[2-(3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)phenyl] benzoate

C22H17NO4 — CID 91235817

IUPAC[2-(3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)phenyl] benzoate
SMILESO=C(Oc1ccccc1-n1c(O)c2c(c1O)C1C=CC2C1)c1ccccc1
InChIInChI=1S/C22H17NO4/c24-20-18-14-10-11-15(12-14)19(18)21(25)23(20)16-8-4-5-9-17(16)27-22(26)13-6-2-1-3-7-13/h1-11,14-15,24-25H,12H2
InChIKeyXPSBYADKEGDQAO-UHFFFAOYSA-N
MW359.38 g/mol
LogP4.25
Rot. Bonds3

About [2-(3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)phenyl] benzoate

[2-(3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)phenyl] benzoate (PubChem CID 91235817) has the molecular formula C22H17NO4 and a molecular weight of 359.38 g/mol. Its IUPAC name is [2-(3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)phenyl] benzoate.

Molecular Properties

Compound Name[2-(3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)phenyl] benzoate
PubChem CID91235817
Molecular FormulaC22H17NO4
Molecular Weight359.38 g/mol
Exact Mass359.12
IUPAC Name[2-(3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)phenyl] benzoate
SMILESO=C(Oc1ccccc1-n1c(O)c2c(c1O)C1C=CC2C1)c1ccccc1
InChIInChI=1S/C22H17NO4/c24-20-18-14-10-11-15(12-14)19(18)21(25)23(20)16-8-4-5-9-17(16)27-22(26)13-6-2-1-3-7-13/h1-11,14-15,24-25H,12H2
InChIKeyXPSBYADKEGDQAO-UHFFFAOYSA-N
XLogP4.25
TPSA71.69 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.38
LogP ≤ 54.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-(3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)phenyl] benzoate?
The IUPAC name of [2-(3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)phenyl] benzoate (CID 91235817) is [2-(3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)phenyl] benzoate.
What is the SMILES notation for [2-(3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)phenyl] benzoate?
The canonical SMILES for [2-(3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)phenyl] benzoate is O=C(Oc1ccccc1-n1c(O)c2c(c1O)C1C=CC2C1)c1ccccc1.
What is the InChIKey of [2-(3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)phenyl] benzoate?
The InChIKey is XPSBYADKEGDQAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17NO4/c24-20-18-14-10-11-15(12-14)19(18)21(25)23(20)16-8-4-5-9-17(16)27-22(26)13-6-2-1-3-7-13/h1-11,14-15,24-25H,12H2.
What are the key properties of [2-(3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)phenyl] benzoate?
[2-(3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)phenyl] benzoate has a molecular weight of 359.38 g/mol, XLogP of 4.25, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)phenyl] benzoate is sourced from PubChem (CID 91235817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).