(2E,4E)-2,4-bis[(4-chlorophenyl)methylidene]-8-methyl-8-azabicyclo[3.2.1]octan-3-one

C22H19Cl2NO — CID 44565506

IUPAC(2E,4E)-2,4-bis[(4-chlorophenyl)methylidene]-8-methyl-8-azabicyclo[3.2.1]octan-3-one
SMILESCN1C2CCC1/C(=C\c1ccc(Cl)cc1)C(=O)/C2=C/c1ccc(Cl)cc1
InChIInChI=1S/C22H19Cl2NO/c1-25-20-10-11-21(25)19(13-15-4-8-17(24)9-5-15)22(26)18(20)12-14-2-6-16(23)7-3-14/h2-9,12-13,20-21H,10-11H2,1H3/b18-12+,19-13+
InChIKeyYILQAVVQOZRPNH-KLCVKJMQSA-N
MW384.31 g/mol
LogP5.51
Rot. Bonds2

About (2E,4E)-2,4-bis[(4-chlorophenyl)methylidene]-8-methyl-8-azabicyclo[3.2.1]octan-3-one

(2E,4E)-2,4-bis[(4-chlorophenyl)methylidene]-8-methyl-8-azabicyclo[3.2.1]octan-3-one (PubChem CID 44565506) has the molecular formula C22H19Cl2NO and a molecular weight of 384.31 g/mol. Its IUPAC name is (2E,4E)-2,4-bis[(4-chlorophenyl)methylidene]-8-methyl-8-azabicyclo[3.2.1]octan-3-one.

Molecular Properties

Compound Name(2E,4E)-2,4-bis[(4-chlorophenyl)methylidene]-8-methyl-8-azabicyclo[3.2.1]octan-3-one
PubChem CID44565506
Molecular FormulaC22H19Cl2NO
Molecular Weight384.31 g/mol
Exact Mass383.08
IUPAC Name(2E,4E)-2,4-bis[(4-chlorophenyl)methylidene]-8-methyl-8-azabicyclo[3.2.1]octan-3-one
SMILESCN1C2CCC1/C(=C\c1ccc(Cl)cc1)C(=O)/C2=C/c1ccc(Cl)cc1
InChIInChI=1S/C22H19Cl2NO/c1-25-20-10-11-21(25)19(13-15-4-8-17(24)9-5-15)22(26)18(20)12-14-2-6-16(23)7-3-14/h2-9,12-13,20-21H,10-11H2,1H3/b18-12+,19-13+
InChIKeyYILQAVVQOZRPNH-KLCVKJMQSA-N
XLogP5.51
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.31
LogP ≤ 55.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_one_ene_A(57)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (2E,4E)-2,4-bis[(4-chlorophenyl)methylidene]-8-methyl-8-azabicyclo[3.2.1]octan-3-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2E,4E)-2,4-bis[(4-chlorophenyl)methylidene]-8-methyl-8-azabicyclo[3.2.1]octan-3-one?
The IUPAC name of (2E,4E)-2,4-bis[(4-chlorophenyl)methylidene]-8-methyl-8-azabicyclo[3.2.1]octan-3-one (CID 44565506) is (2E,4E)-2,4-bis[(4-chlorophenyl)methylidene]-8-methyl-8-azabicyclo[3.2.1]octan-3-one.
What is the SMILES notation for (2E,4E)-2,4-bis[(4-chlorophenyl)methylidene]-8-methyl-8-azabicyclo[3.2.1]octan-3-one?
The canonical SMILES for (2E,4E)-2,4-bis[(4-chlorophenyl)methylidene]-8-methyl-8-azabicyclo[3.2.1]octan-3-one is CN1C2CCC1/C(=C\c1ccc(Cl)cc1)C(=O)/C2=C/c1ccc(Cl)cc1.
What is the InChIKey of (2E,4E)-2,4-bis[(4-chlorophenyl)methylidene]-8-methyl-8-azabicyclo[3.2.1]octan-3-one?
The InChIKey is YILQAVVQOZRPNH-KLCVKJMQSA-N. The full InChI is InChI=1S/C22H19Cl2NO/c1-25-20-10-11-21(25)19(13-15-4-8-17(24)9-5-15)22(26)18(20)12-14-2-6-16(23)7-3-14/h2-9,12-13,20-21H,10-11H2,1H3/b18-12+,19-13+.
What are the key properties of (2E,4E)-2,4-bis[(4-chlorophenyl)methylidene]-8-methyl-8-azabicyclo[3.2.1]octan-3-one?
(2E,4E)-2,4-bis[(4-chlorophenyl)methylidene]-8-methyl-8-azabicyclo[3.2.1]octan-3-one has a molecular weight of 384.31 g/mol, XLogP of 5.51, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4E)-2,4-bis[(4-chlorophenyl)methylidene]-8-methyl-8-azabicyclo[3.2.1]octan-3-one is sourced from PubChem (CID 44565506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).