(4-aminophenyl) 4-[2-(6-ethyl-1,1,3,3-tetramethyl-2H-inden-5-yl)prop-1-enyl]benzoate

C31H35NO2 — CID 70456249

About (4-aminophenyl) 4-[2-(6-ethyl-1,1,3,3-tetramethyl-2H-inden-5-yl)prop-1-enyl]benzoate

(4-aminophenyl) 4-[2-(6-ethyl-1,1,3,3-tetramethyl-2H-inden-5-yl)prop-1-enyl]benzoate (PubChem CID 70456249) has the molecular formula C31H35NO2 and a molecular weight of 453.63 g/mol. Its IUPAC name is (4-aminophenyl) 4-[2-(6-ethyl-1,1,3,3-tetramethyl-2H-inden-5-yl)prop-1-enyl]benzoate.

Molecular Properties

• Compound Name: (4-aminophenyl) 4-[2-(6-ethyl-1,1,3,3-tetramethyl-2H-inden-5-yl)prop-1-enyl]benzoate
• PubChem CID: 70456249
• Molecular Formula: C31H35NO2
• Molecular Weight: 453.63 g/mol
• Exact Mass: 453.27
• IUPAC Name: (4-aminophenyl) 4-[2-(6-ethyl-1,1,3,3-tetramethyl-2H-inden-5-yl)prop-1-enyl]benzoate
• SMILES: CCc1cc2c(cc1C(C)=Cc1ccc(C(=O)Oc3ccc(N)cc3)cc1)C(C)(C)CC2(C)C
• InChI: InChI=1S/C31H35NO2/c1-7-22-17-27-28(31(5,6)19-30(27,3)4)18-26(22)20(2)16-21-8-10-23(11-9-21)29(33)34-25-14-12-24(32)13-15-25/h8-18H,7,19,32H2,1-6H3
• InChIKey: XMXKNMLGHSFKMD-UHFFFAOYSA-N
• XLogP: 7.57
• TPSA: 52.32 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	453.63
LogP ≤ 5	7.57
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'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4-aminophenyl) 4-[2-(6-ethyl-1,1,3,3-tetramethyl-2H-inden-5-yl)prop-1-enyl]benzoate?

The IUPAC name of (4-aminophenyl) 4-[2-(6-ethyl-1,1,3,3-tetramethyl-2H-inden-5-yl)prop-1-enyl]benzoate (CID 70456249) is (4-aminophenyl) 4-[2-(6-ethyl-1,1,3,3-tetramethyl-2H-inden-5-yl)prop-1-enyl]benzoate.

What is the SMILES notation for (4-aminophenyl) 4-[2-(6-ethyl-1,1,3,3-tetramethyl-2H-inden-5-yl)prop-1-enyl]benzoate?

The canonical SMILES for (4-aminophenyl) 4-[2-(6-ethyl-1,1,3,3-tetramethyl-2H-inden-5-yl)prop-1-enyl]benzoate is CCc1cc2c(cc1C(C)=Cc1ccc(C(=O)Oc3ccc(N)cc3)cc1)C(C)(C)CC2(C)C.

What is the InChIKey of (4-aminophenyl) 4-[2-(6-ethyl-1,1,3,3-tetramethyl-2H-inden-5-yl)prop-1-enyl]benzoate?

The InChIKey is XMXKNMLGHSFKMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35NO2/c1-7-22-17-27-28(31(5,6)19-30(27,3)4)18-26(22)20(2)16-21-8-10-23(11-9-21)29(33)34-25-14-12-24(32)13-15-25/h8-18H,7,19,32H2,1-6H3.

What are the key properties of (4-aminophenyl) 4-[2-(6-ethyl-1,1,3,3-tetramethyl-2H-inden-5-yl)prop-1-enyl]benzoate?

(4-aminophenyl) 4-[2-(6-ethyl-1,1,3,3-tetramethyl-2H-inden-5-yl)prop-1-enyl]benzoate has a molecular weight of 453.63 g/mol, XLogP of 7.57, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (4-aminophenyl) 4-[2-(6-ethyl-1,1,3,3-tetramethyl-2H-inden-5-yl)prop-1-enyl]benzoate is sourced from PubChem (CID 70456249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).