2-[5-bromo-2-(3-phenylprop-2-enoxy)phenyl]-5-tert-butyl-1,3-benzoxazole

C26H24BrNO2 — CID 68525287

IUPAC2-[5-bromo-2-(3-phenylprop-2-enoxy)phenyl]-5-tert-butyl-1,3-benzoxazole
SMILESCC(C)(C)c1ccc2oc(-c3cc(Br)ccc3OCC=Cc3ccccc3)nc2c1
InChIInChI=1S/C26H24BrNO2/c1-26(2,3)19-11-13-24-22(16-19)28-25(30-24)21-17-20(27)12-14-23(21)29-15-7-10-18-8-5-4-6-9-18/h4-14,16-17H,15H2,1-3H3
InChIKeyKYCMJEBPOPRJCG-UHFFFAOYSA-N
MW462.39 g/mol
LogP7.65
Rot. Bonds5

About 2-[5-bromo-2-(3-phenylprop-2-enoxy)phenyl]-5-tert-butyl-1,3-benzoxazole

2-[5-bromo-2-(3-phenylprop-2-enoxy)phenyl]-5-tert-butyl-1,3-benzoxazole (PubChem CID 68525287) has the molecular formula C26H24BrNO2 and a molecular weight of 462.39 g/mol. Its IUPAC name is 2-[5-bromo-2-(3-phenylprop-2-enoxy)phenyl]-5-tert-butyl-1,3-benzoxazole.

Molecular Properties

Compound Name2-[5-bromo-2-(3-phenylprop-2-enoxy)phenyl]-5-tert-butyl-1,3-benzoxazole
PubChem CID68525287
Molecular FormulaC26H24BrNO2
Molecular Weight462.39 g/mol
Exact Mass461.10
IUPAC Name2-[5-bromo-2-(3-phenylprop-2-enoxy)phenyl]-5-tert-butyl-1,3-benzoxazole
SMILESCC(C)(C)c1ccc2oc(-c3cc(Br)ccc3OCC=Cc3ccccc3)nc2c1
InChIInChI=1S/C26H24BrNO2/c1-26(2,3)19-11-13-24-22(16-19)28-25(30-24)21-17-20(27)12-14-23(21)29-15-7-10-18-8-5-4-6-9-18/h4-14,16-17H,15H2,1-3H3
InChIKeyKYCMJEBPOPRJCG-UHFFFAOYSA-N
XLogP7.65
TPSA35.26 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.39
LogP ≤ 57.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-[5-bromo-2-(3-phenylprop-2-enoxy)phenyl]-5-methyl-1,3-benzoxazole
CID 68525175
4-bromo-2-(5-tert-butyl-1,3-benzoxazol-2-yl)aniline
CID 63539691
5-tert-butyl-2-[4-(5-tert-butyl-1,3-benzoxazol-2-yl)naphthalen-1-yl]-1,3-benzoxazole
CID 18381170
5-tert-butyl-2-(2-methylphenyl)-1,3-benzoxazole
CID 46085757
5-bromo-2-(3-tert-butylphenyl)-1,3-benzoxazole
CID 172609477
(1S)-1-[4-bromo-2-[(E)-3-phenylprop-2-enoxy]phenyl]ethanol
CID 102949116
2-(4-bromo-2-ethoxyphenyl)-1,3-benzoxazole
CID 135333421
(1S)-1-[4-bromo-2-[(E)-3-phenylprop-2-enoxy]phenyl]ethanamine
CID 102947278
2-(1,3-benzoxazol-2-yl)-6-(5-tert-butyl-1,3-benzoxazol-2-yl)-4-phenoxyphenol
CID 147817807
2-(4-bromo-2-phenylmethoxyphenyl)-1,3-benzoxazole
CID 121392545
2-bromo-7-[(E)-3-phenylprop-2-enoxy]naphthalene
CID 132821616
1-tert-butyl-2-(3-phenylprop-2-enoxy)benzene
CID 77053007

Frequently Asked Questions

What is the IUPAC name of 2-[5-bromo-2-(3-phenylprop-2-enoxy)phenyl]-5-tert-butyl-1,3-benzoxazole?
The IUPAC name of 2-[5-bromo-2-(3-phenylprop-2-enoxy)phenyl]-5-tert-butyl-1,3-benzoxazole (CID 68525287) is 2-[5-bromo-2-(3-phenylprop-2-enoxy)phenyl]-5-tert-butyl-1,3-benzoxazole.
What is the SMILES notation for 2-[5-bromo-2-(3-phenylprop-2-enoxy)phenyl]-5-tert-butyl-1,3-benzoxazole?
The canonical SMILES for 2-[5-bromo-2-(3-phenylprop-2-enoxy)phenyl]-5-tert-butyl-1,3-benzoxazole is CC(C)(C)c1ccc2oc(-c3cc(Br)ccc3OCC=Cc3ccccc3)nc2c1.
What is the InChIKey of 2-[5-bromo-2-(3-phenylprop-2-enoxy)phenyl]-5-tert-butyl-1,3-benzoxazole?
The InChIKey is KYCMJEBPOPRJCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24BrNO2/c1-26(2,3)19-11-13-24-22(16-19)28-25(30-24)21-17-20(27)12-14-23(21)29-15-7-10-18-8-5-4-6-9-18/h4-14,16-17H,15H2,1-3H3.
What are the key properties of 2-[5-bromo-2-(3-phenylprop-2-enoxy)phenyl]-5-tert-butyl-1,3-benzoxazole?
2-[5-bromo-2-(3-phenylprop-2-enoxy)phenyl]-5-tert-butyl-1,3-benzoxazole has a molecular weight of 462.39 g/mol, XLogP of 7.65, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-bromo-2-(3-phenylprop-2-enoxy)phenyl]-5-tert-butyl-1,3-benzoxazole is sourced from PubChem (CID 68525287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).