cyanoiminomethyl 4-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalene-2-carbonyl)benzoate

C25H26N2O3 — CID 10092518

About cyanoiminomethyl 4-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalene-2-carbonyl)benzoate

cyanoiminomethyl 4-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalene-2-carbonyl)benzoate (PubChem CID 10092518) has the molecular formula C25H26N2O3 and a molecular weight of 402.49 g/mol. Its IUPAC name is cyanoiminomethyl 4-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalene-2-carbonyl)benzoate.

Molecular Properties

• Compound Name: cyanoiminomethyl 4-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalene-2-carbonyl)benzoate
• PubChem CID: 10092518
• Molecular Formula: C25H26N2O3
• Molecular Weight: 402.49 g/mol
• Exact Mass: 402.19
• IUPAC Name: cyanoiminomethyl 4-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalene-2-carbonyl)benzoate
• SMILES: Cc1cc2c(cc1C(=O)c1ccc(C(=O)O/C=N/C#N)cc1)C(C)(C)CCC2(C)C
• InChI: InChI=1S/C25H26N2O3/c1-16-12-20-21(25(4,5)11-10-24(20,2)3)13-19(16)22(28)17-6-8-18(9-7-17)23(29)30-15-27-14-26/h6-9,12-13,15H,10-11H2,1-5H3/b27-15+
• InChIKey: KWMXSGUGUOIWJP-JFLMPSFJSA-N
• XLogP: 5.24
• TPSA: 79.52 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	402.49
LogP ≤ 5	5.24
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of cyanoiminomethyl 4-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalene-2-carbonyl)benzoate?

The IUPAC name of cyanoiminomethyl 4-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalene-2-carbonyl)benzoate (CID 10092518) is cyanoiminomethyl 4-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalene-2-carbonyl)benzoate.

What is the SMILES notation for cyanoiminomethyl 4-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalene-2-carbonyl)benzoate?

The canonical SMILES for cyanoiminomethyl 4-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalene-2-carbonyl)benzoate is Cc1cc2c(cc1C(=O)c1ccc(C(=O)O/C=N/C#N)cc1)C(C)(C)CCC2(C)C.

What is the InChIKey of cyanoiminomethyl 4-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalene-2-carbonyl)benzoate?

The InChIKey is KWMXSGUGUOIWJP-JFLMPSFJSA-N. The full InChI is InChI=1S/C25H26N2O3/c1-16-12-20-21(25(4,5)11-10-24(20,2)3)13-19(16)22(28)17-6-8-18(9-7-17)23(29)30-15-27-14-26/h6-9,12-13,15H,10-11H2,1-5H3/b27-15+.

What are the key properties of cyanoiminomethyl 4-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalene-2-carbonyl)benzoate?

cyanoiminomethyl 4-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalene-2-carbonyl)benzoate has a molecular weight of 402.49 g/mol, XLogP of 5.24, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for cyanoiminomethyl 4-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalene-2-carbonyl)benzoate is sourced from PubChem (CID 10092518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).