ethyl 3-(3-chlorophenyl)-1-(4-chlorophenyl)-2,4-dioxo-3-azabicyclo[3.1.0]hexane-6-carboxylate

C20H15Cl2NO4 — CID 5074450

IUPACethyl 3-(3-chlorophenyl)-1-(4-chlorophenyl)-2,4-dioxo-3-azabicyclo[3.1.0]hexane-6-carboxylate
SMILESCCOC(=O)C1C2C(=O)N(c3cccc(Cl)c3)C(=O)C12c1ccc(Cl)cc1
InChIInChI=1S/C20H15Cl2NO4/c1-2-27-18(25)16-15-17(24)23(14-5-3-4-13(22)10-14)19(26)20(15,16)11-6-8-12(21)9-7-11/h3-10,15-16H,2H2,1H3
InChIKeyCGWRPAICTLKAIF-UHFFFAOYSA-N
MW404.25 g/mol
LogP3.61
Rot. Bonds4

About ethyl 3-(3-chlorophenyl)-1-(4-chlorophenyl)-2,4-dioxo-3-azabicyclo[3.1.0]hexane-6-carboxylate

ethyl 3-(3-chlorophenyl)-1-(4-chlorophenyl)-2,4-dioxo-3-azabicyclo[3.1.0]hexane-6-carboxylate (PubChem CID 5074450) has the molecular formula C20H15Cl2NO4 and a molecular weight of 404.25 g/mol. Its IUPAC name is ethyl 3-(3-chlorophenyl)-1-(4-chlorophenyl)-2,4-dioxo-3-azabicyclo[3.1.0]hexane-6-carboxylate.

Molecular Properties

Compound Nameethyl 3-(3-chlorophenyl)-1-(4-chlorophenyl)-2,4-dioxo-3-azabicyclo[3.1.0]hexane-6-carboxylate
PubChem CID5074450
Molecular FormulaC20H15Cl2NO4
Molecular Weight404.25 g/mol
Exact Mass403.04
IUPAC Nameethyl 3-(3-chlorophenyl)-1-(4-chlorophenyl)-2,4-dioxo-3-azabicyclo[3.1.0]hexane-6-carboxylate
SMILESCCOC(=O)C1C2C(=O)N(c3cccc(Cl)c3)C(=O)C12c1ccc(Cl)cc1
InChIInChI=1S/C20H15Cl2NO4/c1-2-27-18(25)16-15-17(24)23(14-5-3-4-13(22)10-14)19(26)20(15,16)11-6-8-12(21)9-7-11/h3-10,15-16H,2H2,1H3
InChIKeyCGWRPAICTLKAIF-UHFFFAOYSA-N
XLogP3.61
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.25
LogP ≤ 53.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-(3-chlorophenyl)-1-(4-chlorophenyl)-2,4-dioxo-3-azabicyclo[3.1.0]hexane-6-carboxylate?
The IUPAC name of ethyl 3-(3-chlorophenyl)-1-(4-chlorophenyl)-2,4-dioxo-3-azabicyclo[3.1.0]hexane-6-carboxylate (CID 5074450) is ethyl 3-(3-chlorophenyl)-1-(4-chlorophenyl)-2,4-dioxo-3-azabicyclo[3.1.0]hexane-6-carboxylate.
What is the SMILES notation for ethyl 3-(3-chlorophenyl)-1-(4-chlorophenyl)-2,4-dioxo-3-azabicyclo[3.1.0]hexane-6-carboxylate?
The canonical SMILES for ethyl 3-(3-chlorophenyl)-1-(4-chlorophenyl)-2,4-dioxo-3-azabicyclo[3.1.0]hexane-6-carboxylate is CCOC(=O)C1C2C(=O)N(c3cccc(Cl)c3)C(=O)C12c1ccc(Cl)cc1.
What is the InChIKey of ethyl 3-(3-chlorophenyl)-1-(4-chlorophenyl)-2,4-dioxo-3-azabicyclo[3.1.0]hexane-6-carboxylate?
The InChIKey is CGWRPAICTLKAIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15Cl2NO4/c1-2-27-18(25)16-15-17(24)23(14-5-3-4-13(22)10-14)19(26)20(15,16)11-6-8-12(21)9-7-11/h3-10,15-16H,2H2,1H3.
What are the key properties of ethyl 3-(3-chlorophenyl)-1-(4-chlorophenyl)-2,4-dioxo-3-azabicyclo[3.1.0]hexane-6-carboxylate?
ethyl 3-(3-chlorophenyl)-1-(4-chlorophenyl)-2,4-dioxo-3-azabicyclo[3.1.0]hexane-6-carboxylate has a molecular weight of 404.25 g/mol, XLogP of 3.61, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(3-chlorophenyl)-1-(4-chlorophenyl)-2,4-dioxo-3-azabicyclo[3.1.0]hexane-6-carboxylate is sourced from PubChem (CID 5074450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).