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

C22H17BrClN3O2 — CID 3106149

IUPAC4-bromo-2-chloro-6-[[2-[4-(dimethylamino)phenyl]-1,3-benzoxazol-5-yl]iminomethyl]phenol
SMILESCN(C)c1ccc(-c2nc3cc(/N=C/c4cc(Br)cc(Cl)c4O)ccc3o2)cc1
InChIInChI=1S/C22H17BrClN3O2/c1-27(2)17-6-3-13(4-7-17)22-26-19-11-16(5-8-20(19)29-22)25-12-14-9-15(23)10-18(24)21(14)28/h3-12,28H,1-2H3/b25-12+
InChIKeyQSTHSSKDYHMSPZ-BRJLIKDPSA-N
MW470.75 g/mol
LogP6.43
Rot. Bonds4

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

4-bromo-2-chloro-6-[[2-[4-(dimethylamino)phenyl]-1,3-benzoxazol-5-yl]iminomethyl]phenol (PubChem CID 3106149) has the molecular formula C22H17BrClN3O2 and a molecular weight of 470.75 g/mol. Its IUPAC name is 4-bromo-2-chloro-6-[[2-[4-(dimethylamino)phenyl]-1,3-benzoxazol-5-yl]iminomethyl]phenol.

Molecular Properties

Compound Name4-bromo-2-chloro-6-[[2-[4-(dimethylamino)phenyl]-1,3-benzoxazol-5-yl]iminomethyl]phenol
PubChem CID3106149
Molecular FormulaC22H17BrClN3O2
Molecular Weight470.75 g/mol
Exact Mass469.02
IUPAC Name4-bromo-2-chloro-6-[[2-[4-(dimethylamino)phenyl]-1,3-benzoxazol-5-yl]iminomethyl]phenol
SMILESCN(C)c1ccc(-c2nc3cc(/N=C/c4cc(Br)cc(Cl)c4O)ccc3o2)cc1
InChIInChI=1S/C22H17BrClN3O2/c1-27(2)17-6-3-13(4-7-17)22-26-19-11-16(5-8-20(19)29-22)25-12-14-9-15(23)10-18(24)21(14)28/h3-12,28H,1-2H3/b25-12+
InChIKeyQSTHSSKDYHMSPZ-BRJLIKDPSA-N
XLogP6.43
TPSA61.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.75
LogP ≤ 56.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_G(9)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

2-[[2-[4-(dimethylamino)phenyl]-1,3-benzoxazol-5-yl]iminomethyl]phenol
CID 1101456
4-bromo-2-chloro-6-[[2-(2,5-dichlorophenyl)-1,3-benzoxazol-5-yl]iminomethyl]phenol
CID 3375857
4-bromo-2-iodo-6-[[2-(4-iodophenyl)-1,3-benzoxazol-5-yl]iminomethyl]phenol
CID 3977904
4-bromo-2-methoxy-6-[[2-(4-methoxyphenyl)-1,3-benzoxazol-5-yl]iminomethyl]phenol
CID 1121877
[3-[[2-[4-(dimethylamino)phenyl]-1,3-benzoxazol-5-yl]iminomethyl]-4-hydroxyphenyl]-methyl-oxoazanium
CID 143730266
2-[[2-(4-bromophenyl)-1,3-benzoxazol-5-yl]iminomethyl]-4-methylphenol
CID 3503119
4-bromo-2-iodo-6-[[4-(5-methyl-1,3-benzoxazol-2-yl)phenyl]iminomethyl]phenol
CID 5218067
4-bromo-2-chloro-6-[[4-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]iminomethyl]phenol
CID 135939538
4-bromo-2-methoxy-6-[[4-(5-methyl-1,3-benzoxazol-2-yl)phenyl]iminomethyl]phenol
CID 1121865
methyl 4-[[2-[4-(dimethylamino)phenyl]-1,3-benzoxazol-5-yl]iminomethyl]benzoate
CID 1101457
4-bromo-2-nitro-6-[(2-phenyl-1,3-benzoxazol-5-yl)iminomethyl]phenol
CID 1039893
2,4-dibromo-6-[[2-(3-bromophenyl)-1,3-benzoxazol-5-yl]iminomethyl]benzene-1,3-diol
CID 2265686

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-chloro-6-[[2-[4-(dimethylamino)phenyl]-1,3-benzoxazol-5-yl]iminomethyl]phenol?
The IUPAC name of 4-bromo-2-chloro-6-[[2-[4-(dimethylamino)phenyl]-1,3-benzoxazol-5-yl]iminomethyl]phenol (CID 3106149) is 4-bromo-2-chloro-6-[[2-[4-(dimethylamino)phenyl]-1,3-benzoxazol-5-yl]iminomethyl]phenol.
What is the SMILES notation for 4-bromo-2-chloro-6-[[2-[4-(dimethylamino)phenyl]-1,3-benzoxazol-5-yl]iminomethyl]phenol?
The canonical SMILES for 4-bromo-2-chloro-6-[[2-[4-(dimethylamino)phenyl]-1,3-benzoxazol-5-yl]iminomethyl]phenol is CN(C)c1ccc(-c2nc3cc(/N=C/c4cc(Br)cc(Cl)c4O)ccc3o2)cc1.
What is the InChIKey of 4-bromo-2-chloro-6-[[2-[4-(dimethylamino)phenyl]-1,3-benzoxazol-5-yl]iminomethyl]phenol?
The InChIKey is QSTHSSKDYHMSPZ-BRJLIKDPSA-N. The full InChI is InChI=1S/C22H17BrClN3O2/c1-27(2)17-6-3-13(4-7-17)22-26-19-11-16(5-8-20(19)29-22)25-12-14-9-15(23)10-18(24)21(14)28/h3-12,28H,1-2H3/b25-12+.
What are the key properties of 4-bromo-2-chloro-6-[[2-[4-(dimethylamino)phenyl]-1,3-benzoxazol-5-yl]iminomethyl]phenol?
4-bromo-2-chloro-6-[[2-[4-(dimethylamino)phenyl]-1,3-benzoxazol-5-yl]iminomethyl]phenol has a molecular weight of 470.75 g/mol, XLogP of 6.43, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-chloro-6-[[2-[4-(dimethylamino)phenyl]-1,3-benzoxazol-5-yl]iminomethyl]phenol is sourced from PubChem (CID 3106149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).