[[4-[(4-chloro-2-methylphenyl)carbamoyl]-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino] 4-methoxybenzoate

C26H29ClN2O4 — CID 4714406

About [[4-[(4-chloro-2-methylphenyl)carbamoyl]-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino] 4-methoxybenzoate

[[4-[(4-chloro-2-methylphenyl)carbamoyl]-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino] 4-methoxybenzoate (PubChem CID 4714406) has the molecular formula C26H29ClN2O4 and a molecular weight of 468.98 g/mol. Its IUPAC name is [[4-[(4-chloro-2-methylphenyl)carbamoyl]-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino] 4-methoxybenzoate.

Molecular Properties

• Compound Name: [[4-[(4-chloro-2-methylphenyl)carbamoyl]-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino] 4-methoxybenzoate
• PubChem CID: 4714406
• Molecular Formula: C26H29ClN2O4
• Molecular Weight: 468.98 g/mol
• Exact Mass: 468.18
• IUPAC Name: [[4-[(4-chloro-2-methylphenyl)carbamoyl]-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino] 4-methoxybenzoate
• SMILES: COc1ccc(C(=O)ON=C2CC3(C(=O)Nc4ccc(Cl)cc4C)CCC2(C)C3(C)C)cc1
• InChI: InChI=1S/C26H29ClN2O4/c1-16-14-18(27)8-11-20(16)28-23(31)26-13-12-25(4,24(26,2)3)21(15-26)29-33-22(30)17-6-9-19(32-5)10-7-17/h6-11,14H,12-13,15H2,1-5H3,(H,28,31)
• InChIKey: IMIHFIAZZLCZBZ-UHFFFAOYSA-N
• XLogP: 6.02
• TPSA: 76.99 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	468.98
LogP ≤ 5	6.02
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

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-chloro-2-methylphenyl)carbamoyl]-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino] 4-methoxybenzoate?

The IUPAC name of [[4-[(4-chloro-2-methylphenyl)carbamoyl]-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino] 4-methoxybenzoate (CID 4714406) is [[4-[(4-chloro-2-methylphenyl)carbamoyl]-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino] 4-methoxybenzoate.

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

The canonical SMILES for [[4-[(4-chloro-2-methylphenyl)carbamoyl]-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino] 4-methoxybenzoate is COc1ccc(C(=O)ON=C2CC3(C(=O)Nc4ccc(Cl)cc4C)CCC2(C)C3(C)C)cc1.

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

The InChIKey is IMIHFIAZZLCZBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29ClN2O4/c1-16-14-18(27)8-11-20(16)28-23(31)26-13-12-25(4,24(26,2)3)21(15-26)29-33-22(30)17-6-9-19(32-5)10-7-17/h6-11,14H,12-13,15H2,1-5H3,(H,28,31).

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

[[4-[(4-chloro-2-methylphenyl)carbamoyl]-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino] 4-methoxybenzoate has a molecular weight of 468.98 g/mol, XLogP of 6.02, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [[4-[(4-chloro-2-methylphenyl)carbamoyl]-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino] 4-methoxybenzoate is sourced from PubChem (CID 4714406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).