4-aminophenol;4-[2-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)ethenyl]benzoic acid

C30H35NO3 — CID 70455133

About 4-aminophenol;4-[2-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)ethenyl]benzoic acid

4-aminophenol;4-[2-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)ethenyl]benzoic acid (PubChem CID 70455133) has the molecular formula C30H35NO3 and a molecular weight of 457.61 g/mol. Its IUPAC name is 4-aminophenol;4-[2-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)ethenyl]benzoic acid.

Molecular Properties

• Compound Name: 4-aminophenol;4-[2-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)ethenyl]benzoic acid
• PubChem CID: 70455133
• Molecular Formula: C30H35NO3
• Molecular Weight: 457.61 g/mol
• Exact Mass: 457.26
• IUPAC Name: 4-aminophenol;4-[2-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)ethenyl]benzoic acid
• SMILES: Cc1cc2c(cc1C=Cc1ccc(C(=O)O)cc1)C(C)(C)CCC2(C)C.Nc1ccc(O)cc1
• InChI: InChI=1S/C24H28O2.C6H7NO/c1-16-14-20-21(24(4,5)13-12-23(20,2)3)15-19(16)11-8-17-6-9-18(10-7-17)22(25)26;7-5-1-3-6(8)4-2-5/h6-11,14-15H,12-13H2,1-5H3,(H,25,26);1-4,8H,7H2
• InChIKey: CPUQODWDSDAGEB-UHFFFAOYSA-N
• XLogP: 7.19
• TPSA: 83.55 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	457.61
LogP ≤ 5	7.19
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-aminophenol;4-[2-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)ethenyl]benzoic acid?

The IUPAC name of 4-aminophenol;4-[2-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)ethenyl]benzoic acid (CID 70455133) is 4-aminophenol;4-[2-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)ethenyl]benzoic acid.

What is the SMILES notation for 4-aminophenol;4-[2-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)ethenyl]benzoic acid?

The canonical SMILES for 4-aminophenol;4-[2-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)ethenyl]benzoic acid is Cc1cc2c(cc1C=Cc1ccc(C(=O)O)cc1)C(C)(C)CCC2(C)C.Nc1ccc(O)cc1.

What is the InChIKey of 4-aminophenol;4-[2-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)ethenyl]benzoic acid?

The InChIKey is CPUQODWDSDAGEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28O2.C6H7NO/c1-16-14-20-21(24(4,5)13-12-23(20,2)3)15-19(16)11-8-17-6-9-18(10-7-17)22(25)26;7-5-1-3-6(8)4-2-5/h6-11,14-15H,12-13H2,1-5H3,(H,25,26);1-4,8H,7H2.

What are the key properties of 4-aminophenol;4-[2-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)ethenyl]benzoic acid?

4-aminophenol;4-[2-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)ethenyl]benzoic acid has a molecular weight of 457.61 g/mol, XLogP of 7.19, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4-aminophenol;4-[2-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)ethenyl]benzoic acid is sourced from PubChem (CID 70455133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).