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

C17H16BrNO2 — CID 66459213

IUPAC2-[2-bromo-2-(3-methoxy-4-methylphenyl)ethyl]-1,3-benzoxazole
SMILESCOc1cc(C(Br)Cc2nc3ccccc3o2)ccc1C
InChIInChI=1S/C17H16BrNO2/c1-11-7-8-12(9-16(11)20-2)13(18)10-17-19-14-5-3-4-6-15(14)21-17/h3-9,13H,10H2,1-2H3
InChIKeyCRVJAOCWHFRTDH-UHFFFAOYSA-N
MW346.22 g/mol
LogP4.82
Rot. Bonds4

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

2-[2-bromo-2-(3-methoxy-4-methylphenyl)ethyl]-1,3-benzoxazole (PubChem CID 66459213) has the molecular formula C17H16BrNO2 and a molecular weight of 346.22 g/mol. Its IUPAC name is 2-[2-bromo-2-(3-methoxy-4-methylphenyl)ethyl]-1,3-benzoxazole.

Molecular Properties

Compound Name2-[2-bromo-2-(3-methoxy-4-methylphenyl)ethyl]-1,3-benzoxazole
PubChem CID66459213
Molecular FormulaC17H16BrNO2
Molecular Weight346.22 g/mol
Exact Mass345.04
IUPAC Name2-[2-bromo-2-(3-methoxy-4-methylphenyl)ethyl]-1,3-benzoxazole
SMILESCOc1cc(C(Br)Cc2nc3ccccc3o2)ccc1C
InChIInChI=1S/C17H16BrNO2/c1-11-7-8-12(9-16(11)20-2)13(18)10-17-19-14-5-3-4-6-15(14)21-17/h3-9,13H,10H2,1-2H3
InChIKeyCRVJAOCWHFRTDH-UHFFFAOYSA-N
XLogP4.82
TPSA35.26 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.22
LogP ≤ 54.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-bromo-2-(3-methoxy-4-methylphenyl)ethyl]-1,3-benzoxazole?
The IUPAC name of 2-[2-bromo-2-(3-methoxy-4-methylphenyl)ethyl]-1,3-benzoxazole (CID 66459213) is 2-[2-bromo-2-(3-methoxy-4-methylphenyl)ethyl]-1,3-benzoxazole.
What is the SMILES notation for 2-[2-bromo-2-(3-methoxy-4-methylphenyl)ethyl]-1,3-benzoxazole?
The canonical SMILES for 2-[2-bromo-2-(3-methoxy-4-methylphenyl)ethyl]-1,3-benzoxazole is COc1cc(C(Br)Cc2nc3ccccc3o2)ccc1C.
What is the InChIKey of 2-[2-bromo-2-(3-methoxy-4-methylphenyl)ethyl]-1,3-benzoxazole?
The InChIKey is CRVJAOCWHFRTDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16BrNO2/c1-11-7-8-12(9-16(11)20-2)13(18)10-17-19-14-5-3-4-6-15(14)21-17/h3-9,13H,10H2,1-2H3.
What are the key properties of 2-[2-bromo-2-(3-methoxy-4-methylphenyl)ethyl]-1,3-benzoxazole?
2-[2-bromo-2-(3-methoxy-4-methylphenyl)ethyl]-1,3-benzoxazole has a molecular weight of 346.22 g/mol, XLogP of 4.82, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-bromo-2-(3-methoxy-4-methylphenyl)ethyl]-1,3-benzoxazole is sourced from PubChem (CID 66459213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).