[[4-[(4-fluorophenyl)carbamoyl]-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino] 2,4-dichlorobenzoate

C24H23Cl2FN2O3 — CID 4714804

About [[4-[(4-fluorophenyl)carbamoyl]-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino] 2,4-dichlorobenzoate

[[4-[(4-fluorophenyl)carbamoyl]-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino] 2,4-dichlorobenzoate (PubChem CID 4714804) has the molecular formula C24H23Cl2FN2O3 and a molecular weight of 477.36 g/mol. Its IUPAC name is [[4-[(4-fluorophenyl)carbamoyl]-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino] 2,4-dichlorobenzoate.

Molecular Properties

• Compound Name: [[4-[(4-fluorophenyl)carbamoyl]-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino] 2,4-dichlorobenzoate
• PubChem CID: 4714804
• Molecular Formula: C24H23Cl2FN2O3
• Molecular Weight: 477.36 g/mol
• Exact Mass: 476.11
• IUPAC Name: [[4-[(4-fluorophenyl)carbamoyl]-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino] 2,4-dichlorobenzoate
• SMILES: CC12CCC(C(=O)Nc3ccc(F)cc3)(CC1=NOC(=O)c1ccc(Cl)cc1Cl)C2(C)C
• InChI: InChI=1S/C24H23Cl2FN2O3/c1-22(2)23(3)10-11-24(22,21(31)28-16-7-5-15(27)6-8-16)13-19(23)29-32-20(30)17-9-4-14(25)12-18(17)26/h4-9,12H,10-11,13H2,1-3H3,(H,28,31)
• InChIKey: QPDMZNVUBMYGBD-UHFFFAOYSA-N
• XLogP: 6.50
• TPSA: 67.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	477.36
LogP ≤ 5	6.50
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

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 [[4-[(4-fluorophenyl)carbamoyl]-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino] 2,4-dichlorobenzoate?

The IUPAC name of [[4-[(4-fluorophenyl)carbamoyl]-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino] 2,4-dichlorobenzoate (CID 4714804) is [[4-[(4-fluorophenyl)carbamoyl]-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino] 2,4-dichlorobenzoate.

What is the SMILES notation for [[4-[(4-fluorophenyl)carbamoyl]-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino] 2,4-dichlorobenzoate?

The canonical SMILES for [[4-[(4-fluorophenyl)carbamoyl]-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino] 2,4-dichlorobenzoate is CC12CCC(C(=O)Nc3ccc(F)cc3)(CC1=NOC(=O)c1ccc(Cl)cc1Cl)C2(C)C.

What is the InChIKey of [[4-[(4-fluorophenyl)carbamoyl]-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino] 2,4-dichlorobenzoate?

The InChIKey is QPDMZNVUBMYGBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23Cl2FN2O3/c1-22(2)23(3)10-11-24(22,21(31)28-16-7-5-15(27)6-8-16)13-19(23)29-32-20(30)17-9-4-14(25)12-18(17)26/h4-9,12H,10-11,13H2,1-3H3,(H,28,31).

What are the key properties of [[4-[(4-fluorophenyl)carbamoyl]-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino] 2,4-dichlorobenzoate?

[[4-[(4-fluorophenyl)carbamoyl]-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino] 2,4-dichlorobenzoate has a molecular weight of 477.36 g/mol, XLogP of 6.50, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [[4-[(4-fluorophenyl)carbamoyl]-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino] 2,4-dichlorobenzoate is sourced from PubChem (CID 4714804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).