2-(3-butoxy-4-hydroxyphenyl)-1,3-benzoxazol-6-ol

C17H17NO4 — CID 135454786

IUPAC2-(3-butoxy-4-hydroxyphenyl)-1,3-benzoxazol-6-ol
SMILESCCCCOc1cc(-c2nc3ccc(O)cc3o2)ccc1O
InChIInChI=1S/C17H17NO4/c1-2-3-8-21-16-9-11(4-7-14(16)20)17-18-13-6-5-12(19)10-15(13)22-17/h4-7,9-10,19-20H,2-3,8H2,1H3
InChIKeyBJVMSZRSXULFSB-UHFFFAOYSA-N
MW299.33 g/mol
LogP4.08
Rot. Bonds5

About 2-(3-butoxy-4-hydroxyphenyl)-1,3-benzoxazol-6-ol

2-(3-butoxy-4-hydroxyphenyl)-1,3-benzoxazol-6-ol (PubChem CID 135454786) has the molecular formula C17H17NO4 and a molecular weight of 299.33 g/mol. Its IUPAC name is 2-(3-butoxy-4-hydroxyphenyl)-1,3-benzoxazol-6-ol.

Molecular Properties

Compound Name2-(3-butoxy-4-hydroxyphenyl)-1,3-benzoxazol-6-ol
PubChem CID135454786
Molecular FormulaC17H17NO4
Molecular Weight299.33 g/mol
Exact Mass299.12
IUPAC Name2-(3-butoxy-4-hydroxyphenyl)-1,3-benzoxazol-6-ol
SMILESCCCCOc1cc(-c2nc3ccc(O)cc3o2)ccc1O
InChIInChI=1S/C17H17NO4/c1-2-3-8-21-16-9-11(4-7-14(16)20)17-18-13-6-5-12(19)10-15(13)22-17/h4-7,9-10,19-20H,2-3,8H2,1H3
InChIKeyBJVMSZRSXULFSB-UHFFFAOYSA-N
XLogP4.08
TPSA75.72 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.33
LogP ≤ 54.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(3-butoxy-4-hydroxyphenyl)-1,3-benzoxazol-6-ol?
The IUPAC name of 2-(3-butoxy-4-hydroxyphenyl)-1,3-benzoxazol-6-ol (CID 135454786) is 2-(3-butoxy-4-hydroxyphenyl)-1,3-benzoxazol-6-ol.
What is the SMILES notation for 2-(3-butoxy-4-hydroxyphenyl)-1,3-benzoxazol-6-ol?
The canonical SMILES for 2-(3-butoxy-4-hydroxyphenyl)-1,3-benzoxazol-6-ol is CCCCOc1cc(-c2nc3ccc(O)cc3o2)ccc1O.
What is the InChIKey of 2-(3-butoxy-4-hydroxyphenyl)-1,3-benzoxazol-6-ol?
The InChIKey is BJVMSZRSXULFSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17NO4/c1-2-3-8-21-16-9-11(4-7-14(16)20)17-18-13-6-5-12(19)10-15(13)22-17/h4-7,9-10,19-20H,2-3,8H2,1H3.
What are the key properties of 2-(3-butoxy-4-hydroxyphenyl)-1,3-benzoxazol-6-ol?
2-(3-butoxy-4-hydroxyphenyl)-1,3-benzoxazol-6-ol has a molecular weight of 299.33 g/mol, XLogP of 4.08, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-butoxy-4-hydroxyphenyl)-1,3-benzoxazol-6-ol is sourced from PubChem (CID 135454786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).