2-bromo-4-chloro-6-[[3-(6-methyl-1,3-benzoxazol-2-yl)phenyl]iminomethyl]phenol

C21H14BrClN2O2 — CID 4993128

IUPAC2-bromo-4-chloro-6-[[3-(6-methyl-1,3-benzoxazol-2-yl)phenyl]iminomethyl]phenol
SMILESCc1ccc2nc(-c3cccc(/N=C/c4cc(Cl)cc(Br)c4O)c3)oc2c1
InChIInChI=1S/C21H14BrClN2O2/c1-12-5-6-18-19(7-12)27-21(25-18)13-3-2-4-16(9-13)24-11-14-8-15(23)10-17(22)20(14)26/h2-11,26H,1H3/b24-11+
InChIKeyUGEGBPMPBARUDQ-BHGWPJFGSA-N
MW441.71 g/mol
LogP6.68
Rot. Bonds3

About 2-bromo-4-chloro-6-[[3-(6-methyl-1,3-benzoxazol-2-yl)phenyl]iminomethyl]phenol

2-bromo-4-chloro-6-[[3-(6-methyl-1,3-benzoxazol-2-yl)phenyl]iminomethyl]phenol (PubChem CID 4993128) has the molecular formula C21H14BrClN2O2 and a molecular weight of 441.71 g/mol. Its IUPAC name is 2-bromo-4-chloro-6-[[3-(6-methyl-1,3-benzoxazol-2-yl)phenyl]iminomethyl]phenol.

Molecular Properties

Compound Name2-bromo-4-chloro-6-[[3-(6-methyl-1,3-benzoxazol-2-yl)phenyl]iminomethyl]phenol
PubChem CID4993128
Molecular FormulaC21H14BrClN2O2
Molecular Weight441.71 g/mol
Exact Mass439.99
IUPAC Name2-bromo-4-chloro-6-[[3-(6-methyl-1,3-benzoxazol-2-yl)phenyl]iminomethyl]phenol
SMILESCc1ccc2nc(-c3cccc(/N=C/c4cc(Cl)cc(Br)c4O)c3)oc2c1
InChIInChI=1S/C21H14BrClN2O2/c1-12-5-6-18-19(7-12)27-21(25-18)13-3-2-4-16(9-13)24-11-14-8-15(23)10-17(22)20(14)26/h2-11,26H,1H3/b24-11+
InChIKeyUGEGBPMPBARUDQ-BHGWPJFGSA-N
XLogP6.68
TPSA58.62 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.71
LogP ≤ 56.68
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

2-bromo-4-chloro-6-[[3-(4-methyl-1,3-benzoxazol-2-yl)phenyl]iminomethyl]phenol
CID 3933780
2-[[3-(1,3-benzoxazol-2-yl)phenyl]iminomethyl]-6-bromo-4-methylphenol
CID 4169010
4-chloro-2-[[3-(5,6-dimethyl-1,3-benzoxazol-2-yl)phenyl]iminomethyl]-6-nitrophenol
CID 3693093
2-bromo-4-chloro-6-[[2-(3,4-dimethoxyphenyl)-1,3-benzoxazol-5-yl]iminomethyl]phenol
CID 4091834
5-[(2,5-dichlorophenyl)methylideneamino]-2-(6-methyl-1,3-benzoxazol-2-yl)phenol
CID 5185978
2,4-dibromo-6-[[2-(3-bromophenyl)-1,3-benzoxazol-5-yl]iminomethyl]benzene-1,3-diol
CID 2265686
3,4-dibromo-6-methoxy-2-[[3-(5-methyl-1,3-benzoxazol-2-yl)phenyl]iminomethyl]phenol
CID 5222286
2-bromo-4-chloro-6-[(3-hydroxyphenyl)iminomethyl]phenol
CID 162660236
4-chloro-2-methoxy-6-[[4-(5-methyl-1,3-benzoxazol-2-yl)phenyl]iminomethyl]phenol
CID 1204829
2,4-dichloro-6-[[2-methyl-5-(5-methyl-1,3-benzoxazol-2-yl)phenyl]iminomethyl]phenol
CID 3096849
6-methyl-2-(3-methylphenyl)-1,3-benzoxazole
CID 17360080
N-[3-(5-methyl-1,3-benzoxazol-2-yl)phenyl]-1-phenylmethanimine
CID 555899

Frequently Asked Questions

What is the IUPAC name of 2-bromo-4-chloro-6-[[3-(6-methyl-1,3-benzoxazol-2-yl)phenyl]iminomethyl]phenol?
The IUPAC name of 2-bromo-4-chloro-6-[[3-(6-methyl-1,3-benzoxazol-2-yl)phenyl]iminomethyl]phenol (CID 4993128) is 2-bromo-4-chloro-6-[[3-(6-methyl-1,3-benzoxazol-2-yl)phenyl]iminomethyl]phenol.
What is the SMILES notation for 2-bromo-4-chloro-6-[[3-(6-methyl-1,3-benzoxazol-2-yl)phenyl]iminomethyl]phenol?
The canonical SMILES for 2-bromo-4-chloro-6-[[3-(6-methyl-1,3-benzoxazol-2-yl)phenyl]iminomethyl]phenol is Cc1ccc2nc(-c3cccc(/N=C/c4cc(Cl)cc(Br)c4O)c3)oc2c1.
What is the InChIKey of 2-bromo-4-chloro-6-[[3-(6-methyl-1,3-benzoxazol-2-yl)phenyl]iminomethyl]phenol?
The InChIKey is UGEGBPMPBARUDQ-BHGWPJFGSA-N. The full InChI is InChI=1S/C21H14BrClN2O2/c1-12-5-6-18-19(7-12)27-21(25-18)13-3-2-4-16(9-13)24-11-14-8-15(23)10-17(22)20(14)26/h2-11,26H,1H3/b24-11+.
What are the key properties of 2-bromo-4-chloro-6-[[3-(6-methyl-1,3-benzoxazol-2-yl)phenyl]iminomethyl]phenol?
2-bromo-4-chloro-6-[[3-(6-methyl-1,3-benzoxazol-2-yl)phenyl]iminomethyl]phenol has a molecular weight of 441.71 g/mol, XLogP of 6.68, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-4-chloro-6-[[3-(6-methyl-1,3-benzoxazol-2-yl)phenyl]iminomethyl]phenol is sourced from PubChem (CID 4993128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).