phenyl 3,4-dihydroxy-2-(3-methyl-1,2-oxazol-5-yl)benzoate

C17H13NO5 — CID 175477424

IUPACphenyl 3,4-dihydroxy-2-(3-methyl-1,2-oxazol-5-yl)benzoate
SMILESCc1cc(-c2c(C(=O)Oc3ccccc3)ccc(O)c2O)on1
InChIInChI=1S/C17H13NO5/c1-10-9-14(23-18-10)15-12(7-8-13(19)16(15)20)17(21)22-11-5-3-2-4-6-11/h2-9,19-20H,1H3
InChIKeyDBELMYCSMLZYCR-UHFFFAOYSA-N
MW311.29 g/mol
LogP3.28
Rot. Bonds3

About phenyl 3,4-dihydroxy-2-(3-methyl-1,2-oxazol-5-yl)benzoate

phenyl 3,4-dihydroxy-2-(3-methyl-1,2-oxazol-5-yl)benzoate (PubChem CID 175477424) has the molecular formula C17H13NO5 and a molecular weight of 311.29 g/mol. Its IUPAC name is phenyl 3,4-dihydroxy-2-(3-methyl-1,2-oxazol-5-yl)benzoate.

Molecular Properties

Compound Namephenyl 3,4-dihydroxy-2-(3-methyl-1,2-oxazol-5-yl)benzoate
PubChem CID175477424
Molecular FormulaC17H13NO5
Molecular Weight311.29 g/mol
Exact Mass311.08
IUPAC Namephenyl 3,4-dihydroxy-2-(3-methyl-1,2-oxazol-5-yl)benzoate
SMILESCc1cc(-c2c(C(=O)Oc3ccccc3)ccc(O)c2O)on1
InChIInChI=1S/C17H13NO5/c1-10-9-14(23-18-10)15-12(7-8-13(19)16(15)20)17(21)22-11-5-3-2-4-6-11/h2-9,19-20H,1H3
InChIKeyDBELMYCSMLZYCR-UHFFFAOYSA-N
XLogP3.28
TPSA92.79 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.29
LogP ≤ 53.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

CID 727517
CID 727517
CID 928772
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CID 16015730
CID 16015730
CID 135656460
CID 135656460
CID 135936890
CID 135936890
CID 135936894
CID 135936894
CID 1547787
CID 1547787
CID 9843618
CID 9843618
CID 11337247
CID 11337247
CID 11451157
CID 11451157
CID 658549
CID 658549
CID 2433161
CID 2433161

Frequently Asked Questions

What is the IUPAC name of phenyl 3,4-dihydroxy-2-(3-methyl-1,2-oxazol-5-yl)benzoate?
The IUPAC name of phenyl 3,4-dihydroxy-2-(3-methyl-1,2-oxazol-5-yl)benzoate (CID 175477424) is phenyl 3,4-dihydroxy-2-(3-methyl-1,2-oxazol-5-yl)benzoate.
What is the SMILES notation for phenyl 3,4-dihydroxy-2-(3-methyl-1,2-oxazol-5-yl)benzoate?
The canonical SMILES for phenyl 3,4-dihydroxy-2-(3-methyl-1,2-oxazol-5-yl)benzoate is Cc1cc(-c2c(C(=O)Oc3ccccc3)ccc(O)c2O)on1.
What is the InChIKey of phenyl 3,4-dihydroxy-2-(3-methyl-1,2-oxazol-5-yl)benzoate?
The InChIKey is DBELMYCSMLZYCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13NO5/c1-10-9-14(23-18-10)15-12(7-8-13(19)16(15)20)17(21)22-11-5-3-2-4-6-11/h2-9,19-20H,1H3.
What are the key properties of phenyl 3,4-dihydroxy-2-(3-methyl-1,2-oxazol-5-yl)benzoate?
phenyl 3,4-dihydroxy-2-(3-methyl-1,2-oxazol-5-yl)benzoate has a molecular weight of 311.29 g/mol, XLogP of 3.28, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl 3,4-dihydroxy-2-(3-methyl-1,2-oxazol-5-yl)benzoate is sourced from PubChem (CID 175477424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).