid
• PubChem CID: 67439615
• Molecular Formula: C25H25Cl2N3O6
• Molecular Weight: 534.40 g/mol
• Exact Mass: 533.11
• IUPAC Name: 2-[1-[4-(3,4-dichlorobenzoyl)oxyphenyl]-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]imidazole-1-carboxylic acid
• SMILES: CN(CC(c1ccc(OC(=O)c2ccc(Cl)c(Cl)c2)cc1)c1nccn1C(=O)O)C(=O)OC(C)(C)C
• InChI: InChI=1S/C25H25Cl2N3O6/c1-25(2,3)36-24(34)29(4)14-18(21-28-11-12-30(21)23(32)33)15-5-8-17(9-6-15)35-22(31)16-7-10-19(26)20(27)13-16/h5-13,18H,14H2,1-4H3,(H,32,33)
• InChIKey: CQHBLLUFRJQCPF-UHFFFAOYSA-N
• XLogP: 5.93
• TPSA: 110.96 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	534.40
LogP ≤ 5	5.93
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[1-[4-(3,4-dichlorobenzoyl)oxyphenyl]-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]imidazole-1-carboxylic acid?

The IUPAC name of 2-[1-[4-(3,4-dichlorobenzoyl)oxyphenyl]-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]imidazole-1-carboxylic acid (CID 67439615) is 2-[1-[4-(3,4-dichlorobenzoyl)oxyphenyl]-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]imidazole-1-carboxylic acid.

What is the SMILES notation for 2-[1-[4-(3,4-dichlorobenzoyl)oxyphenyl]-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]imidazole-1-carboxylic acid?

The canonical SMILES for 2-[1-[4-(3,4-dichlorobenzoyl)oxyphenyl]-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]imidazole-1-carboxylic acid is CN(CC(c1ccc(OC(=O)c2ccc(Cl)c(Cl)c2)cc1)c1nccn1C(=O)O)C(=O)OC(C)(C)C.

What is the InChIKey of 2-[1-[4-(3,4-dichlorobenzoyl)oxyphenyl]-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]imidazole-1-carboxylic acid?

The InChIKey is CQHBLLUFRJQCPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25Cl2N3O6/c1-25(2,3)36-24(34)29(4)14-18(21-28-11-12-30(21)23(32)33)15-5-8-17(9-6-15)35-22(31)16-7-10-19(26)20(27)13-16/h5-13,18H,14H2,1-4H3,(H,32,33).

What are the key properties of 2-[1-[4-(3,4-dichlorobenzoyl)oxyphenyl]-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]imidazole-1-carboxylic acid?

2-[1-[4-(3,4-dichlorobenzoyl)oxyphenyl]-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]imidazole-1-carboxylic acid has a molecular weight of 534.40 g/mol, XLogP of 5.93, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-[4-(3,4-dichlorobenzoyl)oxyphenyl]-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]imidazole-1-carboxylic acid is sourced from PubChem (CID 67439615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).