[(Z)-[4-[(3,5-dimethylphenyl)carbamoyl]-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino] 2-chlorobenzoate

C26H29ClN2O3 — CID 6198126

About [(Z)-[4-[(3,5-dimethylphenyl)carbamoyl]-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino] 2-chlorobenzoate

[(Z)-[4-[(3,5-dimethylphenyl)carbamoyl]-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino] 2-chlorobenzoate (PubChem CID 6198126) has the molecular formula C26H29ClN2O3 and a molecular weight of 452.98 g/mol. Its IUPAC name is [(Z)-[4-[(3,5-dimethylphenyl)carbamoyl]-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino] 2-chlorobenzoate.

Molecular Properties

• Compound Name: [(Z)-[4-[(3,5-dimethylphenyl)carbamoyl]-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino] 2-chlorobenzoate
• PubChem CID: 6198126
• Molecular Formula: C26H29ClN2O3
• Molecular Weight: 452.98 g/mol
• Exact Mass: 452.19
• IUPAC Name: [(Z)-[4-[(3,5-dimethylphenyl)carbamoyl]-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino] 2-chlorobenzoate
• SMILES: Cc1cc(C)cc(NC(=O)C23CCC(C)(/C(=N\OC(=O)c4ccccc4Cl)C2)C3(C)C)c1
• InChI: InChI=1S/C26H29ClN2O3/c1-16-12-17(2)14-18(13-16)28-23(31)26-11-10-25(5,24(26,3)4)21(15-26)29-32-22(30)19-8-6-7-9-20(19)27/h6-9,12-14H,10-11,15H2,1-5H3,(H,28,31)/b29-21-
• InChIKey: NXQRPUMWMGPTRR-ANYBSYGZSA-N
• XLogP: 6.32
• 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	452.98
LogP ≤ 5	6.32
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 [(Z)-[4-[(3,5-dimethylphenyl)carbamoyl]-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino] 2-chlorobenzoate?

The IUPAC name of [(Z)-[4-[(3,5-dimethylphenyl)carbamoyl]-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino] 2-chlorobenzoate (CID 6198126) is [(Z)-[4-[(3,5-dimethylphenyl)carbamoyl]-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino] 2-chlorobenzoate.

What is the SMILES notation for [(Z)-[4-[(3,5-dimethylphenyl)carbamoyl]-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino] 2-chlorobenzoate?

The canonical SMILES for [(Z)-[4-[(3,5-dimethylphenyl)carbamoyl]-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino] 2-chlorobenzoate is Cc1cc(C)cc(NC(=O)C23CCC(C)(/C(=N\OC(=O)c4ccccc4Cl)C2)C3(C)C)c1.

What is the InChIKey of [(Z)-[4-[(3,5-dimethylphenyl)carbamoyl]-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino] 2-chlorobenzoate?

The InChIKey is NXQRPUMWMGPTRR-ANYBSYGZSA-N. The full InChI is InChI=1S/C26H29ClN2O3/c1-16-12-17(2)14-18(13-16)28-23(31)26-11-10-25(5,24(26,3)4)21(15-26)29-32-22(30)19-8-6-7-9-20(19)27/h6-9,12-14H,10-11,15H2,1-5H3,(H,28,31)/b29-21-.

What are the key properties of [(Z)-[4-[(3,5-dimethylphenyl)carbamoyl]-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino] 2-chlorobenzoate?

[(Z)-[4-[(3,5-dimethylphenyl)carbamoyl]-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino] 2-chlorobenzoate has a molecular weight of 452.98 g/mol, XLogP of 6.32, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [(Z)-[4-[(3,5-dimethylphenyl)carbamoyl]-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino] 2-chlorobenzoate is sourced from PubChem (CID 6198126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).