[[2-dodecoxyimino-2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)acetyl]amino] benzoate

C35H50N2O4 — CID 173309753

About [[2-dodecoxyimino-2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)acetyl]amino] benzoate

[[2-dodecoxyimino-2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)acetyl]amino] benzoate (PubChem CID 173309753) has the molecular formula C35H50N2O4 and a molecular weight of 562.80 g/mol. Its IUPAC name is [[2-dodecoxyimino-2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)acetyl]amino] benzoate.

Molecular Properties

• Compound Name: [[2-dodecoxyimino-2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)acetyl]amino] benzoate
• PubChem CID: 173309753
• Molecular Formula: C35H50N2O4
• Molecular Weight: 562.80 g/mol
• Exact Mass: 562.38
• IUPAC Name: [[2-dodecoxyimino-2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)acetyl]amino] benzoate
• SMILES: CCCCCCCCCCCCON=C(C(=O)NOC(=O)c1ccccc1)c1ccc2c(c1)C(C)(C)CCC2(C)C
• InChI: InChI=1S/C35H50N2O4/c1-6-7-8-9-10-11-12-13-14-18-25-40-36-31(32(38)37-41-33(39)27-19-16-15-17-20-27)28-21-22-29-30(26-28)35(4,5)24-23-34(29,2)3/h15-17,19-22,26H,6-14,18,23-25H2,1-5H3,(H,37,38)
• InChIKey: PNVLVQOSSFZKBO-UHFFFAOYSA-N
• XLogP: 8.57
• TPSA: 76.99 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 15
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	562.80
LogP ≤ 5	8.57
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [[2-dodecoxyimino-2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)acetyl]amino] benzoate?

The IUPAC name of [[2-dodecoxyimino-2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)acetyl]amino] benzoate (CID 173309753) is [[2-dodecoxyimino-2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)acetyl]amino] benzoate.

What is the SMILES notation for [[2-dodecoxyimino-2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)acetyl]amino] benzoate?

The canonical SMILES for [[2-dodecoxyimino-2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)acetyl]amino] benzoate is CCCCCCCCCCCCON=C(C(=O)NOC(=O)c1ccccc1)c1ccc2c(c1)C(C)(C)CCC2(C)C.

What is the InChIKey of [[2-dodecoxyimino-2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)acetyl]amino] benzoate?

The InChIKey is PNVLVQOSSFZKBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H50N2O4/c1-6-7-8-9-10-11-12-13-14-18-25-40-36-31(32(38)37-41-33(39)27-19-16-15-17-20-27)28-21-22-29-30(26-28)35(4,5)24-23-34(29,2)3/h15-17,19-22,26H,6-14,18,23-25H2,1-5H3,(H,37,38).

What are the key properties of [[2-dodecoxyimino-2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)acetyl]amino] benzoate?

[[2-dodecoxyimino-2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)acetyl]amino] benzoate has a molecular weight of 562.80 g/mol, XLogP of 8.57, 15 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [[2-dodecoxyimino-2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)acetyl]amino] benzoate is sourced from PubChem (CID 173309753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).