[(E)-1-(2,5-dichlorophenyl)ethylideneamino] 3-tert-butyl-5-methyl-4H-1,2-oxazole-5-carboxylate

C17H20Cl2N2O3 — CID 167387513

IUPAC[(E)-1-(2,5-dichlorophenyl)ethylideneamino] 3-tert-butyl-5-methyl-4H-1,2-oxazole-5-carboxylate
SMILESC/C(=N\OC(=O)C1(C)CC(C(C)(C)C)=NO1)c1cc(Cl)ccc1Cl
InChIInChI=1S/C17H20Cl2N2O3/c1-10(12-8-11(18)6-7-13(12)19)20-23-15(22)17(5)9-14(21-24-17)16(2,3)4/h6-8H,9H2,1-5H3/b20-10+
InChIKeyIMWAVMMEWYRZQB-KEBDBYFISA-N
MW371.26 g/mol
LogP4.84
Rot. Bonds3

About [(E)-1-(2,5-dichlorophenyl)ethylideneamino] 3-tert-butyl-5-methyl-4H-1,2-oxazole-5-carboxylate

[(E)-1-(2,5-dichlorophenyl)ethylideneamino] 3-tert-butyl-5-methyl-4H-1,2-oxazole-5-carboxylate (PubChem CID 167387513) has the molecular formula C17H20Cl2N2O3 and a molecular weight of 371.26 g/mol. Its IUPAC name is [(E)-1-(2,5-dichlorophenyl)ethylideneamino] 3-tert-butyl-5-methyl-4H-1,2-oxazole-5-carboxylate.

Molecular Properties

Compound Name[(E)-1-(2,5-dichlorophenyl)ethylideneamino] 3-tert-butyl-5-methyl-4H-1,2-oxazole-5-carboxylate
PubChem CID167387513
Molecular FormulaC17H20Cl2N2O3
Molecular Weight371.26 g/mol
Exact Mass370.09
IUPAC Name[(E)-1-(2,5-dichlorophenyl)ethylideneamino] 3-tert-butyl-5-methyl-4H-1,2-oxazole-5-carboxylate
SMILESC/C(=N\OC(=O)C1(C)CC(C(C)(C)C)=NO1)c1cc(Cl)ccc1Cl
InChIInChI=1S/C17H20Cl2N2O3/c1-10(12-8-11(18)6-7-13(12)19)20-23-15(22)17(5)9-14(21-24-17)16(2,3)4/h6-8H,9H2,1-5H3/b20-10+
InChIKeyIMWAVMMEWYRZQB-KEBDBYFISA-N
XLogP4.84
TPSA60.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.26
LogP ≤ 54.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(E)-1-(2,5-dichlorophenyl)ethylideneamino] 3-tert-butyl-5-methyl-4H-1,2-oxazole-5-carboxylate?
The IUPAC name of [(E)-1-(2,5-dichlorophenyl)ethylideneamino] 3-tert-butyl-5-methyl-4H-1,2-oxazole-5-carboxylate (CID 167387513) is [(E)-1-(2,5-dichlorophenyl)ethylideneamino] 3-tert-butyl-5-methyl-4H-1,2-oxazole-5-carboxylate.
What is the SMILES notation for [(E)-1-(2,5-dichlorophenyl)ethylideneamino] 3-tert-butyl-5-methyl-4H-1,2-oxazole-5-carboxylate?
The canonical SMILES for [(E)-1-(2,5-dichlorophenyl)ethylideneamino] 3-tert-butyl-5-methyl-4H-1,2-oxazole-5-carboxylate is C/C(=N\OC(=O)C1(C)CC(C(C)(C)C)=NO1)c1cc(Cl)ccc1Cl.
What is the InChIKey of [(E)-1-(2,5-dichlorophenyl)ethylideneamino] 3-tert-butyl-5-methyl-4H-1,2-oxazole-5-carboxylate?
The InChIKey is IMWAVMMEWYRZQB-KEBDBYFISA-N. The full InChI is InChI=1S/C17H20Cl2N2O3/c1-10(12-8-11(18)6-7-13(12)19)20-23-15(22)17(5)9-14(21-24-17)16(2,3)4/h6-8H,9H2,1-5H3/b20-10+.
What are the key properties of [(E)-1-(2,5-dichlorophenyl)ethylideneamino] 3-tert-butyl-5-methyl-4H-1,2-oxazole-5-carboxylate?
[(E)-1-(2,5-dichlorophenyl)ethylideneamino] 3-tert-butyl-5-methyl-4H-1,2-oxazole-5-carboxylate has a molecular weight of 371.26 g/mol, XLogP of 4.84, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-1-(2,5-dichlorophenyl)ethylideneamino] 3-tert-butyl-5-methyl-4H-1,2-oxazole-5-carboxylate is sourced from PubChem (CID 167387513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).