[2-[(2,5-dimethylphenoxy)methyl]-1,3-benzoxazol-6-yl]methanol

C17H17NO3 — CID 82357809

IUPAC[2-[(2,5-dimethylphenoxy)methyl]-1,3-benzoxazol-6-yl]methanol
SMILESCc1ccc(C)c(OCc2nc3ccc(CO)cc3o2)c1
InChIInChI=1S/C17H17NO3/c1-11-3-4-12(2)15(7-11)20-10-17-18-14-6-5-13(9-19)8-16(14)21-17/h3-8,19H,9-10H2,1-2H3
InChIKeyMPWLHVZZDJAIGA-UHFFFAOYSA-N
MW283.33 g/mol
LogP3.52
Rot. Bonds4

About [2-[(2,5-dimethylphenoxy)methyl]-1,3-benzoxazol-6-yl]methanol

[2-[(2,5-dimethylphenoxy)methyl]-1,3-benzoxazol-6-yl]methanol (PubChem CID 82357809) has the molecular formula C17H17NO3 and a molecular weight of 283.33 g/mol. Its IUPAC name is [2-[(2,5-dimethylphenoxy)methyl]-1,3-benzoxazol-6-yl]methanol.

Molecular Properties

Compound Name[2-[(2,5-dimethylphenoxy)methyl]-1,3-benzoxazol-6-yl]methanol
PubChem CID82357809
Molecular FormulaC17H17NO3
Molecular Weight283.33 g/mol
Exact Mass283.12
IUPAC Name[2-[(2,5-dimethylphenoxy)methyl]-1,3-benzoxazol-6-yl]methanol
SMILESCc1ccc(C)c(OCc2nc3ccc(CO)cc3o2)c1
InChIInChI=1S/C17H17NO3/c1-11-3-4-12(2)15(7-11)20-10-17-18-14-6-5-13(9-19)8-16(14)21-17/h3-8,19H,9-10H2,1-2H3
InChIKeyMPWLHVZZDJAIGA-UHFFFAOYSA-N
XLogP3.52
TPSA55.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.33
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [2-[(2,5-dimethylphenoxy)methyl]-1,3-benzoxazol-6-yl]methanol?
The IUPAC name of [2-[(2,5-dimethylphenoxy)methyl]-1,3-benzoxazol-6-yl]methanol (CID 82357809) is [2-[(2,5-dimethylphenoxy)methyl]-1,3-benzoxazol-6-yl]methanol.
What is the SMILES notation for [2-[(2,5-dimethylphenoxy)methyl]-1,3-benzoxazol-6-yl]methanol?
The canonical SMILES for [2-[(2,5-dimethylphenoxy)methyl]-1,3-benzoxazol-6-yl]methanol is Cc1ccc(C)c(OCc2nc3ccc(CO)cc3o2)c1.
What is the InChIKey of [2-[(2,5-dimethylphenoxy)methyl]-1,3-benzoxazol-6-yl]methanol?
The InChIKey is MPWLHVZZDJAIGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17NO3/c1-11-3-4-12(2)15(7-11)20-10-17-18-14-6-5-13(9-19)8-16(14)21-17/h3-8,19H,9-10H2,1-2H3.
What are the key properties of [2-[(2,5-dimethylphenoxy)methyl]-1,3-benzoxazol-6-yl]methanol?
[2-[(2,5-dimethylphenoxy)methyl]-1,3-benzoxazol-6-yl]methanol has a molecular weight of 283.33 g/mol, XLogP of 3.52, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(2,5-dimethylphenoxy)methyl]-1,3-benzoxazol-6-yl]methanol is sourced from PubChem (CID 82357809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).