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

C22H17BrN2O4 — CID 1121877

IUPAC4-bromo-2-methoxy-6-[[2-(4-methoxyphenyl)-1,3-benzoxazol-5-yl]iminomethyl]phenol
SMILESCOc1ccc(-c2nc3cc(/N=C/c4cc(Br)cc(OC)c4O)ccc3o2)cc1
InChIInChI=1S/C22H17BrN2O4/c1-27-17-6-3-13(4-7-17)22-25-18-11-16(5-8-19(18)29-22)24-12-14-9-15(23)10-20(28-2)21(14)26/h3-12,26H,1-2H3/b24-12+
InChIKeyPKUXBNOWRJAZQM-WYMPLXKRSA-N
MW453.29 g/mol
LogP5.73
Rot. Bonds5

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

4-bromo-2-methoxy-6-[[2-(4-methoxyphenyl)-1,3-benzoxazol-5-yl]iminomethyl]phenol (PubChem CID 1121877) has the molecular formula C22H17BrN2O4 and a molecular weight of 453.29 g/mol. Its IUPAC name is 4-bromo-2-methoxy-6-[[2-(4-methoxyphenyl)-1,3-benzoxazol-5-yl]iminomethyl]phenol.

Molecular Properties

Compound Name4-bromo-2-methoxy-6-[[2-(4-methoxyphenyl)-1,3-benzoxazol-5-yl]iminomethyl]phenol
PubChem CID1121877
Molecular FormulaC22H17BrN2O4
Molecular Weight453.29 g/mol
Exact Mass452.04
IUPAC Name4-bromo-2-methoxy-6-[[2-(4-methoxyphenyl)-1,3-benzoxazol-5-yl]iminomethyl]phenol
SMILESCOc1ccc(-c2nc3cc(/N=C/c4cc(Br)cc(OC)c4O)ccc3o2)cc1
InChIInChI=1S/C22H17BrN2O4/c1-27-17-6-3-13(4-7-17)22-25-18-11-16(5-8-19(18)29-22)24-12-14-9-15(23)10-20(28-2)21(14)26/h3-12,26H,1-2H3/b24-12+
InChIKeyPKUXBNOWRJAZQM-WYMPLXKRSA-N
XLogP5.73
TPSA77.08 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.29
LogP ≤ 55.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

4-bromo-2-methoxy-6-[[4-(5-methyl-1,3-benzoxazol-2-yl)phenyl]iminomethyl]phenol
CID 1121865
4-bromo-2-[[2-(2-fluorophenyl)-1,3-benzoxazol-5-yl]iminomethyl]-6-methoxyphenol
CID 1085266
2-bromo-4-chloro-6-[[2-(3,4-dimethoxyphenyl)-1,3-benzoxazol-5-yl]iminomethyl]phenol
CID 4091834
1-(5-bromo-2-methoxyphenyl)-N-(2-pyridin-4-yl-1,3-benzoxazol-5-yl)methanimine
CID 4078016
4-bromo-2-iodo-6-[[2-(4-iodophenyl)-1,3-benzoxazol-5-yl]iminomethyl]phenol
CID 3977904
4-chloro-2-methoxy-6-[[4-(5-methyl-1,3-benzoxazol-2-yl)phenyl]iminomethyl]phenol
CID 1204829
1-(2-fluorophenyl)-N-[2-(4-methoxyphenyl)-1,3-benzoxazol-5-yl]methanimine
CID 171978605
4-bromo-2-chloro-6-[[2-[4-(dimethylamino)phenyl]-1,3-benzoxazol-5-yl]iminomethyl]phenol
CID 3106149
4-bromo-2-[[4-[4-[(5-bromo-2-hydroxy-3-methoxyphenyl)methylideneamino]phenyl]phenyl]iminomethyl]-6-methoxyphenol
CID 135619923
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
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-methoxy-6-[[2-(4-methoxyphenyl)-1,3-benzoxazol-5-yl]iminomethyl]phenol?
The IUPAC name of 4-bromo-2-methoxy-6-[[2-(4-methoxyphenyl)-1,3-benzoxazol-5-yl]iminomethyl]phenol (CID 1121877) is 4-bromo-2-methoxy-6-[[2-(4-methoxyphenyl)-1,3-benzoxazol-5-yl]iminomethyl]phenol.
What is the SMILES notation for 4-bromo-2-methoxy-6-[[2-(4-methoxyphenyl)-1,3-benzoxazol-5-yl]iminomethyl]phenol?
The canonical SMILES for 4-bromo-2-methoxy-6-[[2-(4-methoxyphenyl)-1,3-benzoxazol-5-yl]iminomethyl]phenol is COc1ccc(-c2nc3cc(/N=C/c4cc(Br)cc(OC)c4O)ccc3o2)cc1.
What is the InChIKey of 4-bromo-2-methoxy-6-[[2-(4-methoxyphenyl)-1,3-benzoxazol-5-yl]iminomethyl]phenol?
The InChIKey is PKUXBNOWRJAZQM-WYMPLXKRSA-N. The full InChI is InChI=1S/C22H17BrN2O4/c1-27-17-6-3-13(4-7-17)22-25-18-11-16(5-8-19(18)29-22)24-12-14-9-15(23)10-20(28-2)21(14)26/h3-12,26H,1-2H3/b24-12+.
What are the key properties of 4-bromo-2-methoxy-6-[[2-(4-methoxyphenyl)-1,3-benzoxazol-5-yl]iminomethyl]phenol?
4-bromo-2-methoxy-6-[[2-(4-methoxyphenyl)-1,3-benzoxazol-5-yl]iminomethyl]phenol has a molecular weight of 453.29 g/mol, XLogP of 5.73, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-methoxy-6-[[2-(4-methoxyphenyl)-1,3-benzoxazol-5-yl]iminomethyl]phenol is sourced from PubChem (CID 1121877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).