2-[2-(4-tert-butylphenyl)ethynyl]-4-(5-fluoro-2-methylphenyl)-2-hydroxy-4-methyl-N-(4-methyl-1-oxo-2,3-benzoxazin-6-yl)pentanamide

C34H35FN2O4 — CID 15948410

About 2-[2-(4-tert-butylphenyl)ethynyl]-4-(5-fluoro-2-methylphenyl)-2-hydroxy-4-methyl-N-(4-methyl-1-oxo-2,3-benzoxazin-6-yl)pentanamide

2-[2-(4-tert-butylphenyl)ethynyl]-4-(5-fluoro-2-methylphenyl)-2-hydroxy-4-methyl-N-(4-methyl-1-oxo-2,3-benzoxazin-6-yl)pentanamide (PubChem CID 15948410) has the molecular formula C34H35FN2O4 and a molecular weight of 554.66 g/mol. Its IUPAC name is 2-[2-(4-tert-butylphenyl)ethynyl]-4-(5-fluoro-2-methylphenyl)-2-hydroxy-4-methyl-N-(4-methyl-1-oxo-2,3-benzoxazin-6-yl)pentanamide.

Molecular Properties

• Compound Name: 2-[2-(4-tert-butylphenyl)ethynyl]-4-(5-fluoro-2-methylphenyl)-2-hydroxy-4-methyl-N-(4-methyl-1-oxo-2,3-benzoxazin-6-yl)pentanamide
• PubChem CID: 15948410
• Molecular Formula: C34H35FN2O4
• Molecular Weight: 554.66 g/mol
• Exact Mass: 554.26
• IUPAC Name: 2-[2-(4-tert-butylphenyl)ethynyl]-4-(5-fluoro-2-methylphenyl)-2-hydroxy-4-methyl-N-(4-methyl-1-oxo-2,3-benzoxazin-6-yl)pentanamide
• SMILES: Cc1ccc(F)cc1C(C)(C)CC(O)(C#Cc1ccc(C(C)(C)C)cc1)C(=O)Nc1ccc2c(=O)onc(C)c2c1
• InChI: InChI=1S/C34H35FN2O4/c1-21-8-13-25(35)18-29(21)33(6,7)20-34(40,17-16-23-9-11-24(12-10-23)32(3,4)5)31(39)36-26-14-15-27-28(19-26)22(2)37-41-30(27)38/h8-15,18-19,40H,20H2,1-7H3,(H,36,39)
• InChIKey: BTEDIERRLUDEPC-UHFFFAOYSA-N
• XLogP: 6.33
• TPSA: 92.43 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	554.66
LogP ≤ 5	6.33
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-tert-butylphenyl)ethynyl]-4-(5-fluoro-2-methylphenyl)-2-hydroxy-4-methyl-N-(4-methyl-1-oxo-2,3-benzoxazin-6-yl)pentanamide?

The IUPAC name of 2-[2-(4-tert-butylphenyl)ethynyl]-4-(5-fluoro-2-methylphenyl)-2-hydroxy-4-methyl-N-(4-methyl-1-oxo-2,3-benzoxazin-6-yl)pentanamide (CID 15948410) is 2-[2-(4-tert-butylphenyl)ethynyl]-4-(5-fluoro-2-methylphenyl)-2-hydroxy-4-methyl-N-(4-methyl-1-oxo-2,3-benzoxazin-6-yl)pentanamide.

What is the SMILES notation for 2-[2-(4-tert-butylphenyl)ethynyl]-4-(5-fluoro-2-methylphenyl)-2-hydroxy-4-methyl-N-(4-methyl-1-oxo-2,3-benzoxazin-6-yl)pentanamide?

The canonical SMILES for 2-[2-(4-tert-butylphenyl)ethynyl]-4-(5-fluoro-2-methylphenyl)-2-hydroxy-4-methyl-N-(4-methyl-1-oxo-2,3-benzoxazin-6-yl)pentanamide is Cc1ccc(F)cc1C(C)(C)CC(O)(C#Cc1ccc(C(C)(C)C)cc1)C(=O)Nc1ccc2c(=O)onc(C)c2c1.

What is the InChIKey of 2-[2-(4-tert-butylphenyl)ethynyl]-4-(5-fluoro-2-methylphenyl)-2-hydroxy-4-methyl-N-(4-methyl-1-oxo-2,3-benzoxazin-6-yl)pentanamide?

The InChIKey is BTEDIERRLUDEPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H35FN2O4/c1-21-8-13-25(35)18-29(21)33(6,7)20-34(40,17-16-23-9-11-24(12-10-23)32(3,4)5)31(39)36-26-14-15-27-28(19-26)22(2)37-41-30(27)38/h8-15,18-19,40H,20H2,1-7H3,(H,36,39).

What are the key properties of 2-[2-(4-tert-butylphenyl)ethynyl]-4-(5-fluoro-2-methylphenyl)-2-hydroxy-4-methyl-N-(4-methyl-1-oxo-2,3-benzoxazin-6-yl)pentanamide?

2-[2-(4-tert-butylphenyl)ethynyl]-4-(5-fluoro-2-methylphenyl)-2-hydroxy-4-methyl-N-(4-methyl-1-oxo-2,3-benzoxazin-6-yl)pentanamide has a molecular weight of 554.66 g/mol, XLogP of 6.33, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-(4-tert-butylphenyl)ethynyl]-4-(5-fluoro-2-methylphenyl)-2-hydroxy-4-methyl-N-(4-methyl-1-oxo-2,3-benzoxazin-6-yl)pentanamide is sourced from PubChem (CID 15948410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).