7-[3-[(benzhydrylidenehydrazinylidene)methyl]-2-bicyclo[2.2.1]heptanyl]hept-5-enoic acid

C28H32N2O2 — CID 57272710

About 7-[3-[(benzhydrylidenehydrazinylidene)methyl]-2-bicyclo[2.2.1]heptanyl]hept-5-enoic acid

7-[3-[(benzhydrylidenehydrazinylidene)methyl]-2-bicyclo[2.2.1]heptanyl]hept-5-enoic acid (PubChem CID 57272710) has the molecular formula C28H32N2O2 and a molecular weight of 428.58 g/mol. Its IUPAC name is 7-[3-[(benzhydrylidenehydrazinylidene)methyl]-2-bicyclo[2.2.1]heptanyl]hept-5-enoic acid.

Molecular Properties

• Compound Name: 7-[3-[(benzhydrylidenehydrazinylidene)methyl]-2-bicyclo[2.2.1]heptanyl]hept-5-enoic acid
• PubChem CID: 57272710
• Molecular Formula: C28H32N2O2
• Molecular Weight: 428.58 g/mol
• Exact Mass: 428.25
• IUPAC Name: 7-[3-[(benzhydrylidenehydrazinylidene)methyl]-2-bicyclo[2.2.1]heptanyl]hept-5-enoic acid
• SMILES: O=C(O)CCCC=CCC1C2CCC(C2)C1C=NN=C(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C28H32N2O2/c31-27(32)16-10-2-1-9-15-25-23-17-18-24(19-23)26(25)20-29-30-28(21-11-5-3-6-12-21)22-13-7-4-8-14-22/h1,3-9,11-14,20,23-26H,2,10,15-19H2,(H,31,32)
• InChIKey: VPRGOTHADSUSTA-UHFFFAOYSA-N
• XLogP: 6.37
• TPSA: 62.02 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 10
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	428.58
LogP ≤ 5	6.37
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 7-[3-[(benzhydrylidenehydrazinylidene)methyl]-2-bicyclo[2.2.1]heptanyl]hept-5-enoic acid?

The IUPAC name of 7-[3-[(benzhydrylidenehydrazinylidene)methyl]-2-bicyclo[2.2.1]heptanyl]hept-5-enoic acid (CID 57272710) is 7-[3-[(benzhydrylidenehydrazinylidene)methyl]-2-bicyclo[2.2.1]heptanyl]hept-5-enoic acid.

What is the SMILES notation for 7-[3-[(benzhydrylidenehydrazinylidene)methyl]-2-bicyclo[2.2.1]heptanyl]hept-5-enoic acid?

The canonical SMILES for 7-[3-[(benzhydrylidenehydrazinylidene)methyl]-2-bicyclo[2.2.1]heptanyl]hept-5-enoic acid is O=C(O)CCCC=CCC1C2CCC(C2)C1C=NN=C(c1ccccc1)c1ccccc1.

What is the InChIKey of 7-[3-[(benzhydrylidenehydrazinylidene)methyl]-2-bicyclo[2.2.1]heptanyl]hept-5-enoic acid?

The InChIKey is VPRGOTHADSUSTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N2O2/c31-27(32)16-10-2-1-9-15-25-23-17-18-24(19-23)26(25)20-29-30-28(21-11-5-3-6-12-21)22-13-7-4-8-14-22/h1,3-9,11-14,20,23-26H,2,10,15-19H2,(H,31,32).

What are the key properties of 7-[3-[(benzhydrylidenehydrazinylidene)methyl]-2-bicyclo[2.2.1]heptanyl]hept-5-enoic acid?

7-[3-[(benzhydrylidenehydrazinylidene)methyl]-2-bicyclo[2.2.1]heptanyl]hept-5-enoic acid has a molecular weight of 428.58 g/mol, XLogP of 6.37, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[3-[(benzhydrylidenehydrazinylidene)methyl]-2-bicyclo[2.2.1]heptanyl]hept-5-enoic acid is sourced from PubChem (CID 57272710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).