2-(5-amino-1,3-benzoxazol-2-yl)-5-(5-methyl-1,3-benzoxazol-2-yl)benzene-1,4-diol

C21H15N3O4 — CID 157482621

IUPAC2-(5-amino-1,3-benzoxazol-2-yl)-5-(5-methyl-1,3-benzoxazol-2-yl)benzene-1,4-diol
SMILESCc1ccc2oc(-c3cc(O)c(-c4nc5cc(N)ccc5o4)cc3O)nc2c1
InChIInChI=1S/C21H15N3O4/c1-10-2-4-18-14(6-10)23-20(27-18)12-8-17(26)13(9-16(12)25)21-24-15-7-11(22)3-5-19(15)28-21/h2-9,25-26H,22H2,1H3
InChIKeyRKIYFGLCRHIICU-UHFFFAOYSA-N
MW373.37 g/mol
LogP4.60
Rot. Bonds2

About 2-(5-amino-1,3-benzoxazol-2-yl)-5-(5-methyl-1,3-benzoxazol-2-yl)benzene-1,4-diol

2-(5-amino-1,3-benzoxazol-2-yl)-5-(5-methyl-1,3-benzoxazol-2-yl)benzene-1,4-diol (PubChem CID 157482621) has the molecular formula C21H15N3O4 and a molecular weight of 373.37 g/mol. Its IUPAC name is 2-(5-amino-1,3-benzoxazol-2-yl)-5-(5-methyl-1,3-benzoxazol-2-yl)benzene-1,4-diol.

Molecular Properties

Compound Name2-(5-amino-1,3-benzoxazol-2-yl)-5-(5-methyl-1,3-benzoxazol-2-yl)benzene-1,4-diol
PubChem CID157482621
Molecular FormulaC21H15N3O4
Molecular Weight373.37 g/mol
Exact Mass373.11
IUPAC Name2-(5-amino-1,3-benzoxazol-2-yl)-5-(5-methyl-1,3-benzoxazol-2-yl)benzene-1,4-diol
SMILESCc1ccc2oc(-c3cc(O)c(-c4nc5cc(N)ccc5o4)cc3O)nc2c1
InChIInChI=1S/C21H15N3O4/c1-10-2-4-18-14(6-10)23-20(27-18)12-8-17(26)13(9-16(12)25)21-24-15-7-11(22)3-5-19(15)28-21/h2-9,25-26H,22H2,1H3
InChIKeyRKIYFGLCRHIICU-UHFFFAOYSA-N
XLogP4.60
TPSA118.54 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.37
LogP ≤ 54.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-(5-amino-1,3-benzoxazol-2-yl)-5-methylphenol
CID 136802404
tetrakis(2-(5-methyl-1,3-benzoxazol-2-yl)phenol);zirconium
CID 173044170
3-bromo-4-(5-methyl-1,3-benzoxazol-2-yl)aniline
CID 95910780
4-fluoro-3-(5-methyl-1,3-benzoxazol-2-yl)aniline
CID 54937320
4-amino-2-(5-ethyl-1,3-benzoxazol-2-yl)phenol
CID 653891
5-amino-2-(5-ethyl-1,3-benzoxazol-2-yl)phenol
CID 817160
2-(3,5-dimethylphenyl)-5-methyl-1,3-benzoxazole
CID 46089200
N-[4-hydroxy-3-(5-methyl-1,3-benzoxazol-2-yl)phenyl]-2,2-dimethylpropanamide
CID 136794414
5-methyl-2-[4-(5-methyl-1,3-benzoxazol-2-yl)phenyl]-1,3-benzoxazole
CID 11588133
5-methyl-2-(2-methylphenyl)-1,3-benzoxazole
CID 839364
2-chloro-6-(5-methyl-1,3-benzoxazol-2-yl)aniline
CID 107051373
2,5-bis(5-bromo-1,3-benzoxazol-2-yl)benzene-1,4-diol
CID 142681394

Frequently Asked Questions

What is the IUPAC name of 2-(5-amino-1,3-benzoxazol-2-yl)-5-(5-methyl-1,3-benzoxazol-2-yl)benzene-1,4-diol?
The IUPAC name of 2-(5-amino-1,3-benzoxazol-2-yl)-5-(5-methyl-1,3-benzoxazol-2-yl)benzene-1,4-diol (CID 157482621) is 2-(5-amino-1,3-benzoxazol-2-yl)-5-(5-methyl-1,3-benzoxazol-2-yl)benzene-1,4-diol.
What is the SMILES notation for 2-(5-amino-1,3-benzoxazol-2-yl)-5-(5-methyl-1,3-benzoxazol-2-yl)benzene-1,4-diol?
The canonical SMILES for 2-(5-amino-1,3-benzoxazol-2-yl)-5-(5-methyl-1,3-benzoxazol-2-yl)benzene-1,4-diol is Cc1ccc2oc(-c3cc(O)c(-c4nc5cc(N)ccc5o4)cc3O)nc2c1.
What is the InChIKey of 2-(5-amino-1,3-benzoxazol-2-yl)-5-(5-methyl-1,3-benzoxazol-2-yl)benzene-1,4-diol?
The InChIKey is RKIYFGLCRHIICU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15N3O4/c1-10-2-4-18-14(6-10)23-20(27-18)12-8-17(26)13(9-16(12)25)21-24-15-7-11(22)3-5-19(15)28-21/h2-9,25-26H,22H2,1H3.
What are the key properties of 2-(5-amino-1,3-benzoxazol-2-yl)-5-(5-methyl-1,3-benzoxazol-2-yl)benzene-1,4-diol?
2-(5-amino-1,3-benzoxazol-2-yl)-5-(5-methyl-1,3-benzoxazol-2-yl)benzene-1,4-diol has a molecular weight of 373.37 g/mol, XLogP of 4.60, 2 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-amino-1,3-benzoxazol-2-yl)-5-(5-methyl-1,3-benzoxazol-2-yl)benzene-1,4-diol is sourced from PubChem (CID 157482621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).