sodium 4-[9-[[3-methoxy-4-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]phenyl]methyl]carbazol-4-yl]oxybutanoate

C35H31N2NaO6 — CID 59571763

About sodium 4-[9-[[3-methoxy-4-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]phenyl]methyl]carbazol-4-yl]oxybutanoate

sodium 4-[9-[[3-methoxy-4-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]phenyl]methyl]carbazol-4-yl]oxybutanoate (PubChem CID 59571763) has the molecular formula C35H31N2NaO6 and a molecular weight of 598.63 g/mol. Its IUPAC name is sodium 4-[9-[[3-methoxy-4-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]phenyl]methyl]carbazol-4-yl]oxybutanoate.

Molecular Properties

• Compound Name: sodium 4-[9-[[3-methoxy-4-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]phenyl]methyl]carbazol-4-yl]oxybutanoate
• PubChem CID: 59571763
• Molecular Formula: C35H31N2NaO6
• Molecular Weight: 598.63 g/mol
• Exact Mass: 598.21
• IUPAC Name: sodium 4-[9-[[3-methoxy-4-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]phenyl]methyl]carbazol-4-yl]oxybutanoate
• SMILES: COc1cc(Cn2c3ccccc3c3c(OCCCC(=O)[O-])cccc32)ccc1OCc1nc(-c2ccccc2)oc1C.[Na+]
• InChI: InChI=1S/C35H32N2O6.Na/c1-23-27(36-35(43-23)25-10-4-3-5-11-25)22-42-30-18-17-24(20-32(30)40-2)21-37-28-13-7-6-12-26(28)34-29(37)14-8-15-31(34)41-19-9-16-33(38)39;/h3-8,10-15,17-18,20H,9,16,19,21-22H2,1-2H3,(H,38,39);/q;+1/p-1
• InChIKey: WMNNVNJLGJRIMD-UHFFFAOYSA-M
• XLogP: 3.31
• TPSA: 98.78 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	598.63
LogP ≤ 5	3.31
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of sodium 4-[9-[[3-methoxy-4-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]phenyl]methyl]carbazol-4-yl]oxybutanoate?

The IUPAC name of sodium 4-[9-[[3-methoxy-4-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]phenyl]methyl]carbazol-4-yl]oxybutanoate (CID 59571763) is sodium 4-[9-[[3-methoxy-4-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]phenyl]methyl]carbazol-4-yl]oxybutanoate.

What is the SMILES notation for sodium 4-[9-[[3-methoxy-4-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]phenyl]methyl]carbazol-4-yl]oxybutanoate?

The canonical SMILES for sodium 4-[9-[[3-methoxy-4-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]phenyl]methyl]carbazol-4-yl]oxybutanoate is COc1cc(Cn2c3ccccc3c3c(OCCCC(=O)[O-])cccc32)ccc1OCc1nc(-c2ccccc2)oc1C.[Na+].

What is the InChIKey of sodium 4-[9-[[3-methoxy-4-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]phenyl]methyl]carbazol-4-yl]oxybutanoate?

The InChIKey is WMNNVNJLGJRIMD-UHFFFAOYSA-M. The full InChI is InChI=1S/C35H32N2O6.Na/c1-23-27(36-35(43-23)25-10-4-3-5-11-25)22-42-30-18-17-24(20-32(30)40-2)21-37-28-13-7-6-12-26(28)34-29(37)14-8-15-31(34)41-19-9-16-33(38)39;/h3-8,10-15,17-18,20H,9,16,19,21-22H2,1-2H3,(H,38,39);/q;+1/p-1.

What are the key properties of sodium 4-[9-[[3-methoxy-4-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]phenyl]methyl]carbazol-4-yl]oxybutanoate?

sodium 4-[9-[[3-methoxy-4-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]phenyl]methyl]carbazol-4-yl]oxybutanoate has a molecular weight of 598.63 g/mol, XLogP of 3.31, 12 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for sodium 4-[9-[[3-methoxy-4-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]phenyl]methyl]carbazol-4-yl]oxybutanoate is sourced from PubChem (CID 59571763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).