[4-(3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl)phenyl] 3,4,5-trihydroxybenzoate

C23H19NO7 — CID 58252780

IUPAC[4-(3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl)phenyl] 3,4,5-trihydroxybenzoate
SMILESO=C(Oc1ccc(N2C(=O)C3C4C=CC(CC4)C3C2=O)cc1)c1cc(O)c(O)c(O)c1
InChIInChI=1S/C23H19NO7/c25-16-9-13(10-17(26)20(16)27)23(30)31-15-7-5-14(6-8-15)24-21(28)18-11-1-2-12(4-3-11)19(18)22(24)29/h1-2,5-12,18-19,25-27H,3-4H2
InChIKeyAKRSXIAFPZVWLV-UHFFFAOYSA-N
MW421.41 g/mol
LogP2.72
Rot. Bonds3

About [4-(3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl)phenyl] 3,4,5-trihydroxybenzoate

[4-(3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl)phenyl] 3,4,5-trihydroxybenzoate (PubChem CID 58252780) has the molecular formula C23H19NO7 and a molecular weight of 421.41 g/mol. Its IUPAC name is [4-(3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl)phenyl] 3,4,5-trihydroxybenzoate.

Molecular Properties

Compound Name[4-(3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl)phenyl] 3,4,5-trihydroxybenzoate
PubChem CID58252780
Molecular FormulaC23H19NO7
Molecular Weight421.41 g/mol
Exact Mass421.12
IUPAC Name[4-(3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl)phenyl] 3,4,5-trihydroxybenzoate
SMILESO=C(Oc1ccc(N2C(=O)C3C4C=CC(CC4)C3C2=O)cc1)c1cc(O)c(O)c(O)c1
InChIInChI=1S/C23H19NO7/c25-16-9-13(10-17(26)20(16)27)23(30)31-15-7-5-14(6-8-15)24-21(28)18-11-1-2-12(4-3-11)19(18)22(24)29/h1-2,5-12,18-19,25-27H,3-4H2
InChIKeyAKRSXIAFPZVWLV-UHFFFAOYSA-N
XLogP2.72
TPSA124.37 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.41
LogP ≤ 52.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-(3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl)phenyl] 3,4,5-trihydroxybenzoate?
The IUPAC name of [4-(3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl)phenyl] 3,4,5-trihydroxybenzoate (CID 58252780) is [4-(3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl)phenyl] 3,4,5-trihydroxybenzoate.
What is the SMILES notation for [4-(3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl)phenyl] 3,4,5-trihydroxybenzoate?
The canonical SMILES for [4-(3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl)phenyl] 3,4,5-trihydroxybenzoate is O=C(Oc1ccc(N2C(=O)C3C4C=CC(CC4)C3C2=O)cc1)c1cc(O)c(O)c(O)c1.
What is the InChIKey of [4-(3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl)phenyl] 3,4,5-trihydroxybenzoate?
The InChIKey is AKRSXIAFPZVWLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19NO7/c25-16-9-13(10-17(26)20(16)27)23(30)31-15-7-5-14(6-8-15)24-21(28)18-11-1-2-12(4-3-11)19(18)22(24)29/h1-2,5-12,18-19,25-27H,3-4H2.
What are the key properties of [4-(3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl)phenyl] 3,4,5-trihydroxybenzoate?
[4-(3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl)phenyl] 3,4,5-trihydroxybenzoate has a molecular weight of 421.41 g/mol, XLogP of 2.72, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl)phenyl] 3,4,5-trihydroxybenzoate is sourced from PubChem (CID 58252780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).