methyl 3-[(4-tert-butylphenyl)methylamino]-5-(2,4-dichlorophenyl)-1,2-oxazole-4-carboxylate

C22H22Cl2N2O3 — CID 162657262

IUPACmethyl 3-[(4-tert-butylphenyl)methylamino]-5-(2,4-dichlorophenyl)-1,2-oxazole-4-carboxylate
SMILESCOC(=O)c1c(NCc2ccc(C(C)(C)C)cc2)noc1-c1ccc(Cl)cc1Cl
InChIInChI=1S/C22H22Cl2N2O3/c1-22(2,3)14-7-5-13(6-8-14)12-25-20-18(21(27)28-4)19(29-26-20)16-10-9-15(23)11-17(16)24/h5-11H,12H2,1-4H3,(H,25,26)
InChIKeyHBKXCGZBRIPLNF-UHFFFAOYSA-N
MW433.34 g/mol
LogP6.34
Rot. Bonds5

About methyl 3-[(4-tert-butylphenyl)methylamino]-5-(2,4-dichlorophenyl)-1,2-oxazole-4-carboxylate

methyl 3-[(4-tert-butylphenyl)methylamino]-5-(2,4-dichlorophenyl)-1,2-oxazole-4-carboxylate (PubChem CID 162657262) has the molecular formula C22H22Cl2N2O3 and a molecular weight of 433.34 g/mol. Its IUPAC name is methyl 3-[(4-tert-butylphenyl)methylamino]-5-(2,4-dichlorophenyl)-1,2-oxazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 3-[(4-tert-butylphenyl)methylamino]-5-(2,4-dichlorophenyl)-1,2-oxazole-4-carboxylate
PubChem CID162657262
Molecular FormulaC22H22Cl2N2O3
Molecular Weight433.34 g/mol
Exact Mass432.10
IUPAC Namemethyl 3-[(4-tert-butylphenyl)methylamino]-5-(2,4-dichlorophenyl)-1,2-oxazole-4-carboxylate
SMILESCOC(=O)c1c(NCc2ccc(C(C)(C)C)cc2)noc1-c1ccc(Cl)cc1Cl
InChIInChI=1S/C22H22Cl2N2O3/c1-22(2,3)14-7-5-13(6-8-14)12-25-20-18(21(27)28-4)19(29-26-20)16-10-9-15(23)11-17(16)24/h5-11H,12H2,1-4H3,(H,25,26)
InChIKeyHBKXCGZBRIPLNF-UHFFFAOYSA-N
XLogP6.34
TPSA64.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.34
LogP ≤ 56.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl 3-[(4-tert-butylphenyl)methylamino]-5-(2,4-dichlorophenyl)-1,2-oxazole-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 methyl 3-[(4-tert-butylphenyl)methylamino]-5-(2,4-dichlorophenyl)-1,2-oxazole-4-carboxylate?
The IUPAC name of methyl 3-[(4-tert-butylphenyl)methylamino]-5-(2,4-dichlorophenyl)-1,2-oxazole-4-carboxylate (CID 162657262) is methyl 3-[(4-tert-butylphenyl)methylamino]-5-(2,4-dichlorophenyl)-1,2-oxazole-4-carboxylate.
What is the SMILES notation for methyl 3-[(4-tert-butylphenyl)methylamino]-5-(2,4-dichlorophenyl)-1,2-oxazole-4-carboxylate?
The canonical SMILES for methyl 3-[(4-tert-butylphenyl)methylamino]-5-(2,4-dichlorophenyl)-1,2-oxazole-4-carboxylate is COC(=O)c1c(NCc2ccc(C(C)(C)C)cc2)noc1-c1ccc(Cl)cc1Cl.
What is the InChIKey of methyl 3-[(4-tert-butylphenyl)methylamino]-5-(2,4-dichlorophenyl)-1,2-oxazole-4-carboxylate?
The InChIKey is HBKXCGZBRIPLNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22Cl2N2O3/c1-22(2,3)14-7-5-13(6-8-14)12-25-20-18(21(27)28-4)19(29-26-20)16-10-9-15(23)11-17(16)24/h5-11H,12H2,1-4H3,(H,25,26).
What are the key properties of methyl 3-[(4-tert-butylphenyl)methylamino]-5-(2,4-dichlorophenyl)-1,2-oxazole-4-carboxylate?
methyl 3-[(4-tert-butylphenyl)methylamino]-5-(2,4-dichlorophenyl)-1,2-oxazole-4-carboxylate has a molecular weight of 433.34 g/mol, XLogP of 6.34, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(4-tert-butylphenyl)methylamino]-5-(2,4-dichlorophenyl)-1,2-oxazole-4-carboxylate is sourced from PubChem (CID 162657262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).