4-bromo-2-[[3-(5-ethyl-1,3-benzoxazol-2-yl)phenyl]iminomethyl]phenol

C22H17BrN2O2 — CID 3546210

IUPAC4-bromo-2-[[3-(5-ethyl-1,3-benzoxazol-2-yl)phenyl]iminomethyl]phenol
SMILESCCc1ccc2oc(-c3cccc(/N=C/c4cc(Br)ccc4O)c3)nc2c1
InChIInChI=1S/C22H17BrN2O2/c1-2-14-6-9-21-19(10-14)25-22(27-21)15-4-3-5-18(12-15)24-13-16-11-17(23)7-8-20(16)26/h3-13,26H,2H2,1H3/b24-13+
InChIKeyNYEHBPHARDZEES-ZMOGYAJESA-N
MW421.29 g/mol
LogP6.28
Rot. Bonds4

About 4-bromo-2-[[3-(5-ethyl-1,3-benzoxazol-2-yl)phenyl]iminomethyl]phenol

4-bromo-2-[[3-(5-ethyl-1,3-benzoxazol-2-yl)phenyl]iminomethyl]phenol (PubChem CID 3546210) has the molecular formula C22H17BrN2O2 and a molecular weight of 421.29 g/mol. Its IUPAC name is 4-bromo-2-[[3-(5-ethyl-1,3-benzoxazol-2-yl)phenyl]iminomethyl]phenol.

Molecular Properties

Compound Name4-bromo-2-[[3-(5-ethyl-1,3-benzoxazol-2-yl)phenyl]iminomethyl]phenol
PubChem CID3546210
Molecular FormulaC22H17BrN2O2
Molecular Weight421.29 g/mol
Exact Mass420.05
IUPAC Name4-bromo-2-[[3-(5-ethyl-1,3-benzoxazol-2-yl)phenyl]iminomethyl]phenol
SMILESCCc1ccc2oc(-c3cccc(/N=C/c4cc(Br)ccc4O)c3)nc2c1
InChIInChI=1S/C22H17BrN2O2/c1-2-14-6-9-21-19(10-14)25-22(27-21)15-4-3-5-18(12-15)24-13-16-11-17(23)7-8-20(16)26/h3-13,26H,2H2,1H3/b24-13+
InChIKeyNYEHBPHARDZEES-ZMOGYAJESA-N
XLogP6.28
TPSA58.62 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.29
LogP ≤ 56.28
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-benzyl-2-[[3-(5-methyl-1,3-benzoxazol-2-yl)phenyl]iminomethyl]phenol
CID 5222993
4-bromo-2-[(3-ethylphenyl)iminomethyl]phenol
CID 135657383
4-bromo-2-[[2-(2-methylphenyl)-1,3-benzoxazol-5-yl]iminomethyl]phenol
CID 1125948
2-[[2-(4-bromophenyl)-1,3-benzoxazol-5-yl]iminomethyl]-4-methylphenol
CID 3503119
2,4-dibromo-6-[[2-(3-bromophenyl)-1,3-benzoxazol-5-yl]iminomethyl]benzene-1,3-diol
CID 2265686
4-bromo-2-[[2-(4-chlorophenyl)-1,3-benzoxazol-6-yl]iminomethyl]phenol
CID 3502614
4-bromo-2-[[2-(4-propan-2-ylphenyl)-1,3-benzoxazol-6-yl]iminomethyl]phenol
CID 135633836
2-[[3-(1,3-benzoxazol-2-yl)phenyl]iminomethyl]-6-bromo-4-methylphenol
CID 4169010
2-[[2-(3-methoxyphenyl)-1,3-benzoxazol-5-yl]iminomethyl]phenol
CID 683653
2,6-dibromo-4-(5-ethyl-1,3-benzoxazol-2-yl)phenol
CID 136658136
4-[(4-chlorophenyl)methylideneamino]-2-(5-ethyl-1,3-benzoxazol-2-yl)phenol
CID 3972627
2-[[5-(1,3-benzoxazol-2-yl)-2-methoxyphenyl]iminomethyl]-4-bromophenol
CID 135610237

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-[[3-(5-ethyl-1,3-benzoxazol-2-yl)phenyl]iminomethyl]phenol?
The IUPAC name of 4-bromo-2-[[3-(5-ethyl-1,3-benzoxazol-2-yl)phenyl]iminomethyl]phenol (CID 3546210) is 4-bromo-2-[[3-(5-ethyl-1,3-benzoxazol-2-yl)phenyl]iminomethyl]phenol.
What is the SMILES notation for 4-bromo-2-[[3-(5-ethyl-1,3-benzoxazol-2-yl)phenyl]iminomethyl]phenol?
The canonical SMILES for 4-bromo-2-[[3-(5-ethyl-1,3-benzoxazol-2-yl)phenyl]iminomethyl]phenol is CCc1ccc2oc(-c3cccc(/N=C/c4cc(Br)ccc4O)c3)nc2c1.
What is the InChIKey of 4-bromo-2-[[3-(5-ethyl-1,3-benzoxazol-2-yl)phenyl]iminomethyl]phenol?
The InChIKey is NYEHBPHARDZEES-ZMOGYAJESA-N. The full InChI is InChI=1S/C22H17BrN2O2/c1-2-14-6-9-21-19(10-14)25-22(27-21)15-4-3-5-18(12-15)24-13-16-11-17(23)7-8-20(16)26/h3-13,26H,2H2,1H3/b24-13+.
What are the key properties of 4-bromo-2-[[3-(5-ethyl-1,3-benzoxazol-2-yl)phenyl]iminomethyl]phenol?
4-bromo-2-[[3-(5-ethyl-1,3-benzoxazol-2-yl)phenyl]iminomethyl]phenol has a molecular weight of 421.29 g/mol, XLogP of 6.28, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-[[3-(5-ethyl-1,3-benzoxazol-2-yl)phenyl]iminomethyl]phenol is sourced from PubChem (CID 3546210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).