4-bromo-2-chloro-6-[[2-(2,5-dichlorophenyl)-1,3-benzoxazol-5-yl]iminomethyl]phenol

C20H10BrCl3N2O2 — CID 3375857

IUPAC4-bromo-2-chloro-6-[[2-(2,5-dichlorophenyl)-1,3-benzoxazol-5-yl]iminomethyl]phenol
SMILESOc1c(Cl)cc(Br)cc1/C=N/c1ccc2oc(-c3cc(Cl)ccc3Cl)nc2c1
InChIInChI=1S/C20H10BrCl3N2O2/c21-11-5-10(19(27)16(24)6-11)9-25-13-2-4-18-17(8-13)26-20(28-18)14-7-12(22)1-3-15(14)23/h1-9,27H/b25-9+
InChIKeyBRTRGUKETMCKRM-YCPBAFNGSA-N
MW496.58 g/mol
LogP7.67
Rot. Bonds3

About 4-bromo-2-chloro-6-[[2-(2,5-dichlorophenyl)-1,3-benzoxazol-5-yl]iminomethyl]phenol

4-bromo-2-chloro-6-[[2-(2,5-dichlorophenyl)-1,3-benzoxazol-5-yl]iminomethyl]phenol (PubChem CID 3375857) has the molecular formula C20H10BrCl3N2O2 and a molecular weight of 496.58 g/mol. Its IUPAC name is 4-bromo-2-chloro-6-[[2-(2,5-dichlorophenyl)-1,3-benzoxazol-5-yl]iminomethyl]phenol.

Molecular Properties

Compound Name4-bromo-2-chloro-6-[[2-(2,5-dichlorophenyl)-1,3-benzoxazol-5-yl]iminomethyl]phenol
PubChem CID3375857
Molecular FormulaC20H10BrCl3N2O2
Molecular Weight496.58 g/mol
Exact Mass493.90
IUPAC Name4-bromo-2-chloro-6-[[2-(2,5-dichlorophenyl)-1,3-benzoxazol-5-yl]iminomethyl]phenol
SMILESOc1c(Cl)cc(Br)cc1/C=N/c1ccc2oc(-c3cc(Cl)ccc3Cl)nc2c1
InChIInChI=1S/C20H10BrCl3N2O2/c21-11-5-10(19(27)16(24)6-11)9-25-13-2-4-18-17(8-13)26-20(28-18)14-7-12(22)1-3-15(14)23/h1-9,27H/b25-9+
InChIKeyBRTRGUKETMCKRM-YCPBAFNGSA-N
XLogP7.67
TPSA58.62 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.58
LogP ≤ 57.67
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-chloro-6-[[2-[4-(dimethylamino)phenyl]-1,3-benzoxazol-5-yl]iminomethyl]phenol
CID 3106149
4-chloro-2-[[2-(2-chloro-4,5-difluorophenyl)-1,3-benzoxazol-5-yl]iminomethyl]phenol
CID 135810678
5-chloro-2-(2,5-dichlorophenyl)-1,3-benzoxazole
CID 95911053
4-chloro-2-[[2-(2-chloro-4-fluorophenyl)-1,3-benzoxazol-5-yl]iminomethyl]phenol
CID 3346882
3,4-dibromo-2-[[4-chloro-3-(5-chloro-1,3-benzoxazol-2-yl)phenyl]iminomethyl]-6-methoxyphenol
CID 4588794
1-(3,4-dichlorophenyl)-N-[2-(2,4-dichlorophenyl)-1,3-benzoxazol-5-yl]methanimine
CID 3978136
4-bromo-2-[[2-(2-fluorophenyl)-1,3-benzoxazol-5-yl]iminomethyl]-6-methoxyphenol
CID 1085266
4-bromo-2-chloro-6-[(3-chloro-4-fluorophenyl)iminomethyl]phenol
CID 171980806
4-bromo-2-iodo-6-[[2-(4-iodophenyl)-1,3-benzoxazol-5-yl]iminomethyl]phenol
CID 3977904
2,4-dichloro-6-[(2-pyridin-3-yl-1,3-benzoxazol-5-yl)iminomethyl]phenol
CID 135721927
4-chloro-2-[[2-(2-chloro-4,5-difluorophenyl)-1,3-benzoxazol-5-yl]iminomethyl]-6-ethoxyphenol
CID 135810569
4-bromo-2-[[2-(2-methylphenyl)-1,3-benzoxazol-5-yl]iminomethyl]phenol
CID 1125948

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-chloro-6-[[2-(2,5-dichlorophenyl)-1,3-benzoxazol-5-yl]iminomethyl]phenol?
The IUPAC name of 4-bromo-2-chloro-6-[[2-(2,5-dichlorophenyl)-1,3-benzoxazol-5-yl]iminomethyl]phenol (CID 3375857) is 4-bromo-2-chloro-6-[[2-(2,5-dichlorophenyl)-1,3-benzoxazol-5-yl]iminomethyl]phenol.
What is the SMILES notation for 4-bromo-2-chloro-6-[[2-(2,5-dichlorophenyl)-1,3-benzoxazol-5-yl]iminomethyl]phenol?
The canonical SMILES for 4-bromo-2-chloro-6-[[2-(2,5-dichlorophenyl)-1,3-benzoxazol-5-yl]iminomethyl]phenol is Oc1c(Cl)cc(Br)cc1/C=N/c1ccc2oc(-c3cc(Cl)ccc3Cl)nc2c1.
What is the InChIKey of 4-bromo-2-chloro-6-[[2-(2,5-dichlorophenyl)-1,3-benzoxazol-5-yl]iminomethyl]phenol?
The InChIKey is BRTRGUKETMCKRM-YCPBAFNGSA-N. The full InChI is InChI=1S/C20H10BrCl3N2O2/c21-11-5-10(19(27)16(24)6-11)9-25-13-2-4-18-17(8-13)26-20(28-18)14-7-12(22)1-3-15(14)23/h1-9,27H/b25-9+.
What are the key properties of 4-bromo-2-chloro-6-[[2-(2,5-dichlorophenyl)-1,3-benzoxazol-5-yl]iminomethyl]phenol?
4-bromo-2-chloro-6-[[2-(2,5-dichlorophenyl)-1,3-benzoxazol-5-yl]iminomethyl]phenol has a molecular weight of 496.58 g/mol, XLogP of 7.67, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-chloro-6-[[2-(2,5-dichlorophenyl)-1,3-benzoxazol-5-yl]iminomethyl]phenol is sourced from PubChem (CID 3375857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).