sodium;benzyl formate;4-[4-[4-[3-methyl-4-(methylamino)-1,2-oxazol-5-yl]phenyl]phenyl]oxane-4-carboxylate

C31H31N2NaO6 — CID 144534093

About sodium;benzyl formate;4-[4-[4-[3-methyl-4-(methylamino)-1,2-oxazol-5-yl]phenyl]phenyl]oxane-4-carboxylate

sodium;benzyl formate;4-[4-[4-[3-methyl-4-(methylamino)-1,2-oxazol-5-yl]phenyl]phenyl]oxane-4-carboxylate (PubChem CID 144534093) has the molecular formula C31H31N2NaO6 and a molecular weight of 550.59 g/mol. Its IUPAC name is sodium;benzyl formate;4-[4-[4-[3-methyl-4-(methylamino)-1,2-oxazol-5-yl]phenyl]phenyl]oxane-4-carboxylate.

Molecular Properties

• Compound Name: sodium;benzyl formate;4-[4-[4-[3-methyl-4-(methylamino)-1,2-oxazol-5-yl]phenyl]phenyl]oxane-4-carboxylate
• PubChem CID: 144534093
• Molecular Formula: C31H31N2NaO6
• Molecular Weight: 550.59 g/mol
• Exact Mass: 550.21
• IUPAC Name: sodium;benzyl formate;4-[4-[4-[3-methyl-4-(methylamino)-1,2-oxazol-5-yl]phenyl]phenyl]oxane-4-carboxylate
• SMILES: CNc1c(C)noc1-c1ccc(-c2ccc(C3(C(=O)[O-])CCOCC3)cc2)cc1.O=COCc1ccccc1.[Na+]
• InChI: InChI=1S/C23H24N2O4.C8H8O2.Na/c1-15-20(24-2)21(29-25-15)18-5-3-16(4-6-18)17-7-9-19(10-8-17)23(22(26)27)11-13-28-14-12-23;9-7-10-6-8-4-2-1-3-5-8;/h3-10,24H,11-14H2,1-2H3,(H,26,27);1-5,7H,6H2;/q;;+1/p-1
• InChIKey: YUXSNDVJDWMQIN-UHFFFAOYSA-M
• XLogP: 1.52
• TPSA: 113.72 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	550.59
LogP ≤ 5	1.52
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of sodium;benzyl formate;4-[4-[4-[3-methyl-4-(methylamino)-1,2-oxazol-5-yl]phenyl]phenyl]oxane-4-carboxylate?

The IUPAC name of sodium;benzyl formate;4-[4-[4-[3-methyl-4-(methylamino)-1,2-oxazol-5-yl]phenyl]phenyl]oxane-4-carboxylate (CID 144534093) is sodium;benzyl formate;4-[4-[4-[3-methyl-4-(methylamino)-1,2-oxazol-5-yl]phenyl]phenyl]oxane-4-carboxylate.

What is the SMILES notation for sodium;benzyl formate;4-[4-[4-[3-methyl-4-(methylamino)-1,2-oxazol-5-yl]phenyl]phenyl]oxane-4-carboxylate?

The canonical SMILES for sodium;benzyl formate;4-[4-[4-[3-methyl-4-(methylamino)-1,2-oxazol-5-yl]phenyl]phenyl]oxane-4-carboxylate is CNc1c(C)noc1-c1ccc(-c2ccc(C3(C(=O)[O-])CCOCC3)cc2)cc1.O=COCc1ccccc1.[Na+].

What is the InChIKey of sodium;benzyl formate;4-[4-[4-[3-methyl-4-(methylamino)-1,2-oxazol-5-yl]phenyl]phenyl]oxane-4-carboxylate?

The InChIKey is YUXSNDVJDWMQIN-UHFFFAOYSA-M. The full InChI is InChI=1S/C23H24N2O4.C8H8O2.Na/c1-15-20(24-2)21(29-25-15)18-5-3-16(4-6-18)17-7-9-19(10-8-17)23(22(26)27)11-13-28-14-12-23;9-7-10-6-8-4-2-1-3-5-8;/h3-10,24H,11-14H2,1-2H3,(H,26,27);1-5,7H,6H2;/q;;+1/p-1.

What are the key properties of sodium;benzyl formate;4-[4-[4-[3-methyl-4-(methylamino)-1,2-oxazol-5-yl]phenyl]phenyl]oxane-4-carboxylate?

sodium;benzyl formate;4-[4-[4-[3-methyl-4-(methylamino)-1,2-oxazol-5-yl]phenyl]phenyl]oxane-4-carboxylate has a molecular weight of 550.59 g/mol, XLogP of 1.52, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for sodium;benzyl formate;4-[4-[4-[3-methyl-4-(methylamino)-1,2-oxazol-5-yl]phenyl]phenyl]oxane-4-carboxylate is sourced from PubChem (CID 144534093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).