2-[1-[4-(2,6-dichlorobenzoyl)oxyphenyl]-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]imidazole-1-carboxylic acid

C25H25Cl2N3O6 — CID 67441166

IUPAC2-[1-[4-(2,6-dichlorobenzoyl)oxyphenyl]-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]imidazole-1-carboxylic acid
SMILESCN(CC(c1ccc(OC(=O)c2c(Cl)cccc2Cl)cc1)c1nccn1C(=O)O)C(=O)OC(C)(C)C
InChIInChI=1S/C25H25Cl2N3O6/c1-25(2,3)36-24(34)29(4)14-17(21-28-12-13-30(21)23(32)33)15-8-10-16(11-9-15)35-22(31)20-18(26)6-5-7-19(20)27/h5-13,17H,14H2,1-4H3,(H,32,33)
InChIKeyUFQCLIVJXSESPO-UHFFFAOYSA-N
MW534.40 g/mol
LogP5.93
Rot. Bonds6

About 2-[1-[4-(2,6-dichlorobenzoyl)oxyphenyl]-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]imidazole-1-carboxylic acid

2-[1-[4-(2,6-dichlorobenzoyl)oxyphenyl]-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]imidazole-1-carboxylic acid (PubChem CID 67441166) has the molecular formula C25H25Cl2N3O6 and a molecular weight of 534.40 g/mol. Its IUPAC name is 2-[1-[4-(2,6-dichlorobenzoyl)oxyphenyl]-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]imidazole-1-carboxylic acid.

Molecular Properties

Compound Name2-[1-[4-(2,6-dichlorobenzoyl)oxyphenyl]-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]imidazole-1-carboxylic acid
PubChem CID67441166
Molecular FormulaC25H25Cl2N3O6
Molecular Weight534.40 g/mol
Exact Mass533.11
IUPAC Name2-[1-[4-(2,6-dichlorobenzoyl)oxyphenyl]-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]imidazole-1-carboxylic acid
SMILESCN(CC(c1ccc(OC(=O)c2c(Cl)cccc2Cl)cc1)c1nccn1C(=O)O)C(=O)OC(C)(C)C
InChIInChI=1S/C25H25Cl2N3O6/c1-25(2,3)36-24(34)29(4)14-17(21-28-12-13-30(21)23(32)33)15-8-10-16(11-9-15)35-22(31)20-18(26)6-5-7-19(20)27/h5-13,17H,14H2,1-4H3,(H,32,33)
InChIKeyUFQCLIVJXSESPO-UHFFFAOYSA-N
XLogP5.93
TPSA110.96 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.40
LogP ≤ 55.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 2-[1-[4-(2,6-dichlorobenzoyl)oxyphenyl]-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]imidazole-1-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[1-[4-(2,6-dichlorobenzoyl)oxyphenyl]-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]imidazole-1-carboxylic acid?
The IUPAC name of 2-[1-[4-(2,6-dichlorobenzoyl)oxyphenyl]-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]imidazole-1-carboxylic acid (CID 67441166) is 2-[1-[4-(2,6-dichlorobenzoyl)oxyphenyl]-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]imidazole-1-carboxylic acid.
What is the SMILES notation for 2-[1-[4-(2,6-dichlorobenzoyl)oxyphenyl]-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]imidazole-1-carboxylic acid?
The canonical SMILES for 2-[1-[4-(2,6-dichlorobenzoyl)oxyphenyl]-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]imidazole-1-carboxylic acid is CN(CC(c1ccc(OC(=O)c2c(Cl)cccc2Cl)cc1)c1nccn1C(=O)O)C(=O)OC(C)(C)C.
What is the InChIKey of 2-[1-[4-(2,6-dichlorobenzoyl)oxyphenyl]-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]imidazole-1-carboxylic acid?
The InChIKey is UFQCLIVJXSESPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25Cl2N3O6/c1-25(2,3)36-24(34)29(4)14-17(21-28-12-13-30(21)23(32)33)15-8-10-16(11-9-15)35-22(31)20-18(26)6-5-7-19(20)27/h5-13,17H,14H2,1-4H3,(H,32,33).
What are the key properties of 2-[1-[4-(2,6-dichlorobenzoyl)oxyphenyl]-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]imidazole-1-carboxylic acid?
2-[1-[4-(2,6-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-(2,6-dichlorobenzoyl)oxyphenyl]-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]imidazole-1-carboxylic acid is sourced from PubChem (CID 67441166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).