4-bromo-2-[[4-[5-[(2R)-butan-2-yl]-1,3-benzoxazol-2-yl]phenyl]iminomethyl]-6-methylphenol

C25H23BrN2O2 — CID 135938356

IUPAC4-bromo-2-[[4-[5-[(2R)-butan-2-yl]-1,3-benzoxazol-2-yl]phenyl]iminomethyl]-6-methylphenol
SMILESCC[C@@H](C)c1ccc2oc(-c3ccc(/N=C/c4cc(Br)cc(C)c4O)cc3)nc2c1
InChIInChI=1S/C25H23BrN2O2/c1-4-15(2)18-7-10-23-22(13-18)28-25(30-23)17-5-8-21(9-6-17)27-14-19-12-20(26)11-16(3)24(19)29/h5-15,29H,4H2,1-3H3/b27-14+/t15-/m1/s1
InChIKeyQSKGIYXYULYGAZ-PJAVDKHJSA-N
MW463.38 g/mol
LogP7.54
Rot. Bonds5

About 4-bromo-2-[[4-[5-[(2R)-butan-2-yl]-1,3-benzoxazol-2-yl]phenyl]iminomethyl]-6-methylphenol

4-bromo-2-[[4-[5-[(2R)-butan-2-yl]-1,3-benzoxazol-2-yl]phenyl]iminomethyl]-6-methylphenol (PubChem CID 135938356) has the molecular formula C25H23BrN2O2 and a molecular weight of 463.38 g/mol. Its IUPAC name is 4-bromo-2-[[4-[5-[(2R)-butan-2-yl]-1,3-benzoxazol-2-yl]phenyl]iminomethyl]-6-methylphenol.

Molecular Properties

Compound Name4-bromo-2-[[4-[5-[(2R)-butan-2-yl]-1,3-benzoxazol-2-yl]phenyl]iminomethyl]-6-methylphenol
PubChem CID135938356
Molecular FormulaC25H23BrN2O2
Molecular Weight463.38 g/mol
Exact Mass462.09
IUPAC Name4-bromo-2-[[4-[5-[(2R)-butan-2-yl]-1,3-benzoxazol-2-yl]phenyl]iminomethyl]-6-methylphenol
SMILESCC[C@@H](C)c1ccc2oc(-c3ccc(/N=C/c4cc(Br)cc(C)c4O)cc3)nc2c1
InChIInChI=1S/C25H23BrN2O2/c1-4-15(2)18-7-10-23-22(13-18)28-25(30-23)17-5-8-21(9-6-17)27-14-19-12-20(26)11-16(3)24(19)29/h5-15,29H,4H2,1-3H3/b27-14+/t15-/m1/s1
InChIKeyQSKGIYXYULYGAZ-PJAVDKHJSA-N
XLogP7.54
TPSA58.62 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.38
LogP ≤ 57.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

4-bromo-2-iodo-6-[[4-(5-methyl-1,3-benzoxazol-2-yl)phenyl]iminomethyl]phenol
CID 5218067
2-bromo-6-[[3-[5-[(2R)-butan-2-yl]-1,3-benzoxazol-2-yl]phenyl]iminomethyl]-4-nitrophenol
CID 137129386
2-bromo-6-[[3-[5-[(2S)-butan-2-yl]-1,3-benzoxazol-2-yl]phenyl]iminomethyl]-4-nitrophenol
CID 137129387
4-bromo-2-methoxy-6-[[4-(5-methyl-1,3-benzoxazol-2-yl)phenyl]iminomethyl]phenol
CID 1121865
2-[[4-[5-[(2R)-butan-2-yl]-1,3-benzoxazol-2-yl]phenyl]iminomethyl]-4-[(2-chlorophenyl)methyl]-6-nitrophenol
CID 136886887
4-bromo-2-iodo-6-[[2-(4-iodophenyl)-1,3-benzoxazol-5-yl]iminomethyl]phenol
CID 3977904
2-[[3-[5-[(2S)-butan-2-yl]-1,3-benzoxazol-2-yl]phenyl]iminomethyl]-6-nitrophenol
CID 137085029
4-bromo-2-methoxy-6-[[2-(4-methoxyphenyl)-1,3-benzoxazol-5-yl]iminomethyl]phenol
CID 1121877
4-bromo-2-[[2-(4-propan-2-ylphenyl)-1,3-benzoxazol-6-yl]iminomethyl]phenol
CID 135633836
2-[[2-(4-bromophenyl)-1,3-benzoxazol-5-yl]iminomethyl]-4-methylphenol
CID 3503119
2-[[4-(1,3-benzoxazol-2-yl)phenyl]iminomethyl]-4-bromo-6-iodophenol
CID 4160416
5-[5-[(2R)-butan-2-yl]-1,3-benzoxazol-2-yl]-2-methylaniline
CID 40526857

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-[[4-[5-[(2R)-butan-2-yl]-1,3-benzoxazol-2-yl]phenyl]iminomethyl]-6-methylphenol?
The IUPAC name of 4-bromo-2-[[4-[5-[(2R)-butan-2-yl]-1,3-benzoxazol-2-yl]phenyl]iminomethyl]-6-methylphenol (CID 135938356) is 4-bromo-2-[[4-[5-[(2R)-butan-2-yl]-1,3-benzoxazol-2-yl]phenyl]iminomethyl]-6-methylphenol.
What is the SMILES notation for 4-bromo-2-[[4-[5-[(2R)-butan-2-yl]-1,3-benzoxazol-2-yl]phenyl]iminomethyl]-6-methylphenol?
The canonical SMILES for 4-bromo-2-[[4-[5-[(2R)-butan-2-yl]-1,3-benzoxazol-2-yl]phenyl]iminomethyl]-6-methylphenol is CC[C@@H](C)c1ccc2oc(-c3ccc(/N=C/c4cc(Br)cc(C)c4O)cc3)nc2c1.
What is the InChIKey of 4-bromo-2-[[4-[5-[(2R)-butan-2-yl]-1,3-benzoxazol-2-yl]phenyl]iminomethyl]-6-methylphenol?
The InChIKey is QSKGIYXYULYGAZ-PJAVDKHJSA-N. The full InChI is InChI=1S/C25H23BrN2O2/c1-4-15(2)18-7-10-23-22(13-18)28-25(30-23)17-5-8-21(9-6-17)27-14-19-12-20(26)11-16(3)24(19)29/h5-15,29H,4H2,1-3H3/b27-14+/t15-/m1/s1.
What are the key properties of 4-bromo-2-[[4-[5-[(2R)-butan-2-yl]-1,3-benzoxazol-2-yl]phenyl]iminomethyl]-6-methylphenol?
4-bromo-2-[[4-[5-[(2R)-butan-2-yl]-1,3-benzoxazol-2-yl]phenyl]iminomethyl]-6-methylphenol has a molecular weight of 463.38 g/mol, XLogP of 7.54, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-[[4-[5-[(2R)-butan-2-yl]-1,3-benzoxazol-2-yl]phenyl]iminomethyl]-6-methylphenol is sourced from PubChem (CID 135938356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).