2,2-dimethylpropanoyloxymethyl 5-[4-(4-chlorophenyl)anilino]-3-tritylimidazole-4-carboxylate

C41H36ClN3O4 — CID 161183423

IUPAC2,2-dimethylpropanoyloxymethyl 5-[4-(4-chlorophenyl)anilino]-3-tritylimidazole-4-carboxylate
SMILESCC(C)(C)C(=O)OCOC(=O)c1c(Nc2ccc(-c3ccc(Cl)cc3)cc2)ncn1C(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C41H36ClN3O4/c1-40(2,3)39(47)49-28-48-38(46)36-37(44-35-25-21-30(22-26-35)29-19-23-34(42)24-20-29)43-27-45(36)41(31-13-7-4-8-14-31,32-15-9-5-10-16-32)33-17-11-6-12-18-33/h4-27,44H,28H2,1-3H3
InChIKeyDOCQFJBSSHSVBC-UHFFFAOYSA-N
MW670.21 g/mol
LogP9.49
Rot. Bonds10

About 2,2-dimethylpropanoyloxymethyl 5-[4-(4-chlorophenyl)anilino]-3-tritylimidazole-4-carboxylate

2,2-dimethylpropanoyloxymethyl 5-[4-(4-chlorophenyl)anilino]-3-tritylimidazole-4-carboxylate (PubChem CID 161183423) has the molecular formula C41H36ClN3O4 and a molecular weight of 670.21 g/mol. Its IUPAC name is 2,2-dimethylpropanoyloxymethyl 5-[4-(4-chlorophenyl)anilino]-3-tritylimidazole-4-carboxylate.

Molecular Properties

Compound Name2,2-dimethylpropanoyloxymethyl 5-[4-(4-chlorophenyl)anilino]-3-tritylimidazole-4-carboxylate
PubChem CID161183423
Molecular FormulaC41H36ClN3O4
Molecular Weight670.21 g/mol
Exact Mass669.24
IUPAC Name2,2-dimethylpropanoyloxymethyl 5-[4-(4-chlorophenyl)anilino]-3-tritylimidazole-4-carboxylate
SMILESCC(C)(C)C(=O)OCOC(=O)c1c(Nc2ccc(-c3ccc(Cl)cc3)cc2)ncn1C(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C41H36ClN3O4/c1-40(2,3)39(47)49-28-48-38(46)36-37(44-35-25-21-30(22-26-35)29-19-23-34(42)24-20-29)43-27-45(36)41(31-13-7-4-8-14-31,32-15-9-5-10-16-32)33-17-11-6-12-18-33/h4-27,44H,28H2,1-3H3
InChIKeyDOCQFJBSSHSVBC-UHFFFAOYSA-N
XLogP9.49
TPSA82.45 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500670.21
LogP ≤ 59.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Analyze 2,2-dimethylpropanoyloxymethyl 5-[4-(4-chlorophenyl)anilino]-3-tritylimidazole-4-carboxylate 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 2,2-dimethylpropanoyloxymethyl 5-[4-(4-chlorophenyl)anilino]-3-tritylimidazole-4-carboxylate?
The IUPAC name of 2,2-dimethylpropanoyloxymethyl 5-[4-(4-chlorophenyl)anilino]-3-tritylimidazole-4-carboxylate (CID 161183423) is 2,2-dimethylpropanoyloxymethyl 5-[4-(4-chlorophenyl)anilino]-3-tritylimidazole-4-carboxylate.
What is the SMILES notation for 2,2-dimethylpropanoyloxymethyl 5-[4-(4-chlorophenyl)anilino]-3-tritylimidazole-4-carboxylate?
The canonical SMILES for 2,2-dimethylpropanoyloxymethyl 5-[4-(4-chlorophenyl)anilino]-3-tritylimidazole-4-carboxylate is CC(C)(C)C(=O)OCOC(=O)c1c(Nc2ccc(-c3ccc(Cl)cc3)cc2)ncn1C(c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of 2,2-dimethylpropanoyloxymethyl 5-[4-(4-chlorophenyl)anilino]-3-tritylimidazole-4-carboxylate?
The InChIKey is DOCQFJBSSHSVBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H36ClN3O4/c1-40(2,3)39(47)49-28-48-38(46)36-37(44-35-25-21-30(22-26-35)29-19-23-34(42)24-20-29)43-27-45(36)41(31-13-7-4-8-14-31,32-15-9-5-10-16-32)33-17-11-6-12-18-33/h4-27,44H,28H2,1-3H3.
What are the key properties of 2,2-dimethylpropanoyloxymethyl 5-[4-(4-chlorophenyl)anilino]-3-tritylimidazole-4-carboxylate?
2,2-dimethylpropanoyloxymethyl 5-[4-(4-chlorophenyl)anilino]-3-tritylimidazole-4-carboxylate has a molecular weight of 670.21 g/mol, XLogP of 9.49, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethylpropanoyloxymethyl 5-[4-(4-chlorophenyl)anilino]-3-tritylimidazole-4-carboxylate is sourced from PubChem (CID 161183423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).