2-[[4-methoxy-3-[[(5-phenyl-1,2-oxazole-3-carbonyl)amino]methyl]phenyl]methyl]oxolane-2-carboxylic acid

C₂₄H₂₄N₂O₆ — CID 59712483

About 2-[[4-methoxy-3-[[(5-phenyl-1,2-oxazole-3-carbonyl)amino]methyl]phenyl]methyl]oxolane-2-carboxylic acid

2-[[4-methoxy-3-[[(5-phenyl-1,2-oxazole-3-carbonyl)amino]methyl]phenyl]methyl]oxolane-2-carboxylic acid (PubChem CID 59712483) has the molecular formula C₂₄H₂₄N₂O₆ and a molecular weight of 436.46 g/mol. Its IUPAC name is 2-[[4-methoxy-3-[[(5-phenyl-1,2-oxazole-3-carbonyl)amino]methyl]phenyl]methyl]oxolane-2-carboxylic acid.

Molecular Properties

• Compound Name: 2-[[4-methoxy-3-[[(5-phenyl-1,2-oxazole-3-carbonyl)amino]methyl]phenyl]methyl]oxolane-2-carboxylic acid
• PubChem CID: 59712483
• Molecular Formula: C₂₄H₂₄N₂O₆
• Molecular Weight: 436.46 g/mol
• Exact Mass: 436.16
• IUPAC Name: 2-[[4-methoxy-3-[[(5-phenyl-1,2-oxazole-3-carbonyl)amino]methyl]phenyl]methyl]oxolane-2-carboxylic acid
• SMILES: COc1ccc(CC2(C(=O)O)CCCO2)cc1CNC(=O)c1cc(-c2ccccc2)on1
• InChI: InChI=1S/C24H24N2O6/c1-30-20-9-8-16(14-24(23(28)29)10-5-11-31-24)12-18(20)15-25-22(27)19-13-21(32-26-19)17-6-3-2-4-7-17/h2-4,6-9,12-13H,5,10-11,14-15H2,1H3,(H,25,27)(H,28,29)
• InChIKey: COTXIGZVRJGGDQ-UHFFFAOYSA-N
• XLogP: 3.46
• TPSA: 110.89 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	436.46
LogP ≤ 5	3.46
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[[4-methoxy-3-[[(5-phenyl-1,2-oxazole-3-carbonyl)amino]methyl]phenyl]methyl]oxolane-2-carboxylic acid?

The IUPAC name of 2-[[4-methoxy-3-[[(5-phenyl-1,2-oxazole-3-carbonyl)amino]methyl]phenyl]methyl]oxolane-2-carboxylic acid (CID 59712483) is 2-[[4-methoxy-3-[[(5-phenyl-1,2-oxazole-3-carbonyl)amino]methyl]phenyl]methyl]oxolane-2-carboxylic acid.

What is the SMILES notation for 2-[[4-methoxy-3-[[(5-phenyl-1,2-oxazole-3-carbonyl)amino]methyl]phenyl]methyl]oxolane-2-carboxylic acid?

The canonical SMILES for 2-[[4-methoxy-3-[[(5-phenyl-1,2-oxazole-3-carbonyl)amino]methyl]phenyl]methyl]oxolane-2-carboxylic acid is COc1ccc(CC2(C(=O)O)CCCO2)cc1CNC(=O)c1cc(-c2ccccc2)on1.

What is the InChIKey of 2-[[4-methoxy-3-[[(5-phenyl-1,2-oxazole-3-carbonyl)amino]methyl]phenyl]methyl]oxolane-2-carboxylic acid?

The InChIKey is COTXIGZVRJGGDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N2O6/c1-30-20-9-8-16(14-24(23(28)29)10-5-11-31-24)12-18(20)15-25-22(27)19-13-21(32-26-19)17-6-3-2-4-7-17/h2-4,6-9,12-13H,5,10-11,14-15H2,1H3,(H,25,27)(H,28,29).

What are the key properties of 2-[[4-methoxy-3-[[(5-phenyl-1,2-oxazole-3-carbonyl)amino]methyl]phenyl]methyl]oxolane-2-carboxylic acid?

2-[[4-methoxy-3-[[(5-phenyl-1,2-oxazole-3-carbonyl)amino]methyl]phenyl]methyl]oxolane-2-carboxylic acid has a molecular weight of 436.46 g/mol, XLogP of 3.46, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-methoxy-3-[[(5-phenyl-1,2-oxazole-3-carbonyl)amino]methyl]phenyl]methyl]oxolane-2-carboxylic acid is sourced from PubChem (CID 59712483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 59712483 — identifiers, structure, computed properties (public domain)

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