2-[4-(bromomethyl)phenyl]-5-phenyl-1,3-benzoxazole

C20H14BrNO — CID 50850862

IUPAC2-[4-(bromomethyl)phenyl]-5-phenyl-1,3-benzoxazole
SMILESBrCc1ccc(-c2nc3cc(-c4ccccc4)ccc3o2)cc1
InChIInChI=1S/C20H14BrNO/c21-13-14-6-8-16(9-7-14)20-22-18-12-17(10-11-19(18)23-20)15-4-2-1-3-5-15/h1-12H,13H2
InChIKeyCIDIPCIHQKLSPR-UHFFFAOYSA-N
MW364.24 g/mol
LogP6.06
Rot. Bonds3

About 2-[4-(bromomethyl)phenyl]-5-phenyl-1,3-benzoxazole

2-[4-(bromomethyl)phenyl]-5-phenyl-1,3-benzoxazole (PubChem CID 50850862) has the molecular formula C20H14BrNO and a molecular weight of 364.24 g/mol. Its IUPAC name is 2-[4-(bromomethyl)phenyl]-5-phenyl-1,3-benzoxazole.

Molecular Properties

Compound Name2-[4-(bromomethyl)phenyl]-5-phenyl-1,3-benzoxazole
PubChem CID50850862
Molecular FormulaC20H14BrNO
Molecular Weight364.24 g/mol
Exact Mass363.03
IUPAC Name2-[4-(bromomethyl)phenyl]-5-phenyl-1,3-benzoxazole
SMILESBrCc1ccc(-c2nc3cc(-c4ccccc4)ccc3o2)cc1
InChIInChI=1S/C20H14BrNO/c21-13-14-6-8-16(9-7-14)20-22-18-12-17(10-11-19(18)23-20)15-4-2-1-3-5-15/h1-12H,13H2
InChIKeyCIDIPCIHQKLSPR-UHFFFAOYSA-N
XLogP6.06
TPSA26.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500364.24
LogP ≤ 56.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-[4-(bromomethyl)phenyl]-5-chloro-1,3-benzoxazole
CID 14074210
4-(5-phenyl-1,3-benzoxazol-2-yl)aniline
CID 3933123
2-(3,5-dichlorophenyl)-5-phenyl-1,3-benzoxazole
CID 91678574
5-(2,2-dimethylpropyl)-2-phenyl-1,3-benzoxazole
CID 129228304
2-phenyl-N-(2-phenyl-1,3-benzoxazol-6-yl)-N-[4-(2-phenyl-1,3-benzoxazol-5-yl)phenyl]-1,3-benzoxazol-6-amine
CID 163575240
methyl 2-[4-(bromomethyl)phenyl]-1,3-benzoxazole-5-carboxylate
CID 23459189
N-phenyl-N-(4-phenylphenyl)-2-[4-(N-(4-phenylphenyl)anilino)phenyl]-1,3-benzoxazol-5-amine
CID 153395125
5-phenyl-2-pyridin-2-yl-1,3-benzoxazole
CID 132598032
2-methyl-5-(5-phenyl-1,3-benzoxazol-2-yl)aniline
CID 10266812
5-phenyl-2-[2-(5-phenyl-1,3-benzoxazol-2-yl)ethyl]-1,3-benzoxazole
CID 91675035
1,1'-biphenyl;1-(bromomethyl)-4-phenylbenzene
CID 174560327
6-[4-(4-bromophenyl)phenyl]-2-phenyl-1,3-benzoxazole
CID 170716750

Frequently Asked Questions

What is the IUPAC name of 2-[4-(bromomethyl)phenyl]-5-phenyl-1,3-benzoxazole?
The IUPAC name of 2-[4-(bromomethyl)phenyl]-5-phenyl-1,3-benzoxazole (CID 50850862) is 2-[4-(bromomethyl)phenyl]-5-phenyl-1,3-benzoxazole.
What is the SMILES notation for 2-[4-(bromomethyl)phenyl]-5-phenyl-1,3-benzoxazole?
The canonical SMILES for 2-[4-(bromomethyl)phenyl]-5-phenyl-1,3-benzoxazole is BrCc1ccc(-c2nc3cc(-c4ccccc4)ccc3o2)cc1.
What is the InChIKey of 2-[4-(bromomethyl)phenyl]-5-phenyl-1,3-benzoxazole?
The InChIKey is CIDIPCIHQKLSPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14BrNO/c21-13-14-6-8-16(9-7-14)20-22-18-12-17(10-11-19(18)23-20)15-4-2-1-3-5-15/h1-12H,13H2.
What are the key properties of 2-[4-(bromomethyl)phenyl]-5-phenyl-1,3-benzoxazole?
2-[4-(bromomethyl)phenyl]-5-phenyl-1,3-benzoxazole has a molecular weight of 364.24 g/mol, XLogP of 6.06, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(bromomethyl)phenyl]-5-phenyl-1,3-benzoxazole is sourced from PubChem (CID 50850862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).