2-(2-tert-butyl-6-methylphenyl)-1,3-oxazole;2-(2-tert-butylphenyl)pyridine;1-(3-tert-butylphenyl)tetrazole;methane

C41H52N6O — CID 157469204

IUPAC2-(2-tert-butyl-6-methylphenyl)-1,3-oxazole;2-(2-tert-butylphenyl)pyridine;1-(3-tert-butylphenyl)tetrazole;methane
SMILESC.CC(C)(C)c1cccc(-n2cnnn2)c1.CC(C)(C)c1ccccc1-c1ccccn1.Cc1cccc(C(C)(C)C)c1-c1ncco1
InChIInChI=1S/C15H17N.C14H17NO.C11H14N4.CH4/c1-15(2,3)13-9-5-4-8-12(13)14-10-6-7-11-16-14;1-10-6-5-7-11(14(2,3)4)12(10)13-15-8-9-16-13;1-11(2,3)9-5-4-6-10(7-9)15-8-12-13-14-15;/h4-11H,1-3H3;5-9H,1-4H3;4-8H,1-3H3;1H4
InChIKeyBUVDYFLYGRDYBZ-UHFFFAOYSA-N
MW644.91 g/mol
LogP10.59
Rot. Bonds3

About 2-(2-tert-butyl-6-methylphenyl)-1,3-oxazole;2-(2-tert-butylphenyl)pyridine;1-(3-tert-butylphenyl)tetrazole;methane

2-(2-tert-butyl-6-methylphenyl)-1,3-oxazole;2-(2-tert-butylphenyl)pyridine;1-(3-tert-butylphenyl)tetrazole;methane (PubChem CID 157469204) has the molecular formula C41H52N6O and a molecular weight of 644.91 g/mol. Its IUPAC name is 2-(2-tert-butyl-6-methylphenyl)-1,3-oxazole;2-(2-tert-butylphenyl)pyridine;1-(3-tert-butylphenyl)tetrazole;methane.

Molecular Properties

Compound Name2-(2-tert-butyl-6-methylphenyl)-1,3-oxazole;2-(2-tert-butylphenyl)pyridine;1-(3-tert-butylphenyl)tetrazole;methane
PubChem CID157469204
Molecular FormulaC41H52N6O
Molecular Weight644.91 g/mol
Exact Mass644.42
IUPAC Name2-(2-tert-butyl-6-methylphenyl)-1,3-oxazole;2-(2-tert-butylphenyl)pyridine;1-(3-tert-butylphenyl)tetrazole;methane
SMILESC.CC(C)(C)c1cccc(-n2cnnn2)c1.CC(C)(C)c1ccccc1-c1ccccn1.Cc1cccc(C(C)(C)C)c1-c1ncco1
InChIInChI=1S/C15H17N.C14H17NO.C11H14N4.CH4/c1-15(2,3)13-9-5-4-8-12(13)14-10-6-7-11-16-14;1-10-6-5-7-11(14(2,3)4)12(10)13-15-8-9-16-13;1-11(2,3)9-5-4-6-10(7-9)15-8-12-13-14-15;/h4-11H,1-3H3;5-9H,1-4H3;4-8H,1-3H3;1H4
InChIKeyBUVDYFLYGRDYBZ-UHFFFAOYSA-N
XLogP10.59
TPSA82.52 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500644.91
LogP ≤ 510.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

5-fluoro-4-N-(1-methyl-3-phenylpyrazol-5-yl)-2-N-[3-(1,3-oxazol-2-yl)phenyl]pyrimidine-2,4-diamine
CID 60007903
2-[2-[1-[4-Tert-butyl-2-(tetrazol-1-yl)phenyl]-2-methylpropan-2-yl]-6-fluorophenyl]-1,3-oxazole
CID 170122320
2-Phenyl-1,3-oxazole;1-phenylpyrazole;2-phenylpyridine
CID 69189734
2-[4-phenyl-2-pyridin-2-yl-3-(2H-tetrazol-5-yl)naphthalen-1-yl]-1,3-oxazole
CID 140997323
2-[3-[2,5-Dimethyl-5-[3-(1,2,4-triazol-1-yl)phenyl]hexan-2-yl]-2-methylphenyl]-1,3-oxazole
CID 156135126
2-[3-[1-[1-(3-Tert-butylphenyl)pyrazol-4-yl]-2-methylpropan-2-yl]-2-methylphenyl]-1,3-oxazole
CID 156156788
2-[6-[4-[(2R)-1-methoxypropan-2-yl]-1,2,4-triazol-3-yl]-2-pyridinyl]-5-(2-methylphenyl)-1,3-oxazole
CID 156470893
2-[6-[4-(1-Methoxypropan-2-yl)-1,2,4-triazol-3-yl]-2-pyridinyl]-5-(2-methylphenyl)-1,3-oxazole
CID 156470895
2-(2-Tert-butyl-6-fluorophenyl)-1,3-oxazole;2-(2-tert-butylphenyl)pyridine;1-(3-tert-butylphenyl)tetrazole
CID 160514653
2-(3-Tert-butyl-2-methylphenyl)-1,3-oxazole;1-(3-tert-butylphenyl)imidazole;1-(3-tert-butylphenyl)pyrazole;1-(3-tert-butylphenyl)-1,2,4-triazole;methane
CID 160897901
2-(2-Tert-butyl-6-methylphenyl)-1,3-oxazole;2-(2-tert-butylphenyl)pyridine;1-(3-tert-butylphenyl)tetrazole
CID 168415979
(1-Phenyltetrazol-5-yl)methyl 2-[5-(4-methylphenyl)-1,3-oxazol-2-yl]benzoate
CID 24501424

Frequently Asked Questions

What is the IUPAC name of 2-(2-tert-butyl-6-methylphenyl)-1,3-oxazole;2-(2-tert-butylphenyl)pyridine;1-(3-tert-butylphenyl)tetrazole;methane?
The IUPAC name of 2-(2-tert-butyl-6-methylphenyl)-1,3-oxazole;2-(2-tert-butylphenyl)pyridine;1-(3-tert-butylphenyl)tetrazole;methane (CID 157469204) is 2-(2-tert-butyl-6-methylphenyl)-1,3-oxazole;2-(2-tert-butylphenyl)pyridine;1-(3-tert-butylphenyl)tetrazole;methane.
What is the SMILES notation for 2-(2-tert-butyl-6-methylphenyl)-1,3-oxazole;2-(2-tert-butylphenyl)pyridine;1-(3-tert-butylphenyl)tetrazole;methane?
The canonical SMILES for 2-(2-tert-butyl-6-methylphenyl)-1,3-oxazole;2-(2-tert-butylphenyl)pyridine;1-(3-tert-butylphenyl)tetrazole;methane is C.CC(C)(C)c1cccc(-n2cnnn2)c1.CC(C)(C)c1ccccc1-c1ccccn1.Cc1cccc(C(C)(C)C)c1-c1ncco1.
What is the InChIKey of 2-(2-tert-butyl-6-methylphenyl)-1,3-oxazole;2-(2-tert-butylphenyl)pyridine;1-(3-tert-butylphenyl)tetrazole;methane?
The InChIKey is BUVDYFLYGRDYBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N.C14H17NO.C11H14N4.CH4/c1-15(2,3)13-9-5-4-8-12(13)14-10-6-7-11-16-14;1-10-6-5-7-11(14(2,3)4)12(10)13-15-8-9-16-13;1-11(2,3)9-5-4-6-10(7-9)15-8-12-13-14-15;/h4-11H,1-3H3;5-9H,1-4H3;4-8H,1-3H3;1H4.
What are the key properties of 2-(2-tert-butyl-6-methylphenyl)-1,3-oxazole;2-(2-tert-butylphenyl)pyridine;1-(3-tert-butylphenyl)tetrazole;methane?
2-(2-tert-butyl-6-methylphenyl)-1,3-oxazole;2-(2-tert-butylphenyl)pyridine;1-(3-tert-butylphenyl)tetrazole;methane has a molecular weight of 644.91 g/mol, XLogP of 10.59, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-tert-butyl-6-methylphenyl)-1,3-oxazole;2-(2-tert-butylphenyl)pyridine;1-(3-tert-butylphenyl)tetrazole;methane is sourced from PubChem (CID 157469204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).