4-aminophenol;4-[2-(1,1,3,3-tetramethyl-6-octyl-2H-inden-5-yl)prop-1-enyl]benzoic acid

C37H49NO3 — CID 70456216

About 4-aminophenol;4-[2-(1,1,3,3-tetramethyl-6-octyl-2H-inden-5-yl)prop-1-enyl]benzoic acid

4-aminophenol;4-[2-(1,1,3,3-tetramethyl-6-octyl-2H-inden-5-yl)prop-1-enyl]benzoic acid (PubChem CID 70456216) has the molecular formula C37H49NO3 and a molecular weight of 555.80 g/mol. Its IUPAC name is 4-aminophenol;4-[2-(1,1,3,3-tetramethyl-6-octyl-2H-inden-5-yl)prop-1-enyl]benzoic acid.

Molecular Properties

• Compound Name: 4-aminophenol;4-[2-(1,1,3,3-tetramethyl-6-octyl-2H-inden-5-yl)prop-1-enyl]benzoic acid
• PubChem CID: 70456216
• Molecular Formula: C37H49NO3
• Molecular Weight: 555.80 g/mol
• Exact Mass: 555.37
• IUPAC Name: 4-aminophenol;4-[2-(1,1,3,3-tetramethyl-6-octyl-2H-inden-5-yl)prop-1-enyl]benzoic acid
• SMILES: CCCCCCCCc1cc2c(cc1C(C)=Cc1ccc(C(=O)O)cc1)C(C)(C)CC2(C)C.Nc1ccc(O)cc1
• InChI: InChI=1S/C31H42O2.C6H7NO/c1-7-8-9-10-11-12-13-25-19-27-28(31(5,6)21-30(27,3)4)20-26(25)22(2)18-23-14-16-24(17-15-23)29(32)33;7-5-1-3-6(8)4-2-5/h14-20H,7-13,21H2,1-6H3,(H,32,33);1-4,8H,7H2
• InChIKey: ROJDJYAKXBKGLI-UHFFFAOYSA-N
• XLogP: 9.78
• TPSA: 83.55 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 3
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	555.80
LogP ≤ 5	9.78
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': 'Aliphatic_long_chain', '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-(1,1,3,3-tetramethyl-6-octyl-2H-inden-5-yl)prop-1-enyl]benzoic acid?

The IUPAC name of 4-aminophenol;4-[2-(1,1,3,3-tetramethyl-6-octyl-2H-inden-5-yl)prop-1-enyl]benzoic acid (CID 70456216) is 4-aminophenol;4-[2-(1,1,3,3-tetramethyl-6-octyl-2H-inden-5-yl)prop-1-enyl]benzoic acid.

What is the SMILES notation for 4-aminophenol;4-[2-(1,1,3,3-tetramethyl-6-octyl-2H-inden-5-yl)prop-1-enyl]benzoic acid?

The canonical SMILES for 4-aminophenol;4-[2-(1,1,3,3-tetramethyl-6-octyl-2H-inden-5-yl)prop-1-enyl]benzoic acid is CCCCCCCCc1cc2c(cc1C(C)=Cc1ccc(C(=O)O)cc1)C(C)(C)CC2(C)C.Nc1ccc(O)cc1.

What is the InChIKey of 4-aminophenol;4-[2-(1,1,3,3-tetramethyl-6-octyl-2H-inden-5-yl)prop-1-enyl]benzoic acid?

The InChIKey is ROJDJYAKXBKGLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H42O2.C6H7NO/c1-7-8-9-10-11-12-13-25-19-27-28(31(5,6)21-30(27,3)4)20-26(25)22(2)18-23-14-16-24(17-15-23)29(32)33;7-5-1-3-6(8)4-2-5/h14-20H,7-13,21H2,1-6H3,(H,32,33);1-4,8H,7H2.

What are the key properties of 4-aminophenol;4-[2-(1,1,3,3-tetramethyl-6-octyl-2H-inden-5-yl)prop-1-enyl]benzoic acid?

4-aminophenol;4-[2-(1,1,3,3-tetramethyl-6-octyl-2H-inden-5-yl)prop-1-enyl]benzoic acid has a molecular weight of 555.80 g/mol, XLogP of 9.78, 10 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4-aminophenol;4-[2-(1,1,3,3-tetramethyl-6-octyl-2H-inden-5-yl)prop-1-enyl]benzoic acid is sourced from PubChem (CID 70456216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).