4-[N-cyano-C-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)carbonimidoyl]benzoic acid

C24H26N2O2 — CID 10177429

About 4-[N-cyano-C-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)carbonimidoyl]benzoic acid

4-[N-cyano-C-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)carbonimidoyl]benzoic acid (PubChem CID 10177429) has the molecular formula C24H26N2O2 and a molecular weight of 374.48 g/mol. Its IUPAC name is 4-[N-cyano-C-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)carbonimidoyl]benzoic acid.

Molecular Properties

• Compound Name: 4-[N-cyano-C-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)carbonimidoyl]benzoic acid
• PubChem CID: 10177429
• Molecular Formula: C24H26N2O2
• Molecular Weight: 374.48 g/mol
• Exact Mass: 374.20
• IUPAC Name: 4-[N-cyano-C-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)carbonimidoyl]benzoic acid
• SMILES: Cc1cc2c(cc1/C(=N/C#N)c1ccc(C(=O)O)cc1)C(C)(C)CCC2(C)C
• InChI: InChI=1S/C24H26N2O2/c1-15-12-19-20(24(4,5)11-10-23(19,2)3)13-18(15)21(26-14-25)16-6-8-17(9-7-16)22(27)28/h6-9,12-13H,10-11H2,1-5H3,(H,27,28)/b26-21+
• InChIKey: JFASFNMFUSJUQS-YYADALCUSA-N
• XLogP: 5.36
• TPSA: 73.45 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	374.48
LogP ≤ 5	5.36
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[N-cyano-C-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)carbonimidoyl]benzoic acid?

The IUPAC name of 4-[N-cyano-C-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)carbonimidoyl]benzoic acid (CID 10177429) is 4-[N-cyano-C-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)carbonimidoyl]benzoic acid.

What is the SMILES notation for 4-[N-cyano-C-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)carbonimidoyl]benzoic acid?

The canonical SMILES for 4-[N-cyano-C-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)carbonimidoyl]benzoic acid is Cc1cc2c(cc1/C(=N/C#N)c1ccc(C(=O)O)cc1)C(C)(C)CCC2(C)C.

What is the InChIKey of 4-[N-cyano-C-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)carbonimidoyl]benzoic acid?

The InChIKey is JFASFNMFUSJUQS-YYADALCUSA-N. The full InChI is InChI=1S/C24H26N2O2/c1-15-12-19-20(24(4,5)11-10-23(19,2)3)13-18(15)21(26-14-25)16-6-8-17(9-7-16)22(27)28/h6-9,12-13H,10-11H2,1-5H3,(H,27,28)/b26-21+.

What are the key properties of 4-[N-cyano-C-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)carbonimidoyl]benzoic acid?

4-[N-cyano-C-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)carbonimidoyl]benzoic acid has a molecular weight of 374.48 g/mol, XLogP of 5.36, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[N-cyano-C-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)carbonimidoyl]benzoic acid is sourced from PubChem (CID 10177429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).