butyl 2-hydroxy-4-[(2E)-2-hydroxyimino-2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)ethoxy]benzoate

C27H35NO5 — CID 11546969

About butyl 2-hydroxy-4-[(2E)-2-hydroxyimino-2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)ethoxy]benzoate

butyl 2-hydroxy-4-[(2E)-2-hydroxyimino-2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)ethoxy]benzoate (PubChem CID 11546969) has the molecular formula C27H35NO5 and a molecular weight of 453.58 g/mol. Its IUPAC name is butyl 2-hydroxy-4-[(2E)-2-hydroxyimino-2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)ethoxy]benzoate.

Molecular Properties

• Compound Name: butyl 2-hydroxy-4-[(2E)-2-hydroxyimino-2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)ethoxy]benzoate
• PubChem CID: 11546969
• Molecular Formula: C27H35NO5
• Molecular Weight: 453.58 g/mol
• Exact Mass: 453.25
• IUPAC Name: butyl 2-hydroxy-4-[(2E)-2-hydroxyimino-2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)ethoxy]benzoate
• SMILES: CCCCOC(=O)c1ccc(OC/C(=N/O)c2ccc3c(c2)C(C)(C)CCC3(C)C)cc1O
• InChI: InChI=1S/C27H35NO5/c1-6-7-14-32-25(30)20-10-9-19(16-24(20)29)33-17-23(28-31)18-8-11-21-22(15-18)27(4,5)13-12-26(21,2)3/h8-11,15-16,29,31H,6-7,12-14,17H2,1-5H3/b28-23-
• InChIKey: NLKBBLQJCOLHFB-NFFVHWSESA-N
• XLogP: 5.96
• TPSA: 88.35 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	453.58
LogP ≤ 5	5.96
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of butyl 2-hydroxy-4-[(2E)-2-hydroxyimino-2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)ethoxy]benzoate?

The IUPAC name of butyl 2-hydroxy-4-[(2E)-2-hydroxyimino-2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)ethoxy]benzoate (CID 11546969) is butyl 2-hydroxy-4-[(2E)-2-hydroxyimino-2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)ethoxy]benzoate.

What is the SMILES notation for butyl 2-hydroxy-4-[(2E)-2-hydroxyimino-2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)ethoxy]benzoate?

The canonical SMILES for butyl 2-hydroxy-4-[(2E)-2-hydroxyimino-2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)ethoxy]benzoate is CCCCOC(=O)c1ccc(OC/C(=N/O)c2ccc3c(c2)C(C)(C)CCC3(C)C)cc1O.

What is the InChIKey of butyl 2-hydroxy-4-[(2E)-2-hydroxyimino-2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)ethoxy]benzoate?

The InChIKey is NLKBBLQJCOLHFB-NFFVHWSESA-N. The full InChI is InChI=1S/C27H35NO5/c1-6-7-14-32-25(30)20-10-9-19(16-24(20)29)33-17-23(28-31)18-8-11-21-22(15-18)27(4,5)13-12-26(21,2)3/h8-11,15-16,29,31H,6-7,12-14,17H2,1-5H3/b28-23-.

What are the key properties of butyl 2-hydroxy-4-[(2E)-2-hydroxyimino-2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)ethoxy]benzoate?

butyl 2-hydroxy-4-[(2E)-2-hydroxyimino-2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)ethoxy]benzoate has a molecular weight of 453.58 g/mol, XLogP of 5.96, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for butyl 2-hydroxy-4-[(2E)-2-hydroxyimino-2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)ethoxy]benzoate is sourced from PubChem (CID 11546969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).