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

C21H14BrClN2O2 — CID 3933780

IUPAC2-bromo-4-chloro-6-[[3-(4-methyl-1,3-benzoxazol-2-yl)phenyl]iminomethyl]phenol
SMILESCc1cccc2oc(-c3cccc(/N=C/c4cc(Cl)cc(Br)c4O)c3)nc12
InChIInChI=1S/C21H14BrClN2O2/c1-12-4-2-7-18-19(12)25-21(27-18)13-5-3-6-16(9-13)24-11-14-8-15(23)10-17(22)20(14)26/h2-11,26H,1H3/b24-11+
InChIKeyHJPCHVIBVAWJNF-BHGWPJFGSA-N
MW441.71 g/mol
LogP6.68
Rot. Bonds3

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

2-bromo-4-chloro-6-[[3-(4-methyl-1,3-benzoxazol-2-yl)phenyl]iminomethyl]phenol (PubChem CID 3933780) has the molecular formula C21H14BrClN2O2 and a molecular weight of 441.71 g/mol. Its IUPAC name is 2-bromo-4-chloro-6-[[3-(4-methyl-1,3-benzoxazol-2-yl)phenyl]iminomethyl]phenol.

Molecular Properties

Compound Name2-bromo-4-chloro-6-[[3-(4-methyl-1,3-benzoxazol-2-yl)phenyl]iminomethyl]phenol
PubChem CID3933780
Molecular FormulaC21H14BrClN2O2
Molecular Weight441.71 g/mol
Exact Mass439.99
IUPAC Name2-bromo-4-chloro-6-[[3-(4-methyl-1,3-benzoxazol-2-yl)phenyl]iminomethyl]phenol
SMILESCc1cccc2oc(-c3cccc(/N=C/c4cc(Cl)cc(Br)c4O)c3)nc12
InChIInChI=1S/C21H14BrClN2O2/c1-12-4-2-7-18-19(12)25-21(27-18)13-5-3-6-16(9-13)24-11-14-8-15(23)10-17(22)20(14)26/h2-11,26H,1H3/b24-11+
InChIKeyHJPCHVIBVAWJNF-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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Frequently Asked Questions

What is the IUPAC name of 2-bromo-4-chloro-6-[[3-(4-methyl-1,3-benzoxazol-2-yl)phenyl]iminomethyl]phenol?
The IUPAC name of 2-bromo-4-chloro-6-[[3-(4-methyl-1,3-benzoxazol-2-yl)phenyl]iminomethyl]phenol (CID 3933780) is 2-bromo-4-chloro-6-[[3-(4-methyl-1,3-benzoxazol-2-yl)phenyl]iminomethyl]phenol.
What is the SMILES notation for 2-bromo-4-chloro-6-[[3-(4-methyl-1,3-benzoxazol-2-yl)phenyl]iminomethyl]phenol?
The canonical SMILES for 2-bromo-4-chloro-6-[[3-(4-methyl-1,3-benzoxazol-2-yl)phenyl]iminomethyl]phenol is Cc1cccc2oc(-c3cccc(/N=C/c4cc(Cl)cc(Br)c4O)c3)nc12.
What is the InChIKey of 2-bromo-4-chloro-6-[[3-(4-methyl-1,3-benzoxazol-2-yl)phenyl]iminomethyl]phenol?
The InChIKey is HJPCHVIBVAWJNF-BHGWPJFGSA-N. The full InChI is InChI=1S/C21H14BrClN2O2/c1-12-4-2-7-18-19(12)25-21(27-18)13-5-3-6-16(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-(4-methyl-1,3-benzoxazol-2-yl)phenyl]iminomethyl]phenol?
2-bromo-4-chloro-6-[[3-(4-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-(4-methyl-1,3-benzoxazol-2-yl)phenyl]iminomethyl]phenol is sourced from PubChem (CID 3933780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).