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

C21H15ClN2O3 — CID 135779414

IUPAC4-[[4-chloro-3-(6-methyl-1,3-benzoxazol-2-yl)phenyl]iminomethyl]benzene-1,3-diol
SMILESCc1ccc2nc(-c3cc(/N=C/c4ccc(O)cc4O)ccc3Cl)oc2c1
InChIInChI=1S/C21H15ClN2O3/c1-12-2-7-18-20(8-12)27-21(24-18)16-9-14(4-6-17(16)22)23-11-13-3-5-15(25)10-19(13)26/h2-11,25-26H,1H3/b23-11+
InChIKeyPEKCKVBTEXXABJ-FOKLQQMPSA-N
MW378.82 g/mol
LogP5.62
Rot. Bonds3

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

4-[[4-chloro-3-(6-methyl-1,3-benzoxazol-2-yl)phenyl]iminomethyl]benzene-1,3-diol (PubChem CID 135779414) has the molecular formula C21H15ClN2O3 and a molecular weight of 378.82 g/mol. Its IUPAC name is 4-[[4-chloro-3-(6-methyl-1,3-benzoxazol-2-yl)phenyl]iminomethyl]benzene-1,3-diol.

Molecular Properties

Compound Name4-[[4-chloro-3-(6-methyl-1,3-benzoxazol-2-yl)phenyl]iminomethyl]benzene-1,3-diol
PubChem CID135779414
Molecular FormulaC21H15ClN2O3
Molecular Weight378.82 g/mol
Exact Mass378.08
IUPAC Name4-[[4-chloro-3-(6-methyl-1,3-benzoxazol-2-yl)phenyl]iminomethyl]benzene-1,3-diol
SMILESCc1ccc2nc(-c3cc(/N=C/c4ccc(O)cc4O)ccc3Cl)oc2c1
InChIInChI=1S/C21H15ClN2O3/c1-12-2-7-18-20(8-12)27-21(24-18)16-9-14(4-6-17(16)22)23-11-13-3-5-15(25)10-19(13)26/h2-11,25-26H,1H3/b23-11+
InChIKeyPEKCKVBTEXXABJ-FOKLQQMPSA-N
XLogP5.62
TPSA78.85 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.82
LogP ≤ 55.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-[(2,5-dichlorophenyl)methylideneamino]-2-(6-methyl-1,3-benzoxazol-2-yl)phenol
CID 5185978
2-bromo-4-chloro-6-[[4-hydroxy-3-(6-methyl-1,3-benzoxazol-2-yl)phenyl]iminomethyl]-3,5-dimethylphenol
CID 171980803
4-[(3,4-dichlorophenyl)methylideneamino]-2-(5-methyl-1,3-benzoxazol-2-yl)phenol
CID 4002391
(2,5-dichlorophenyl) 4-[[4-hydroxy-3-(6-methyl-1,3-benzoxazol-2-yl)phenyl]iminomethyl]benzoate
CID 3584207
4-chloro-3,5-dimethyl-2-[[4-(6-methyl-1,3-benzoxazol-2-yl)phenyl]iminomethyl]phenol
CID 135827920
2-bromo-6-[[4-hydroxy-3-(5-methyl-1,3-benzoxazol-2-yl)phenyl]iminomethyl]-4-methylphenol
CID 135556340
2-bromo-4-chloro-6-[[3-(6-methyl-1,3-benzoxazol-2-yl)phenyl]iminomethyl]phenol
CID 4993128
4-(6-hydroxy-1,3-benzoxazol-2-yl)benzene-1,3-diol
CID 135522275
2-[[2-methyl-5-(6-methyl-1,3-benzoxazol-2-yl)phenyl]iminomethyl]phenol
CID 135713338
4-bromo-2-chloro-6-[[2-(2,5-dichlorophenyl)-1,3-benzoxazol-5-yl]iminomethyl]phenol
CID 3375857
2-[[3-(1,3-benzoxazol-2-yl)-4-hydroxyphenyl]iminomethyl]-6-bromo-4-[(2-chlorophenyl)methyl]phenol
CID 135573868
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 4-[[4-chloro-3-(6-methyl-1,3-benzoxazol-2-yl)phenyl]iminomethyl]benzene-1,3-diol?
The IUPAC name of 4-[[4-chloro-3-(6-methyl-1,3-benzoxazol-2-yl)phenyl]iminomethyl]benzene-1,3-diol (CID 135779414) is 4-[[4-chloro-3-(6-methyl-1,3-benzoxazol-2-yl)phenyl]iminomethyl]benzene-1,3-diol.
What is the SMILES notation for 4-[[4-chloro-3-(6-methyl-1,3-benzoxazol-2-yl)phenyl]iminomethyl]benzene-1,3-diol?
The canonical SMILES for 4-[[4-chloro-3-(6-methyl-1,3-benzoxazol-2-yl)phenyl]iminomethyl]benzene-1,3-diol is Cc1ccc2nc(-c3cc(/N=C/c4ccc(O)cc4O)ccc3Cl)oc2c1.
What is the InChIKey of 4-[[4-chloro-3-(6-methyl-1,3-benzoxazol-2-yl)phenyl]iminomethyl]benzene-1,3-diol?
The InChIKey is PEKCKVBTEXXABJ-FOKLQQMPSA-N. The full InChI is InChI=1S/C21H15ClN2O3/c1-12-2-7-18-20(8-12)27-21(24-18)16-9-14(4-6-17(16)22)23-11-13-3-5-15(25)10-19(13)26/h2-11,25-26H,1H3/b23-11+.
What are the key properties of 4-[[4-chloro-3-(6-methyl-1,3-benzoxazol-2-yl)phenyl]iminomethyl]benzene-1,3-diol?
4-[[4-chloro-3-(6-methyl-1,3-benzoxazol-2-yl)phenyl]iminomethyl]benzene-1,3-diol has a molecular weight of 378.82 g/mol, XLogP of 5.62, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-chloro-3-(6-methyl-1,3-benzoxazol-2-yl)phenyl]iminomethyl]benzene-1,3-diol is sourced from PubChem (CID 135779414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).