3-(4-ethoxyphenyl)-6,6-diphenyl-3-azabicyclo[3.1.0]hexane-2,4-dione

C25H21NO3 — CID 4608808

IUPAC3-(4-ethoxyphenyl)-6,6-diphenyl-3-azabicyclo[3.1.0]hexane-2,4-dione
SMILESCCOc1ccc(N2C(=O)C3C(C2=O)C3(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C25H21NO3/c1-2-29-20-15-13-19(14-16-20)26-23(27)21-22(24(26)28)25(21,17-9-5-3-6-10-17)18-11-7-4-8-12-18/h3-16,21-22H,2H2,1H3
InChIKeyHSWXAFPTYOSFRH-UHFFFAOYSA-N
MW383.45 g/mol
LogP4.19
Rot. Bonds5

About 3-(4-ethoxyphenyl)-6,6-diphenyl-3-azabicyclo[3.1.0]hexane-2,4-dione

3-(4-ethoxyphenyl)-6,6-diphenyl-3-azabicyclo[3.1.0]hexane-2,4-dione (PubChem CID 4608808) has the molecular formula C25H21NO3 and a molecular weight of 383.45 g/mol. Its IUPAC name is 3-(4-ethoxyphenyl)-6,6-diphenyl-3-azabicyclo[3.1.0]hexane-2,4-dione.

Molecular Properties

Compound Name3-(4-ethoxyphenyl)-6,6-diphenyl-3-azabicyclo[3.1.0]hexane-2,4-dione
PubChem CID4608808
Molecular FormulaC25H21NO3
Molecular Weight383.45 g/mol
Exact Mass383.15
IUPAC Name3-(4-ethoxyphenyl)-6,6-diphenyl-3-azabicyclo[3.1.0]hexane-2,4-dione
SMILESCCOc1ccc(N2C(=O)C3C(C2=O)C3(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C25H21NO3/c1-2-29-20-15-13-19(14-16-20)26-23(27)21-22(24(26)28)25(21,17-9-5-3-6-10-17)18-11-7-4-8-12-18/h3-16,21-22H,2H2,1H3
InChIKeyHSWXAFPTYOSFRH-UHFFFAOYSA-N
XLogP4.19
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.45
LogP ≤ 54.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(4-ethoxyphenyl)-6,6-diphenyl-3-azabicyclo[3.1.0]hexane-2,4-dione?
The IUPAC name of 3-(4-ethoxyphenyl)-6,6-diphenyl-3-azabicyclo[3.1.0]hexane-2,4-dione (CID 4608808) is 3-(4-ethoxyphenyl)-6,6-diphenyl-3-azabicyclo[3.1.0]hexane-2,4-dione.
What is the SMILES notation for 3-(4-ethoxyphenyl)-6,6-diphenyl-3-azabicyclo[3.1.0]hexane-2,4-dione?
The canonical SMILES for 3-(4-ethoxyphenyl)-6,6-diphenyl-3-azabicyclo[3.1.0]hexane-2,4-dione is CCOc1ccc(N2C(=O)C3C(C2=O)C3(c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of 3-(4-ethoxyphenyl)-6,6-diphenyl-3-azabicyclo[3.1.0]hexane-2,4-dione?
The InChIKey is HSWXAFPTYOSFRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21NO3/c1-2-29-20-15-13-19(14-16-20)26-23(27)21-22(24(26)28)25(21,17-9-5-3-6-10-17)18-11-7-4-8-12-18/h3-16,21-22H,2H2,1H3.
What are the key properties of 3-(4-ethoxyphenyl)-6,6-diphenyl-3-azabicyclo[3.1.0]hexane-2,4-dione?
3-(4-ethoxyphenyl)-6,6-diphenyl-3-azabicyclo[3.1.0]hexane-2,4-dione has a molecular weight of 383.45 g/mol, XLogP of 4.19, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-ethoxyphenyl)-6,6-diphenyl-3-azabicyclo[3.1.0]hexane-2,4-dione is sourced from PubChem (CID 4608808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).