5-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalene-2-carbonyl)-N-(2-phenoxyethyl)furan-2-carboxamide

C29H33NO4 — CID 21045708

About 5-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalene-2-carbonyl)-N-(2-phenoxyethyl)furan-2-carboxamide

5-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalene-2-carbonyl)-N-(2-phenoxyethyl)furan-2-carboxamide (PubChem CID 21045708) has the molecular formula C29H33NO4 and a molecular weight of 459.59 g/mol. Its IUPAC name is 5-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalene-2-carbonyl)-N-(2-phenoxyethyl)furan-2-carboxamide.

Molecular Properties

• Compound Name: 5-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalene-2-carbonyl)-N-(2-phenoxyethyl)furan-2-carboxamide
• PubChem CID: 21045708
• Molecular Formula: C29H33NO4
• Molecular Weight: 459.59 g/mol
• Exact Mass: 459.24
• IUPAC Name: 5-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalene-2-carbonyl)-N-(2-phenoxyethyl)furan-2-carboxamide
• SMILES: Cc1cc2c(cc1C(=O)c1ccc(C(=O)NCCOc3ccccc3)o1)C(C)(C)CCC2(C)C
• InChI: InChI=1S/C29H33NO4/c1-19-17-22-23(29(4,5)14-13-28(22,2)3)18-21(19)26(31)24-11-12-25(34-24)27(32)30-15-16-33-20-9-7-6-8-10-20/h6-12,17-18H,13-16H2,1-5H3,(H,30,32)
• InChIKey: YQVMSAUXUMSRSV-UHFFFAOYSA-N
• XLogP: 5.98
• TPSA: 68.54 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	459.59
LogP ≤ 5	5.98
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalene-2-carbonyl)-N-(2-phenoxyethyl)furan-2-carboxamide?

The IUPAC name of 5-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalene-2-carbonyl)-N-(2-phenoxyethyl)furan-2-carboxamide (CID 21045708) is 5-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalene-2-carbonyl)-N-(2-phenoxyethyl)furan-2-carboxamide.

What is the SMILES notation for 5-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalene-2-carbonyl)-N-(2-phenoxyethyl)furan-2-carboxamide?

The canonical SMILES for 5-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalene-2-carbonyl)-N-(2-phenoxyethyl)furan-2-carboxamide is Cc1cc2c(cc1C(=O)c1ccc(C(=O)NCCOc3ccccc3)o1)C(C)(C)CCC2(C)C.

What is the InChIKey of 5-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalene-2-carbonyl)-N-(2-phenoxyethyl)furan-2-carboxamide?

The InChIKey is YQVMSAUXUMSRSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33NO4/c1-19-17-22-23(29(4,5)14-13-28(22,2)3)18-21(19)26(31)24-11-12-25(34-24)27(32)30-15-16-33-20-9-7-6-8-10-20/h6-12,17-18H,13-16H2,1-5H3,(H,30,32).

What are the key properties of 5-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalene-2-carbonyl)-N-(2-phenoxyethyl)furan-2-carboxamide?

5-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalene-2-carbonyl)-N-(2-phenoxyethyl)furan-2-carboxamide has a molecular weight of 459.59 g/mol, XLogP of 5.98, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalene-2-carbonyl)-N-(2-phenoxyethyl)furan-2-carboxamide is sourced from PubChem (CID 21045708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).