[(Z)-[(3E)-3-[(4-chlorophenyl)methylidene]-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino] 2,2-dimethylpropanoate

C22H28ClNO2 — CID 134101852

About [(Z)-[(3E)-3-[(4-chlorophenyl)methylidene]-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino] 2,2-dimethylpropanoate

[(Z)-[(3E)-3-[(4-chlorophenyl)methylidene]-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino] 2,2-dimethylpropanoate (PubChem CID 134101852) has the molecular formula C22H28ClNO2 and a molecular weight of 373.92 g/mol. Its IUPAC name is [(Z)-[(3E)-3-[(4-chlorophenyl)methylidene]-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino] 2,2-dimethylpropanoate.

Molecular Properties

• Compound Name: [(Z)-[(3E)-3-[(4-chlorophenyl)methylidene]-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino] 2,2-dimethylpropanoate
• PubChem CID: 134101852
• Molecular Formula: C22H28ClNO2
• Molecular Weight: 373.92 g/mol
• Exact Mass: 373.18
• IUPAC Name: [(Z)-[(3E)-3-[(4-chlorophenyl)methylidene]-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino] 2,2-dimethylpropanoate
• SMILES: CC(C)(C)C(=O)O/N=C1C(=C/c2ccc(Cl)cc2)/C2CCC/1(C)C2(C)C
• InChI: InChI=1S/C22H28ClNO2/c1-20(2,3)19(25)26-24-18-16(13-14-7-9-15(23)10-8-14)17-11-12-22(18,6)21(17,4)5/h7-10,13,17H,11-12H2,1-6H3/b16-13+,24-18-
• InChIKey: XUJVIRZZWYEJRH-JFWIQPJLSA-N
• XLogP: 6.12
• TPSA: 38.66 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 2
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	373.92
LogP ≤ 5	6.12
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(Z)-[(3E)-3-[(4-chlorophenyl)methylidene]-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino] 2,2-dimethylpropanoate?

The IUPAC name of [(Z)-[(3E)-3-[(4-chlorophenyl)methylidene]-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino] 2,2-dimethylpropanoate (CID 134101852) is [(Z)-[(3E)-3-[(4-chlorophenyl)methylidene]-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino] 2,2-dimethylpropanoate.

What is the SMILES notation for [(Z)-[(3E)-3-[(4-chlorophenyl)methylidene]-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino] 2,2-dimethylpropanoate?

The canonical SMILES for [(Z)-[(3E)-3-[(4-chlorophenyl)methylidene]-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino] 2,2-dimethylpropanoate is CC(C)(C)C(=O)O/N=C1C(=C/c2ccc(Cl)cc2)/C2CCC/1(C)C2(C)C.

What is the InChIKey of [(Z)-[(3E)-3-[(4-chlorophenyl)methylidene]-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino] 2,2-dimethylpropanoate?

The InChIKey is XUJVIRZZWYEJRH-JFWIQPJLSA-N. The full InChI is InChI=1S/C22H28ClNO2/c1-20(2,3)19(25)26-24-18-16(13-14-7-9-15(23)10-8-14)17-11-12-22(18,6)21(17,4)5/h7-10,13,17H,11-12H2,1-6H3/b16-13+,24-18-.

What are the key properties of [(Z)-[(3E)-3-[(4-chlorophenyl)methylidene]-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino] 2,2-dimethylpropanoate?

[(Z)-[(3E)-3-[(4-chlorophenyl)methylidene]-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino] 2,2-dimethylpropanoate has a molecular weight of 373.92 g/mol, XLogP of 6.12, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for [(Z)-[(3E)-3-[(4-chlorophenyl)methylidene]-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino] 2,2-dimethylpropanoate is sourced from PubChem (CID 134101852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).