(4-aminophenyl) 4-[1-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)ethenyl]benzoate

C30H33NO2 — CID 20707155

About (4-aminophenyl) 4-[1-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)ethenyl]benzoate

(4-aminophenyl) 4-[1-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)ethenyl]benzoate (PubChem CID 20707155) has the molecular formula C30H33NO2 and a molecular weight of 439.60 g/mol. Its IUPAC name is (4-aminophenyl) 4-[1-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)ethenyl]benzoate.

Molecular Properties

• Compound Name: (4-aminophenyl) 4-[1-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)ethenyl]benzoate
• PubChem CID: 20707155
• Molecular Formula: C30H33NO2
• Molecular Weight: 439.60 g/mol
• Exact Mass: 439.25
• IUPAC Name: (4-aminophenyl) 4-[1-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)ethenyl]benzoate
• SMILES: C=C(c1ccc(C(=O)Oc2ccc(N)cc2)cc1)c1cc2c(cc1C)C(C)(C)CCC2(C)C
• InChI: InChI=1S/C30H33NO2/c1-19-17-26-27(30(5,6)16-15-29(26,3)4)18-25(19)20(2)21-7-9-22(10-8-21)28(32)33-24-13-11-23(31)12-14-24/h7-14,17-18H,2,15-16,31H2,1,3-6H3
• InChIKey: JZGHZYPZXZISPN-UHFFFAOYSA-N
• XLogP: 7.21
• TPSA: 52.32 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	439.60
LogP ≤ 5	7.21
H-Bond Donors ≤ 5	1
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': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4-aminophenyl) 4-[1-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)ethenyl]benzoate?

The IUPAC name of (4-aminophenyl) 4-[1-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)ethenyl]benzoate (CID 20707155) is (4-aminophenyl) 4-[1-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)ethenyl]benzoate.

What is the SMILES notation for (4-aminophenyl) 4-[1-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)ethenyl]benzoate?

The canonical SMILES for (4-aminophenyl) 4-[1-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)ethenyl]benzoate is C=C(c1ccc(C(=O)Oc2ccc(N)cc2)cc1)c1cc2c(cc1C)C(C)(C)CCC2(C)C.

What is the InChIKey of (4-aminophenyl) 4-[1-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)ethenyl]benzoate?

The InChIKey is JZGHZYPZXZISPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33NO2/c1-19-17-26-27(30(5,6)16-15-29(26,3)4)18-25(19)20(2)21-7-9-22(10-8-21)28(32)33-24-13-11-23(31)12-14-24/h7-14,17-18H,2,15-16,31H2,1,3-6H3.

What are the key properties of (4-aminophenyl) 4-[1-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)ethenyl]benzoate?

(4-aminophenyl) 4-[1-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)ethenyl]benzoate has a molecular weight of 439.60 g/mol, XLogP of 7.21, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (4-aminophenyl) 4-[1-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)ethenyl]benzoate is sourced from PubChem (CID 20707155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).