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

C23H18BrNO2 — CID 68525175

IUPAC2-[5-bromo-2-(3-phenylprop-2-enoxy)phenyl]-5-methyl-1,3-benzoxazole
SMILESCc1ccc2oc(-c3cc(Br)ccc3OCC=Cc3ccccc3)nc2c1
InChIInChI=1S/C23H18BrNO2/c1-16-9-11-22-20(14-16)25-23(27-22)19-15-18(24)10-12-21(19)26-13-5-8-17-6-3-2-4-7-17/h2-12,14-15H,13H2,1H3
InChIKeyJCYJHVWVIHSJNO-UHFFFAOYSA-N
MW420.31 g/mol
LogP6.66
Rot. Bonds5

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

2-[5-bromo-2-(3-phenylprop-2-enoxy)phenyl]-5-methyl-1,3-benzoxazole (PubChem CID 68525175) has the molecular formula C23H18BrNO2 and a molecular weight of 420.31 g/mol. Its IUPAC name is 2-[5-bromo-2-(3-phenylprop-2-enoxy)phenyl]-5-methyl-1,3-benzoxazole.

Molecular Properties

Compound Name2-[5-bromo-2-(3-phenylprop-2-enoxy)phenyl]-5-methyl-1,3-benzoxazole
PubChem CID68525175
Molecular FormulaC23H18BrNO2
Molecular Weight420.31 g/mol
Exact Mass419.05
IUPAC Name2-[5-bromo-2-(3-phenylprop-2-enoxy)phenyl]-5-methyl-1,3-benzoxazole
SMILESCc1ccc2oc(-c3cc(Br)ccc3OCC=Cc3ccccc3)nc2c1
InChIInChI=1S/C23H18BrNO2/c1-16-9-11-22-20(14-16)25-23(27-22)19-15-18(24)10-12-21(19)26-13-5-8-17-6-3-2-4-7-17/h2-12,14-15H,13H2,1H3
InChIKeyJCYJHVWVIHSJNO-UHFFFAOYSA-N
XLogP6.66
TPSA35.26 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.31
LogP ≤ 56.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-[5-bromo-2-(3-phenylprop-2-enoxy)phenyl]-5-tert-butyl-1,3-benzoxazole
CID 68525287
2-(5-bromo-2-chlorophenyl)-5-methyl-1,3-benzoxazole
CID 17307933
5-methyl-2-[2-(2-phenylethenyl)phenyl]-1,3-benzoxazole
CID 67188632
2-(5-bromo-2-fluorophenyl)-5-methyl-1,3-benzoxazole
CID 69068751
(1S)-1-[5-methyl-2-(3-phenylprop-2-enoxy)phenyl]ethanamine
CID 78936353
5-methyl-2-[(Z)-2-phenylethenyl]-1,3-benzoxazole
CID 95479673
5-methyl-2-(2-methylphenyl)-1,3-benzoxazole
CID 839364
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-(2,5-dimethoxyphenyl)-5-methyl-1,3-benzoxazole
CID 91684024
2-(4-bromo-2-phenylmethoxyphenyl)-1,3-benzoxazole
CID 121392545
2-bromo-7-[(E)-3-phenylprop-2-enoxy]naphthalene
CID 132821616

Frequently Asked Questions

What is the IUPAC name of 2-[5-bromo-2-(3-phenylprop-2-enoxy)phenyl]-5-methyl-1,3-benzoxazole?
The IUPAC name of 2-[5-bromo-2-(3-phenylprop-2-enoxy)phenyl]-5-methyl-1,3-benzoxazole (CID 68525175) is 2-[5-bromo-2-(3-phenylprop-2-enoxy)phenyl]-5-methyl-1,3-benzoxazole.
What is the SMILES notation for 2-[5-bromo-2-(3-phenylprop-2-enoxy)phenyl]-5-methyl-1,3-benzoxazole?
The canonical SMILES for 2-[5-bromo-2-(3-phenylprop-2-enoxy)phenyl]-5-methyl-1,3-benzoxazole is Cc1ccc2oc(-c3cc(Br)ccc3OCC=Cc3ccccc3)nc2c1.
What is the InChIKey of 2-[5-bromo-2-(3-phenylprop-2-enoxy)phenyl]-5-methyl-1,3-benzoxazole?
The InChIKey is JCYJHVWVIHSJNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18BrNO2/c1-16-9-11-22-20(14-16)25-23(27-22)19-15-18(24)10-12-21(19)26-13-5-8-17-6-3-2-4-7-17/h2-12,14-15H,13H2,1H3.
What are the key properties of 2-[5-bromo-2-(3-phenylprop-2-enoxy)phenyl]-5-methyl-1,3-benzoxazole?
2-[5-bromo-2-(3-phenylprop-2-enoxy)phenyl]-5-methyl-1,3-benzoxazole has a molecular weight of 420.31 g/mol, XLogP of 6.66, 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-methyl-1,3-benzoxazole is sourced from PubChem (CID 68525175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).