4-[4-(1,3-benzoxazol-2-yl)-1-bromobutyl]phenol

C17H16BrNO2 — CID 67403844

IUPAC4-[4-(1,3-benzoxazol-2-yl)-1-bromobutyl]phenol
SMILESOc1ccc(C(Br)CCCc2nc3ccccc3o2)cc1
InChIInChI=1S/C17H16BrNO2/c18-14(12-8-10-13(20)11-9-12)4-3-7-17-19-15-5-1-2-6-16(15)21-17/h1-2,5-6,8-11,14,20H,3-4,7H2
InChIKeyBUWYQAIMJXXART-UHFFFAOYSA-N
MW346.22 g/mol
LogP4.99
Rot. Bonds5

About 4-[4-(1,3-benzoxazol-2-yl)-1-bromobutyl]phenol

4-[4-(1,3-benzoxazol-2-yl)-1-bromobutyl]phenol (PubChem CID 67403844) has the molecular formula C17H16BrNO2 and a molecular weight of 346.22 g/mol. Its IUPAC name is 4-[4-(1,3-benzoxazol-2-yl)-1-bromobutyl]phenol.

Molecular Properties

Compound Name4-[4-(1,3-benzoxazol-2-yl)-1-bromobutyl]phenol
PubChem CID67403844
Molecular FormulaC17H16BrNO2
Molecular Weight346.22 g/mol
Exact Mass345.04
IUPAC Name4-[4-(1,3-benzoxazol-2-yl)-1-bromobutyl]phenol
SMILESOc1ccc(C(Br)CCCc2nc3ccccc3o2)cc1
InChIInChI=1S/C17H16BrNO2/c18-14(12-8-10-13(20)11-9-12)4-3-7-17-19-15-5-1-2-6-16(15)21-17/h1-2,5-6,8-11,14,20H,3-4,7H2
InChIKeyBUWYQAIMJXXART-UHFFFAOYSA-N
XLogP4.99
TPSA46.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.22
LogP ≤ 54.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(2-bromo-2-phenylethyl)-1,3-benzoxazole
CID 66458807
2-[2-bromo-2-(4-chlorophenyl)ethyl]-1,3-benzoxazole
CID 66461240
2-[2-bromo-2-(4-ethylphenyl)ethyl]-1,3-benzoxazole
CID 66461030
2-pentyl-1,3-benzoxazole
CID 23425
5-(1,3-benzoxazol-2-yl)pentanenitrile
CID 121008202
2-[4-(1,3-benzoxazol-2-yl)butyl]pentanedioic acid
CID 152770832
6-(1,3-benzoxazol-2-yl)hexanoic acid
CID 18979147
3-(1,3-benzoxazol-2-yl)propanoic acid
CID 2474218
2-(3-methylbutyl)-1,3-benzoxazole;2-(2-methylpropyl)-1,3-benzoxazole
CID 177208287
2-(2-bromo-3,4-dimethylpentyl)-1,3-benzoxazole
CID 66460230
amino 4-(1,3-benzoxazol-2-yl)butanoate
CID 174418719
2-[2-bromo-2-(3-bromophenyl)ethyl]-1,3-benzoxazole
CID 66459827

Frequently Asked Questions

What is the IUPAC name of 4-[4-(1,3-benzoxazol-2-yl)-1-bromobutyl]phenol?
The IUPAC name of 4-[4-(1,3-benzoxazol-2-yl)-1-bromobutyl]phenol (CID 67403844) is 4-[4-(1,3-benzoxazol-2-yl)-1-bromobutyl]phenol.
What is the SMILES notation for 4-[4-(1,3-benzoxazol-2-yl)-1-bromobutyl]phenol?
The canonical SMILES for 4-[4-(1,3-benzoxazol-2-yl)-1-bromobutyl]phenol is Oc1ccc(C(Br)CCCc2nc3ccccc3o2)cc1.
What is the InChIKey of 4-[4-(1,3-benzoxazol-2-yl)-1-bromobutyl]phenol?
The InChIKey is BUWYQAIMJXXART-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16BrNO2/c18-14(12-8-10-13(20)11-9-12)4-3-7-17-19-15-5-1-2-6-16(15)21-17/h1-2,5-6,8-11,14,20H,3-4,7H2.
What are the key properties of 4-[4-(1,3-benzoxazol-2-yl)-1-bromobutyl]phenol?
4-[4-(1,3-benzoxazol-2-yl)-1-bromobutyl]phenol has a molecular weight of 346.22 g/mol, XLogP of 4.99, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(1,3-benzoxazol-2-yl)-1-bromobutyl]phenol is sourced from PubChem (CID 67403844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).