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

C24H19NO6 — CID 2940286

IUPAC(4-methoxycarbonylphenyl) 3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)benzoate
SMILESCOC(=O)c1ccc(OC(=O)c2cccc(N3C(=O)C4C5C=CC(C5)C4C3=O)c2)cc1
InChIInChI=1S/C24H19NO6/c1-30-23(28)13-7-9-18(10-8-13)31-24(29)16-3-2-4-17(12-16)25-21(26)19-14-5-6-15(11-14)20(19)22(25)27/h2-10,12,14-15,19-20H,11H2,1H3
InChIKeyKKBKAYSAXIWTFP-UHFFFAOYSA-N
MW417.42 g/mol
LogP3.00
Rot. Bonds4

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

(4-methoxycarbonylphenyl) 3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)benzoate (PubChem CID 2940286) has the molecular formula C24H19NO6 and a molecular weight of 417.42 g/mol. Its IUPAC name is (4-methoxycarbonylphenyl) 3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)benzoate.

Molecular Properties

Compound Name(4-methoxycarbonylphenyl) 3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)benzoate
PubChem CID2940286
Molecular FormulaC24H19NO6
Molecular Weight417.42 g/mol
Exact Mass417.12
IUPAC Name(4-methoxycarbonylphenyl) 3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)benzoate
SMILESCOC(=O)c1ccc(OC(=O)c2cccc(N3C(=O)C4C5C=CC(C5)C4C3=O)c2)cc1
InChIInChI=1S/C24H19NO6/c1-30-23(28)13-7-9-18(10-8-13)31-24(29)16-3-2-4-17(12-16)25-21(26)19-14-5-6-15(11-14)20(19)22(25)27/h2-10,12,14-15,19-20H,11H2,1H3
InChIKeyKKBKAYSAXIWTFP-UHFFFAOYSA-N
XLogP3.00
TPSA89.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.42
LogP ≤ 53.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-methoxycarbonylphenyl) 3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)benzoate?
The IUPAC name of (4-methoxycarbonylphenyl) 3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)benzoate (CID 2940286) is (4-methoxycarbonylphenyl) 3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)benzoate.
What is the SMILES notation for (4-methoxycarbonylphenyl) 3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)benzoate?
The canonical SMILES for (4-methoxycarbonylphenyl) 3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)benzoate is COC(=O)c1ccc(OC(=O)c2cccc(N3C(=O)C4C5C=CC(C5)C4C3=O)c2)cc1.
What is the InChIKey of (4-methoxycarbonylphenyl) 3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)benzoate?
The InChIKey is KKBKAYSAXIWTFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19NO6/c1-30-23(28)13-7-9-18(10-8-13)31-24(29)16-3-2-4-17(12-16)25-21(26)19-14-5-6-15(11-14)20(19)22(25)27/h2-10,12,14-15,19-20H,11H2,1H3.
What are the key properties of (4-methoxycarbonylphenyl) 3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)benzoate?
(4-methoxycarbonylphenyl) 3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)benzoate has a molecular weight of 417.42 g/mol, XLogP of 3.00, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methoxycarbonylphenyl) 3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)benzoate is sourced from PubChem (CID 2940286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).