prop-2-enyl 4-[[N-benzyl-C-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)carbonimidoyl]amino]benzoate

C32H36N2O2 — CID 18916167

About prop-2-enyl 4-[[N-benzyl-C-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)carbonimidoyl]amino]benzoate

prop-2-enyl 4-[[N-benzyl-C-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)carbonimidoyl]amino]benzoate (PubChem CID 18916167) has the molecular formula C32H36N2O2 and a molecular weight of 480.65 g/mol. Its IUPAC name is prop-2-enyl 4-[[N-benzyl-C-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)carbonimidoyl]amino]benzoate.

Molecular Properties

• Compound Name: prop-2-enyl 4-[[N-benzyl-C-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)carbonimidoyl]amino]benzoate
• PubChem CID: 18916167
• Molecular Formula: C32H36N2O2
• Molecular Weight: 480.65 g/mol
• Exact Mass: 480.28
• IUPAC Name: prop-2-enyl 4-[[N-benzyl-C-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)carbonimidoyl]amino]benzoate
• SMILES: C=CCOC(=O)c1ccc(N/C(=N/Cc2ccccc2)c2ccc3c(c2)C(C)(C)CCC3(C)C)cc1
• InChI: InChI=1S/C32H36N2O2/c1-6-20-36-30(35)24-12-15-26(16-13-24)34-29(33-22-23-10-8-7-9-11-23)25-14-17-27-28(21-25)32(4,5)19-18-31(27,2)3/h6-17,21H,1,18-20,22H2,2-5H3,(H,33,34)
• InChIKey: KIPOSMURRDVEEP-UHFFFAOYSA-N
• XLogP: 7.44
• TPSA: 50.69 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	480.65
LogP ≤ 5	7.44
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of prop-2-enyl 4-[[N-benzyl-C-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)carbonimidoyl]amino]benzoate?

The IUPAC name of prop-2-enyl 4-[[N-benzyl-C-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)carbonimidoyl]amino]benzoate (CID 18916167) is prop-2-enyl 4-[[N-benzyl-C-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)carbonimidoyl]amino]benzoate.

What is the SMILES notation for prop-2-enyl 4-[[N-benzyl-C-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)carbonimidoyl]amino]benzoate?

The canonical SMILES for prop-2-enyl 4-[[N-benzyl-C-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)carbonimidoyl]amino]benzoate is C=CCOC(=O)c1ccc(N/C(=N/Cc2ccccc2)c2ccc3c(c2)C(C)(C)CCC3(C)C)cc1.

What is the InChIKey of prop-2-enyl 4-[[N-benzyl-C-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)carbonimidoyl]amino]benzoate?

The InChIKey is KIPOSMURRDVEEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H36N2O2/c1-6-20-36-30(35)24-12-15-26(16-13-24)34-29(33-22-23-10-8-7-9-11-23)25-14-17-27-28(21-25)32(4,5)19-18-31(27,2)3/h6-17,21H,1,18-20,22H2,2-5H3,(H,33,34).

What are the key properties of prop-2-enyl 4-[[N-benzyl-C-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)carbonimidoyl]amino]benzoate?

prop-2-enyl 4-[[N-benzyl-C-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)carbonimidoyl]amino]benzoate has a molecular weight of 480.65 g/mol, XLogP of 7.44, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for prop-2-enyl 4-[[N-benzyl-C-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)carbonimidoyl]amino]benzoate is sourced from PubChem (CID 18916167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).