(4-phenylphenyl) 2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)acetate

C23H21NO4 — CID 2941246

IUPAC(4-phenylphenyl) 2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)acetate
SMILESO=C(CN1C(=O)C2C3CCC(C3)C2C1=O)Oc1ccc(-c2ccccc2)cc1
InChIInChI=1S/C23H21NO4/c25-19(28-18-10-8-15(9-11-18)14-4-2-1-3-5-14)13-24-22(26)20-16-6-7-17(12-16)21(20)23(24)27/h1-5,8-11,16-17,20-21H,6-7,12-13H2
InChIKeyKXTKMEKVUCZBOO-UHFFFAOYSA-N
MW375.42 g/mol
LogP3.29
Rot. Bonds4

About (4-phenylphenyl) 2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)acetate

(4-phenylphenyl) 2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)acetate (PubChem CID 2941246) has the molecular formula C23H21NO4 and a molecular weight of 375.42 g/mol. Its IUPAC name is (4-phenylphenyl) 2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)acetate.

Molecular Properties

Compound Name(4-phenylphenyl) 2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)acetate
PubChem CID2941246
Molecular FormulaC23H21NO4
Molecular Weight375.42 g/mol
Exact Mass375.15
IUPAC Name(4-phenylphenyl) 2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)acetate
SMILESO=C(CN1C(=O)C2C3CCC(C3)C2C1=O)Oc1ccc(-c2ccccc2)cc1
InChIInChI=1S/C23H21NO4/c25-19(28-18-10-8-15(9-11-18)14-4-2-1-3-5-14)13-24-22(26)20-16-6-7-17(12-16)21(20)23(24)27/h1-5,8-11,16-17,20-21H,6-7,12-13H2
InChIKeyKXTKMEKVUCZBOO-UHFFFAOYSA-N
XLogP3.29
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.42
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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-phenylphenyl) 2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)acetate?
The IUPAC name of (4-phenylphenyl) 2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)acetate (CID 2941246) is (4-phenylphenyl) 2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)acetate.
What is the SMILES notation for (4-phenylphenyl) 2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)acetate?
The canonical SMILES for (4-phenylphenyl) 2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)acetate is O=C(CN1C(=O)C2C3CCC(C3)C2C1=O)Oc1ccc(-c2ccccc2)cc1.
What is the InChIKey of (4-phenylphenyl) 2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)acetate?
The InChIKey is KXTKMEKVUCZBOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21NO4/c25-19(28-18-10-8-15(9-11-18)14-4-2-1-3-5-14)13-24-22(26)20-16-6-7-17(12-16)21(20)23(24)27/h1-5,8-11,16-17,20-21H,6-7,12-13H2.
What are the key properties of (4-phenylphenyl) 2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)acetate?
(4-phenylphenyl) 2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)acetate has a molecular weight of 375.42 g/mol, XLogP of 3.29, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-phenylphenyl) 2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)acetate is sourced from PubChem (CID 2941246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).