3-[3-(4-tert-butylphenyl)-1,2-oxazol-5-yl]-1-(2,5-dichloro-3-pyridinyl)propan-1-one

C21H20Cl2N2O2 — CID 157192717

IUPAC3-[3-(4-tert-butylphenyl)-1,2-oxazol-5-yl]-1-(2,5-dichloro-3-pyridinyl)propan-1-one
SMILESCC(C)(C)c1ccc(-c2cc(CCC(=O)c3cc(Cl)cnc3Cl)on2)cc1
InChIInChI=1S/C21H20Cl2N2O2/c1-21(2,3)14-6-4-13(5-7-14)18-11-16(27-25-18)8-9-19(26)17-10-15(22)12-24-20(17)23/h4-7,10-12H,8-9H2,1-3H3
InChIKeyFATCIPOCEWZKIG-UHFFFAOYSA-N
MW403.31 g/mol
LogP6.16
Rot. Bonds5

About 3-[3-(4-tert-butylphenyl)-1,2-oxazol-5-yl]-1-(2,5-dichloro-3-pyridinyl)propan-1-one

3-[3-(4-tert-butylphenyl)-1,2-oxazol-5-yl]-1-(2,5-dichloro-3-pyridinyl)propan-1-one (PubChem CID 157192717) has the molecular formula C21H20Cl2N2O2 and a molecular weight of 403.31 g/mol. Its IUPAC name is 3-[3-(4-tert-butylphenyl)-1,2-oxazol-5-yl]-1-(2,5-dichloro-3-pyridinyl)propan-1-one.

Molecular Properties

Compound Name3-[3-(4-tert-butylphenyl)-1,2-oxazol-5-yl]-1-(2,5-dichloro-3-pyridinyl)propan-1-one
PubChem CID157192717
Molecular FormulaC21H20Cl2N2O2
Molecular Weight403.31 g/mol
Exact Mass402.09
IUPAC Name3-[3-(4-tert-butylphenyl)-1,2-oxazol-5-yl]-1-(2,5-dichloro-3-pyridinyl)propan-1-one
SMILESCC(C)(C)c1ccc(-c2cc(CCC(=O)c3cc(Cl)cnc3Cl)on2)cc1
InChIInChI=1S/C21H20Cl2N2O2/c1-21(2,3)14-6-4-13(5-7-14)18-11-16(27-25-18)8-9-19(26)17-10-15(22)12-24-20(17)23/h4-7,10-12H,8-9H2,1-3H3
InChIKeyFATCIPOCEWZKIG-UHFFFAOYSA-N
XLogP6.16
TPSA55.99 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.31
LogP ≤ 56.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[3-(4-tert-butylphenyl)-1,2-oxazol-5-yl]-1-(2,5-dichloro-3-pyridinyl)propan-1-one?
The IUPAC name of 3-[3-(4-tert-butylphenyl)-1,2-oxazol-5-yl]-1-(2,5-dichloro-3-pyridinyl)propan-1-one (CID 157192717) is 3-[3-(4-tert-butylphenyl)-1,2-oxazol-5-yl]-1-(2,5-dichloro-3-pyridinyl)propan-1-one.
What is the SMILES notation for 3-[3-(4-tert-butylphenyl)-1,2-oxazol-5-yl]-1-(2,5-dichloro-3-pyridinyl)propan-1-one?
The canonical SMILES for 3-[3-(4-tert-butylphenyl)-1,2-oxazol-5-yl]-1-(2,5-dichloro-3-pyridinyl)propan-1-one is CC(C)(C)c1ccc(-c2cc(CCC(=O)c3cc(Cl)cnc3Cl)on2)cc1.
What is the InChIKey of 3-[3-(4-tert-butylphenyl)-1,2-oxazol-5-yl]-1-(2,5-dichloro-3-pyridinyl)propan-1-one?
The InChIKey is FATCIPOCEWZKIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20Cl2N2O2/c1-21(2,3)14-6-4-13(5-7-14)18-11-16(27-25-18)8-9-19(26)17-10-15(22)12-24-20(17)23/h4-7,10-12H,8-9H2,1-3H3.
What are the key properties of 3-[3-(4-tert-butylphenyl)-1,2-oxazol-5-yl]-1-(2,5-dichloro-3-pyridinyl)propan-1-one?
3-[3-(4-tert-butylphenyl)-1,2-oxazol-5-yl]-1-(2,5-dichloro-3-pyridinyl)propan-1-one has a molecular weight of 403.31 g/mol, XLogP of 6.16, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(4-tert-butylphenyl)-1,2-oxazol-5-yl]-1-(2,5-dichloro-3-pyridinyl)propan-1-one is sourced from PubChem (CID 157192717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).