[4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)phenyl] 3-methoxybenzoate

C23H19NO5 — CID 3333526

IUPAC[4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)phenyl] 3-methoxybenzoate
SMILESCOc1cccc(C(=O)Oc2ccc(N3C(=O)C4C5C=CC(C5)C4C3=O)cc2)c1
InChIInChI=1S/C23H19NO5/c1-28-18-4-2-3-15(12-18)23(27)29-17-9-7-16(8-10-17)24-21(25)19-13-5-6-14(11-13)20(19)22(24)26/h2-10,12-14,19-20H,11H2,1H3
InChIKeyMDMHEYHSHBKEPE-UHFFFAOYSA-N
MW389.41 g/mol
LogP3.23
Rot. Bonds4

About [4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)phenyl] 3-methoxybenzoate

[4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)phenyl] 3-methoxybenzoate (PubChem CID 3333526) has the molecular formula C23H19NO5 and a molecular weight of 389.41 g/mol. Its IUPAC name is [4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)phenyl] 3-methoxybenzoate.

Molecular Properties

Compound Name[4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)phenyl] 3-methoxybenzoate
PubChem CID3333526
Molecular FormulaC23H19NO5
Molecular Weight389.41 g/mol
Exact Mass389.13
IUPAC Name[4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)phenyl] 3-methoxybenzoate
SMILESCOc1cccc(C(=O)Oc2ccc(N3C(=O)C4C5C=CC(C5)C4C3=O)cc2)c1
InChIInChI=1S/C23H19NO5/c1-28-18-4-2-3-15(12-18)23(27)29-17-9-7-16(8-10-17)24-21(25)19-13-5-6-14(11-13)20(19)22(24)26/h2-10,12-14,19-20H,11H2,1H3
InChIKeyMDMHEYHSHBKEPE-UHFFFAOYSA-N
XLogP3.23
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.41
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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[5.2.1.02,6]dec-8-en-4-yl)phenyl] 3-methoxybenzoate?
The IUPAC name of [4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)phenyl] 3-methoxybenzoate (CID 3333526) is [4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)phenyl] 3-methoxybenzoate.
What is the SMILES notation for [4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)phenyl] 3-methoxybenzoate?
The canonical SMILES for [4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)phenyl] 3-methoxybenzoate is COc1cccc(C(=O)Oc2ccc(N3C(=O)C4C5C=CC(C5)C4C3=O)cc2)c1.
What is the InChIKey of [4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)phenyl] 3-methoxybenzoate?
The InChIKey is MDMHEYHSHBKEPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19NO5/c1-28-18-4-2-3-15(12-18)23(27)29-17-9-7-16(8-10-17)24-21(25)19-13-5-6-14(11-13)20(19)22(24)26/h2-10,12-14,19-20H,11H2,1H3.
What are the key properties of [4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)phenyl] 3-methoxybenzoate?
[4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)phenyl] 3-methoxybenzoate has a molecular weight of 389.41 g/mol, XLogP of 3.23, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)phenyl] 3-methoxybenzoate is sourced from PubChem (CID 3333526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).