2-[6-(4-methoxy-3,5-dimethylphenyl)-1,3-benzoxazol-2-yl]phenol

C22H19NO3 — CID 135921949

IUPAC2-[6-(4-methoxy-3,5-dimethylphenyl)-1,3-benzoxazol-2-yl]phenol
SMILESCOc1c(C)cc(-c2ccc3nc(-c4ccccc4O)oc3c2)cc1C
InChIInChI=1S/C22H19NO3/c1-13-10-16(11-14(2)21(13)25-3)15-8-9-18-20(12-15)26-22(23-18)17-6-4-5-7-19(17)24/h4-12,24H,1-3H3
InChIKeyZMUTXGVCCIEYMF-UHFFFAOYSA-N
MW345.40 g/mol
LogP5.49
Rot. Bonds3

About 2-[6-(4-methoxy-3,5-dimethylphenyl)-1,3-benzoxazol-2-yl]phenol

2-[6-(4-methoxy-3,5-dimethylphenyl)-1,3-benzoxazol-2-yl]phenol (PubChem CID 135921949) has the molecular formula C22H19NO3 and a molecular weight of 345.40 g/mol. Its IUPAC name is 2-[6-(4-methoxy-3,5-dimethylphenyl)-1,3-benzoxazol-2-yl]phenol.

Molecular Properties

Compound Name2-[6-(4-methoxy-3,5-dimethylphenyl)-1,3-benzoxazol-2-yl]phenol
PubChem CID135921949
Molecular FormulaC22H19NO3
Molecular Weight345.40 g/mol
Exact Mass345.14
IUPAC Name2-[6-(4-methoxy-3,5-dimethylphenyl)-1,3-benzoxazol-2-yl]phenol
SMILESCOc1c(C)cc(-c2ccc3nc(-c4ccccc4O)oc3c2)cc1C
InChIInChI=1S/C22H19NO3/c1-13-10-16(11-14(2)21(13)25-3)15-8-9-18-20(12-15)26-22(23-18)17-6-4-5-7-19(17)24/h4-12,24H,1-3H3
InChIKeyZMUTXGVCCIEYMF-UHFFFAOYSA-N
XLogP5.49
TPSA55.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500345.40
LogP ≤ 55.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[6-(4-methoxy-3,5-dimethylphenyl)-1,3-benzoxazol-2-yl]phenol?
The IUPAC name of 2-[6-(4-methoxy-3,5-dimethylphenyl)-1,3-benzoxazol-2-yl]phenol (CID 135921949) is 2-[6-(4-methoxy-3,5-dimethylphenyl)-1,3-benzoxazol-2-yl]phenol.
What is the SMILES notation for 2-[6-(4-methoxy-3,5-dimethylphenyl)-1,3-benzoxazol-2-yl]phenol?
The canonical SMILES for 2-[6-(4-methoxy-3,5-dimethylphenyl)-1,3-benzoxazol-2-yl]phenol is COc1c(C)cc(-c2ccc3nc(-c4ccccc4O)oc3c2)cc1C.
What is the InChIKey of 2-[6-(4-methoxy-3,5-dimethylphenyl)-1,3-benzoxazol-2-yl]phenol?
The InChIKey is ZMUTXGVCCIEYMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19NO3/c1-13-10-16(11-14(2)21(13)25-3)15-8-9-18-20(12-15)26-22(23-18)17-6-4-5-7-19(17)24/h4-12,24H,1-3H3.
What are the key properties of 2-[6-(4-methoxy-3,5-dimethylphenyl)-1,3-benzoxazol-2-yl]phenol?
2-[6-(4-methoxy-3,5-dimethylphenyl)-1,3-benzoxazol-2-yl]phenol has a molecular weight of 345.40 g/mol, XLogP of 5.49, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-(4-methoxy-3,5-dimethylphenyl)-1,3-benzoxazol-2-yl]phenol is sourced from PubChem (CID 135921949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).