2-[4-[(4-methylphenyl)methoxy]phenyl]-1,3-benzoxazole

C21H17NO2 — CID 91678637

IUPAC2-[4-[(4-methylphenyl)methoxy]phenyl]-1,3-benzoxazole
SMILESCc1ccc(COc2ccc(-c3nc4ccccc4o3)cc2)cc1
InChIInChI=1S/C21H17NO2/c1-15-6-8-16(9-7-15)14-23-18-12-10-17(11-13-18)21-22-19-4-2-3-5-20(19)24-21/h2-13H,14H2,1H3
InChIKeyJHLXREPURJKNEI-UHFFFAOYSA-N
MW315.37 g/mol
LogP5.38
Rot. Bonds4

About 2-[4-[(4-methylphenyl)methoxy]phenyl]-1,3-benzoxazole

2-[4-[(4-methylphenyl)methoxy]phenyl]-1,3-benzoxazole (PubChem CID 91678637) has the molecular formula C21H17NO2 and a molecular weight of 315.37 g/mol. Its IUPAC name is 2-[4-[(4-methylphenyl)methoxy]phenyl]-1,3-benzoxazole.

Molecular Properties

Compound Name2-[4-[(4-methylphenyl)methoxy]phenyl]-1,3-benzoxazole
PubChem CID91678637
Molecular FormulaC21H17NO2
Molecular Weight315.37 g/mol
Exact Mass315.13
IUPAC Name2-[4-[(4-methylphenyl)methoxy]phenyl]-1,3-benzoxazole
SMILESCc1ccc(COc2ccc(-c3nc4ccccc4o3)cc2)cc1
InChIInChI=1S/C21H17NO2/c1-15-6-8-16(9-7-15)14-23-18-12-10-17(11-13-18)21-22-19-4-2-3-5-20(19)24-21/h2-13H,14H2,1H3
InChIKeyJHLXREPURJKNEI-UHFFFAOYSA-N
XLogP5.38
TPSA35.26 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500315.37
LogP ≤ 55.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-[4-[(4-ethenylphenyl)methoxy]phenyl]-1,3-benzoxazole
CID 58943106
5-methyl-2-(4-phenylmethoxyphenyl)-1,3-benzoxazole;2-methylpropane
CID 90914876
5-[(4-methylphenyl)methoxy]-2-pyridin-3-yl-1,3-benzoxazole
CID 153469802
4-[[4-(5,6-dimethyl-1,3-benzoxazol-2-yl)phenoxy]methyl]aniline
CID 91678619
5-[[4-(1,3-benzoxazol-2-yl)phenoxy]methyl]-3H-1,3,4-oxadiazole-2-thione
CID 3033780
[4-[4-[4-(1,3-benzoxazol-2-yl)phenyl]phenoxy]phenyl]methanol
CID 58057288
2-[4-[(1,5-dimethyl-4-pyridin-4-ylpyrazol-3-yl)oxymethyl]phenyl]-1,3-benzoxazole
CID 70813177
1-methyl-4-[[4-[(4-methylphenoxy)methyl]phenoxy]methyl]benzene
CID 59641480
2-[4-(4-ethoxyphenyl)phenyl]-5-methyl-1,3-benzoxazole
CID 102448915
2-[4-(1,3-benzoxazol-2-yl)phenyl]acetamide
CID 21413791
3-[4-(1,3-benzoxazol-2-yl)phenyl]propyl 4-methylbenzenesulfonate
CID 19420776
2-[(4-phenylphenoxy)methyl]-1,3-benzoxazole
CID 4963555

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(4-methylphenyl)methoxy]phenyl]-1,3-benzoxazole?
The IUPAC name of 2-[4-[(4-methylphenyl)methoxy]phenyl]-1,3-benzoxazole (CID 91678637) is 2-[4-[(4-methylphenyl)methoxy]phenyl]-1,3-benzoxazole.
What is the SMILES notation for 2-[4-[(4-methylphenyl)methoxy]phenyl]-1,3-benzoxazole?
The canonical SMILES for 2-[4-[(4-methylphenyl)methoxy]phenyl]-1,3-benzoxazole is Cc1ccc(COc2ccc(-c3nc4ccccc4o3)cc2)cc1.
What is the InChIKey of 2-[4-[(4-methylphenyl)methoxy]phenyl]-1,3-benzoxazole?
The InChIKey is JHLXREPURJKNEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17NO2/c1-15-6-8-16(9-7-15)14-23-18-12-10-17(11-13-18)21-22-19-4-2-3-5-20(19)24-21/h2-13H,14H2,1H3.
What are the key properties of 2-[4-[(4-methylphenyl)methoxy]phenyl]-1,3-benzoxazole?
2-[4-[(4-methylphenyl)methoxy]phenyl]-1,3-benzoxazole has a molecular weight of 315.37 g/mol, XLogP of 5.38, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(4-methylphenyl)methoxy]phenyl]-1,3-benzoxazole is sourced from PubChem (CID 91678637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).