5-methyl-2-(2-phenyl-1,3-benzoxazol-7-yl)benzaldehyde

C21H15NO2 — CID 145303189

IUPAC5-methyl-2-(2-phenyl-1,3-benzoxazol-7-yl)benzaldehyde
SMILESCc1ccc(-c2cccc3nc(-c4ccccc4)oc23)c(C=O)c1
InChIInChI=1S/C21H15NO2/c1-14-10-11-17(16(12-14)13-23)18-8-5-9-19-20(18)24-21(22-19)15-6-3-2-4-7-15/h2-13H,1H3
InChIKeyKJBLUCQAUZTPIN-UHFFFAOYSA-N
MW313.36 g/mol
LogP5.28
Rot. Bonds3

About 5-methyl-2-(2-phenyl-1,3-benzoxazol-7-yl)benzaldehyde

5-methyl-2-(2-phenyl-1,3-benzoxazol-7-yl)benzaldehyde (PubChem CID 145303189) has the molecular formula C21H15NO2 and a molecular weight of 313.36 g/mol. Its IUPAC name is 5-methyl-2-(2-phenyl-1,3-benzoxazol-7-yl)benzaldehyde.

Molecular Properties

Compound Name5-methyl-2-(2-phenyl-1,3-benzoxazol-7-yl)benzaldehyde
PubChem CID145303189
Molecular FormulaC21H15NO2
Molecular Weight313.36 g/mol
Exact Mass313.11
IUPAC Name5-methyl-2-(2-phenyl-1,3-benzoxazol-7-yl)benzaldehyde
SMILESCc1ccc(-c2cccc3nc(-c4ccccc4)oc23)c(C=O)c1
InChIInChI=1S/C21H15NO2/c1-14-10-11-17(16(12-14)13-23)18-8-5-9-19-20(18)24-21(22-19)15-6-3-2-4-7-15/h2-13H,1H3
InChIKeyKJBLUCQAUZTPIN-UHFFFAOYSA-N
XLogP5.28
TPSA43.10 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500313.36
LogP ≤ 55.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

7-methyl-2-(4-phenylphenyl)-1,3-benzoxazole
CID 15259011
2-[4-bromo-2-(2-phenyl-1,3-benzoxazol-7-yl)phenyl]propan-2-ol
CID 168832391
2-(4-dibenzothiophen-4-ylphenyl)-7-(4-methylphenyl)-1,3-benzoxazole
CID 67888447
7-bromo-2-(3-methylphenyl)-1,3-benzoxazole
CID 82233864
2-phenyl-7-[3-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]-1,3-benzoxazole
CID 146719610
N-phenyl-3-(2-phenyl-1,3-benzoxazol-7-yl)-N-(4-phenylphenyl)aniline
CID 176785674
7-tert-butyl-2-phenyl-1,3-benzoxazole
CID 175772707
2,7-bis(4-methylphenyl)-[1,3]benzoxazolo[7,6-g][1,3]benzoxazole
CID 118531011
2-[4-(1,3-benzoxazol-2-yl)phenyl]-6-methyl-1,3-benzoxazole;methanamine;6-methyl-2-phenyl-1,3-benzoxazole;2-(4-methylphenyl)-6-phenyl-[1,3]oxazolo[5,4-f][1,3]benzoxazole
CID 162036197
7-[4,6-di(carbazol-9-yl)pyrimidin-2-yl]-2-phenyl-1,3-benzoxazole
CID 170681499
5,7-dimethyl-2-[4-[(E)-2-(4-phenylphenyl)ethenyl]phenyl]-1,3-benzoxazole
CID 6441624
6-methyl-2-(3-methylphenyl)-1,3-benzoxazole
CID 17360080

Frequently Asked Questions

What is the IUPAC name of 5-methyl-2-(2-phenyl-1,3-benzoxazol-7-yl)benzaldehyde?
The IUPAC name of 5-methyl-2-(2-phenyl-1,3-benzoxazol-7-yl)benzaldehyde (CID 145303189) is 5-methyl-2-(2-phenyl-1,3-benzoxazol-7-yl)benzaldehyde.
What is the SMILES notation for 5-methyl-2-(2-phenyl-1,3-benzoxazol-7-yl)benzaldehyde?
The canonical SMILES for 5-methyl-2-(2-phenyl-1,3-benzoxazol-7-yl)benzaldehyde is Cc1ccc(-c2cccc3nc(-c4ccccc4)oc23)c(C=O)c1.
What is the InChIKey of 5-methyl-2-(2-phenyl-1,3-benzoxazol-7-yl)benzaldehyde?
The InChIKey is KJBLUCQAUZTPIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15NO2/c1-14-10-11-17(16(12-14)13-23)18-8-5-9-19-20(18)24-21(22-19)15-6-3-2-4-7-15/h2-13H,1H3.
What are the key properties of 5-methyl-2-(2-phenyl-1,3-benzoxazol-7-yl)benzaldehyde?
5-methyl-2-(2-phenyl-1,3-benzoxazol-7-yl)benzaldehyde has a molecular weight of 313.36 g/mol, XLogP of 5.28, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-2-(2-phenyl-1,3-benzoxazol-7-yl)benzaldehyde is sourced from PubChem (CID 145303189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).