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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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).