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

C26H29N3O6 — CID 67440427

IUPAC2-[1-[4-(4-methylbenzoyl)oxyphenyl]-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]imidazole-1-carboxylic acid
SMILESCc1ccc(C(=O)Oc2ccc(C(CN(C)C(=O)OC(C)(C)C)c3nccn3C(=O)O)cc2)cc1
InChIInChI=1S/C26H29N3O6/c1-17-6-8-19(9-7-17)23(30)34-20-12-10-18(11-13-20)21(22-27-14-15-29(22)24(31)32)16-28(5)25(33)35-26(2,3)4/h6-15,21H,16H2,1-5H3,(H,31,32)
InChIKeyBMFBWNNLQYQPNT-UHFFFAOYSA-N
MW479.53 g/mol
LogP4.94
Rot. Bonds6

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

2-[1-[4-(4-methylbenzoyl)oxyphenyl]-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]imidazole-1-carboxylic acid (PubChem CID 67440427) has the molecular formula C26H29N3O6 and a molecular weight of 479.53 g/mol. Its IUPAC name is 2-[1-[4-(4-methylbenzoyl)oxyphenyl]-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]imidazole-1-carboxylic acid.

Molecular Properties

Compound Name2-[1-[4-(4-methylbenzoyl)oxyphenyl]-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]imidazole-1-carboxylic acid
PubChem CID67440427
Molecular FormulaC26H29N3O6
Molecular Weight479.53 g/mol
Exact Mass479.21
IUPAC Name2-[1-[4-(4-methylbenzoyl)oxyphenyl]-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]imidazole-1-carboxylic acid
SMILESCc1ccc(C(=O)Oc2ccc(C(CN(C)C(=O)OC(C)(C)C)c3nccn3C(=O)O)cc2)cc1
InChIInChI=1S/C26H29N3O6/c1-17-6-8-19(9-7-17)23(30)34-20-12-10-18(11-13-20)21(22-27-14-15-29(22)24(31)32)16-28(5)25(33)35-26(2,3)4/h6-15,21H,16H2,1-5H3,(H,31,32)
InChIKeyBMFBWNNLQYQPNT-UHFFFAOYSA-N
XLogP4.94
TPSA110.96 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.53
LogP ≤ 54.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 2-[1-[4-(4-methylbenzoyl)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

Related Compounds

2-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-1-[4-(4-phenylbenzoyl)oxyphenyl]ethyl]imidazole-1-carboxylic acid
CID 150560875
2-[1-[4-(3,4-dichlorobenzoyl)oxyphenyl]-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]imidazole-1-carboxylic acid
CID 67439615
2-[1-[4-(4-butylbenzoyl)oxyphenyl]-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]imidazole-1-carboxylic acid
CID 151672796
2-[1-[4-(2,6-dichlorobenzoyl)oxyphenyl]-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]imidazole-1-carboxylic acid
CID 67441166
2-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-1-[4-(2,4,6-trifluorobenzoyl)oxyphenyl]ethyl]imidazole-1-carboxylic acid
CID 67440380
tert-butyl N-[2-(4-bromophenyl)-2-(4-methylphenyl)ethyl]-N-methylcarbamate
CID 143373859
[4-[1-hydroxy-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]phenyl] 3-fluorobenzoate
CID 67441214
[4-(4-methylbenzoyl)oxyphenyl] 4-methylbenzoate
CID 576898
(4-methylphenyl) 4-propan-2-ylbenzoate
CID 1406523
phenyl 4-[(4-methylphenoxy)methoxy]benzoate
CID 21306270
methane;[4-(4-methylbenzoyl)oxyphenyl] 4-methylbenzoate;bis((4-methylphenyl) 4-methylbenzoate)
CID 157062010
[4-(4-methylphenyl)phenyl] 4-methylbenzoate
CID 3092081

Frequently Asked Questions

What is the IUPAC name of 2-[1-[4-(4-methylbenzoyl)oxyphenyl]-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]imidazole-1-carboxylic acid?
The IUPAC name of 2-[1-[4-(4-methylbenzoyl)oxyphenyl]-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]imidazole-1-carboxylic acid (CID 67440427) is 2-[1-[4-(4-methylbenzoyl)oxyphenyl]-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]imidazole-1-carboxylic acid.
What is the SMILES notation for 2-[1-[4-(4-methylbenzoyl)oxyphenyl]-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]imidazole-1-carboxylic acid?
The canonical SMILES for 2-[1-[4-(4-methylbenzoyl)oxyphenyl]-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]imidazole-1-carboxylic acid is Cc1ccc(C(=O)Oc2ccc(C(CN(C)C(=O)OC(C)(C)C)c3nccn3C(=O)O)cc2)cc1.
What is the InChIKey of 2-[1-[4-(4-methylbenzoyl)oxyphenyl]-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]imidazole-1-carboxylic acid?
The InChIKey is BMFBWNNLQYQPNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N3O6/c1-17-6-8-19(9-7-17)23(30)34-20-12-10-18(11-13-20)21(22-27-14-15-29(22)24(31)32)16-28(5)25(33)35-26(2,3)4/h6-15,21H,16H2,1-5H3,(H,31,32).
What are the key properties of 2-[1-[4-(4-methylbenzoyl)oxyphenyl]-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]imidazole-1-carboxylic acid?
2-[1-[4-(4-methylbenzoyl)oxyphenyl]-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]imidazole-1-carboxylic acid has a molecular weight of 479.53 g/mol, XLogP of 4.94, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[4-(4-methylbenzoyl)oxyphenyl]-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]imidazole-1-carboxylic acid is sourced from PubChem (CID 67440427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).