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

C28H34N2O4 — CID 4714499

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

[[1,7,7-trimethyl-4-[(4-propan-2-ylphenyl)carbamoyl]-2-bicyclo[2.2.1]heptanylidene]amino] 4-methoxybenzoate (PubChem CID 4714499) has the molecular formula C28H34N2O4 and a molecular weight of 462.59 g/mol. Its IUPAC name is [[1,7,7-trimethyl-4-[(4-propan-2-ylphenyl)carbamoyl]-2-bicyclo[2.2.1]heptanylidene]amino] 4-methoxybenzoate.

Molecular Properties

• Compound Name: [[1,7,7-trimethyl-4-[(4-propan-2-ylphenyl)carbamoyl]-2-bicyclo[2.2.1]heptanylidene]amino] 4-methoxybenzoate
• PubChem CID: 4714499
• Molecular Formula: C28H34N2O4
• Molecular Weight: 462.59 g/mol
• Exact Mass: 462.25
• IUPAC Name: [[1,7,7-trimethyl-4-[(4-propan-2-ylphenyl)carbamoyl]-2-bicyclo[2.2.1]heptanylidene]amino] 4-methoxybenzoate
• SMILES: COc1ccc(C(=O)ON=C2CC3(C(=O)Nc4ccc(C(C)C)cc4)CCC2(C)C3(C)C)cc1
• InChI: InChI=1S/C28H34N2O4/c1-18(2)19-7-11-21(12-8-19)29-25(32)28-16-15-27(5,26(28,3)4)23(17-28)30-34-24(31)20-9-13-22(33-6)14-10-20/h7-14,18H,15-17H2,1-6H3,(H,29,32)
• InChIKey: NOWUBBOWDJUECR-UHFFFAOYSA-N
• XLogP: 6.19
• TPSA: 76.99 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	462.59
LogP ≤ 5	6.19
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 [[1,7,7-trimethyl-4-[(4-propan-2-ylphenyl)carbamoyl]-2-bicyclo[2.2.1]heptanylidene]amino] 4-methoxybenzoate?

The IUPAC name of [[1,7,7-trimethyl-4-[(4-propan-2-ylphenyl)carbamoyl]-2-bicyclo[2.2.1]heptanylidene]amino] 4-methoxybenzoate (CID 4714499) is [[1,7,7-trimethyl-4-[(4-propan-2-ylphenyl)carbamoyl]-2-bicyclo[2.2.1]heptanylidene]amino] 4-methoxybenzoate.

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

The canonical SMILES for [[1,7,7-trimethyl-4-[(4-propan-2-ylphenyl)carbamoyl]-2-bicyclo[2.2.1]heptanylidene]amino] 4-methoxybenzoate is COc1ccc(C(=O)ON=C2CC3(C(=O)Nc4ccc(C(C)C)cc4)CCC2(C)C3(C)C)cc1.

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

The InChIKey is NOWUBBOWDJUECR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34N2O4/c1-18(2)19-7-11-21(12-8-19)29-25(32)28-16-15-27(5,26(28,3)4)23(17-28)30-34-24(31)20-9-13-22(33-6)14-10-20/h7-14,18H,15-17H2,1-6H3,(H,29,32).

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

[[1,7,7-trimethyl-4-[(4-propan-2-ylphenyl)carbamoyl]-2-bicyclo[2.2.1]heptanylidene]amino] 4-methoxybenzoate has a molecular weight of 462.59 g/mol, XLogP of 6.19, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [[1,7,7-trimethyl-4-[(4-propan-2-ylphenyl)carbamoyl]-2-bicyclo[2.2.1]heptanylidene]amino] 4-methoxybenzoate is sourced from PubChem (CID 4714499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).