5-tert-butyl-2-[(3-methylphenyl)methyl]-1,3-benzoxazole

C19H21NO — CID 53418563

IUPAC5-tert-butyl-2-[(3-methylphenyl)methyl]-1,3-benzoxazole
SMILESCc1cccc(Cc2nc3cc(C(C)(C)C)ccc3o2)c1
InChIInChI=1S/C19H21NO/c1-13-6-5-7-14(10-13)11-18-20-16-12-15(19(2,3)4)8-9-17(16)21-18/h5-10,12H,11H2,1-4H3
InChIKeyLKXWMGDXLMQBEI-UHFFFAOYSA-N
MW279.38 g/mol
LogP5.02
Rot. Bonds2

About 5-tert-butyl-2-[(3-methylphenyl)methyl]-1,3-benzoxazole

5-tert-butyl-2-[(3-methylphenyl)methyl]-1,3-benzoxazole (PubChem CID 53418563) has the molecular formula C19H21NO and a molecular weight of 279.38 g/mol. Its IUPAC name is 5-tert-butyl-2-[(3-methylphenyl)methyl]-1,3-benzoxazole.

Molecular Properties

Compound Name5-tert-butyl-2-[(3-methylphenyl)methyl]-1,3-benzoxazole
PubChem CID53418563
Molecular FormulaC19H21NO
Molecular Weight279.38 g/mol
Exact Mass279.16
IUPAC Name5-tert-butyl-2-[(3-methylphenyl)methyl]-1,3-benzoxazole
SMILESCc1cccc(Cc2nc3cc(C(C)(C)C)ccc3o2)c1
InChIInChI=1S/C19H21NO/c1-13-6-5-7-14(10-13)11-18-20-16-12-15(19(2,3)4)8-9-17(16)21-18/h5-10,12H,11H2,1-4H3
InChIKeyLKXWMGDXLMQBEI-UHFFFAOYSA-N
XLogP5.02
TPSA26.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500279.38
LogP ≤ 55.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

5-tert-butyl-2-[(5-tert-butyl-1,3-benzoxazol-2-yl)methyl]-1,3-benzoxazole
CID 23468006
5-tert-butyl-2-[(3-nitrophenyl)methyl]-1,3-benzoxazole
CID 53418564
1-(5-tert-butyl-1,3-benzoxazol-2-yl)-N-methylmethanamine
CID 43554598
2-(5-tert-butyl-1,3-benzoxazol-2-yl)acetonitrile;ethane
CID 145140669
2-[(4-tert-butylphenyl)methyl]-1,3-benzoxazole
CID 132966346
2-[[4-(chloromethyl)phenyl]methyl]-5-methyl-1,3-benzoxazole
CID 142008394
N-[(5-tert-butyl-1,3-benzoxazol-2-yl)methyl]propan-2-amine
CID 54924309
3-(5-tert-butyl-1,3-benzoxazol-2-yl)propanoic acid
CID 43554566
3-(5-tert-butyl-1,3-benzoxazol-2-yl)-2-methylpropan-1-amine
CID 81072191
5-tert-butyl-2-[(2,5-dimethoxyphenyl)methyl]-1,3-benzoxazole
CID 53418546
5-tert-butyl-2-(2,5-dimethylphenyl)-1,3-benzoxazole
CID 46089173
2-(methoxymethyl)-5-methyl-1,3-benzoxazole
CID 123289847

Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-2-[(3-methylphenyl)methyl]-1,3-benzoxazole?
The IUPAC name of 5-tert-butyl-2-[(3-methylphenyl)methyl]-1,3-benzoxazole (CID 53418563) is 5-tert-butyl-2-[(3-methylphenyl)methyl]-1,3-benzoxazole.
What is the SMILES notation for 5-tert-butyl-2-[(3-methylphenyl)methyl]-1,3-benzoxazole?
The canonical SMILES for 5-tert-butyl-2-[(3-methylphenyl)methyl]-1,3-benzoxazole is Cc1cccc(Cc2nc3cc(C(C)(C)C)ccc3o2)c1.
What is the InChIKey of 5-tert-butyl-2-[(3-methylphenyl)methyl]-1,3-benzoxazole?
The InChIKey is LKXWMGDXLMQBEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21NO/c1-13-6-5-7-14(10-13)11-18-20-16-12-15(19(2,3)4)8-9-17(16)21-18/h5-10,12H,11H2,1-4H3.
What are the key properties of 5-tert-butyl-2-[(3-methylphenyl)methyl]-1,3-benzoxazole?
5-tert-butyl-2-[(3-methylphenyl)methyl]-1,3-benzoxazole has a molecular weight of 279.38 g/mol, XLogP of 5.02, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-2-[(3-methylphenyl)methyl]-1,3-benzoxazole is sourced from PubChem (CID 53418563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).