2-[[4-(5-chloro-1,3-benzoxazol-2-yl)-3-hydroxyphenyl]iminomethyl]-6-methoxyphenol

C21H15ClN2O4 — CID 1101470

IUPAC2-[[4-(5-chloro-1,3-benzoxazol-2-yl)-3-hydroxyphenyl]iminomethyl]-6-methoxyphenol
SMILESCOc1cccc(/C=N/c2ccc(-c3nc4cc(Cl)ccc4o3)c(O)c2)c1O
InChIInChI=1S/C21H15ClN2O4/c1-27-19-4-2-3-12(20(19)26)11-23-14-6-7-15(17(25)10-14)21-24-16-9-13(22)5-8-18(16)28-21/h2-11,25-26H,1H3/b23-11+
InChIKeyJHTFUCCQUODCFU-FOKLQQMPSA-N
MW394.81 g/mol
LogP5.32
Rot. Bonds4

About 2-[[4-(5-chloro-1,3-benzoxazol-2-yl)-3-hydroxyphenyl]iminomethyl]-6-methoxyphenol

2-[[4-(5-chloro-1,3-benzoxazol-2-yl)-3-hydroxyphenyl]iminomethyl]-6-methoxyphenol (PubChem CID 1101470) has the molecular formula C21H15ClN2O4 and a molecular weight of 394.81 g/mol. Its IUPAC name is 2-[[4-(5-chloro-1,3-benzoxazol-2-yl)-3-hydroxyphenyl]iminomethyl]-6-methoxyphenol.

Molecular Properties

Compound Name2-[[4-(5-chloro-1,3-benzoxazol-2-yl)-3-hydroxyphenyl]iminomethyl]-6-methoxyphenol
PubChem CID1101470
Molecular FormulaC21H15ClN2O4
Molecular Weight394.81 g/mol
Exact Mass394.07
IUPAC Name2-[[4-(5-chloro-1,3-benzoxazol-2-yl)-3-hydroxyphenyl]iminomethyl]-6-methoxyphenol
SMILESCOc1cccc(/C=N/c2ccc(-c3nc4cc(Cl)ccc4o3)c(O)c2)c1O
InChIInChI=1S/C21H15ClN2O4/c1-27-19-4-2-3-12(20(19)26)11-23-14-6-7-15(17(25)10-14)21-24-16-9-13(22)5-8-18(16)28-21/h2-11,25-26H,1H3/b23-11+
InChIKeyJHTFUCCQUODCFU-FOKLQQMPSA-N
XLogP5.32
TPSA88.08 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.81
LogP ≤ 55.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-methoxy-6-[[2-(2-methoxyphenyl)-1,3-benzoxazol-5-yl]iminomethyl]phenol
CID 3996670
2-[[2-(2-chloro-4,5-difluorophenyl)-1,3-benzoxazol-5-yl]iminomethyl]-6-methoxyphenol
CID 135810564
2-[[2-(3-fluorophenyl)-1,3-benzoxazol-5-yl]iminomethyl]-6-methoxyphenol
CID 4183148
2-methoxy-6-[[2-(2-methylphenyl)-1,3-benzoxazol-6-yl]iminomethyl]phenol
CID 135633846
2-[[2-(4-tert-butylphenyl)-1,3-benzoxazol-6-yl]iminomethyl]-6-methoxyphenol
CID 135633849
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
5-[(2,5-dichlorophenyl)methylideneamino]-2-(6-methyl-1,3-benzoxazol-2-yl)phenol
CID 5185978
4-bromo-2-[[2-(2-fluorophenyl)-1,3-benzoxazol-5-yl]iminomethyl]-6-methoxyphenol
CID 1085266
2-[[2-(2,3-dichlorophenyl)-1,3-benzoxazol-5-yl]iminomethyl]-6-methoxy-4-nitrophenol
CID 5180859
2-[[2-(3-methoxyphenyl)-1,3-benzoxazol-5-yl]iminomethyl]phenol
CID 683653
4-chloro-2-[[2-(2-chloro-4,5-difluorophenyl)-1,3-benzoxazol-5-yl]iminomethyl]phenol
CID 135810678

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(5-chloro-1,3-benzoxazol-2-yl)-3-hydroxyphenyl]iminomethyl]-6-methoxyphenol?
The IUPAC name of 2-[[4-(5-chloro-1,3-benzoxazol-2-yl)-3-hydroxyphenyl]iminomethyl]-6-methoxyphenol (CID 1101470) is 2-[[4-(5-chloro-1,3-benzoxazol-2-yl)-3-hydroxyphenyl]iminomethyl]-6-methoxyphenol.
What is the SMILES notation for 2-[[4-(5-chloro-1,3-benzoxazol-2-yl)-3-hydroxyphenyl]iminomethyl]-6-methoxyphenol?
The canonical SMILES for 2-[[4-(5-chloro-1,3-benzoxazol-2-yl)-3-hydroxyphenyl]iminomethyl]-6-methoxyphenol is COc1cccc(/C=N/c2ccc(-c3nc4cc(Cl)ccc4o3)c(O)c2)c1O.
What is the InChIKey of 2-[[4-(5-chloro-1,3-benzoxazol-2-yl)-3-hydroxyphenyl]iminomethyl]-6-methoxyphenol?
The InChIKey is JHTFUCCQUODCFU-FOKLQQMPSA-N. The full InChI is InChI=1S/C21H15ClN2O4/c1-27-19-4-2-3-12(20(19)26)11-23-14-6-7-15(17(25)10-14)21-24-16-9-13(22)5-8-18(16)28-21/h2-11,25-26H,1H3/b23-11+.
What are the key properties of 2-[[4-(5-chloro-1,3-benzoxazol-2-yl)-3-hydroxyphenyl]iminomethyl]-6-methoxyphenol?
2-[[4-(5-chloro-1,3-benzoxazol-2-yl)-3-hydroxyphenyl]iminomethyl]-6-methoxyphenol has a molecular weight of 394.81 g/mol, XLogP of 5.32, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(5-chloro-1,3-benzoxazol-2-yl)-3-hydroxyphenyl]iminomethyl]-6-methoxyphenol is sourced from PubChem (CID 1101470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).