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

C35H31N2NaO6 — CID 59571724

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

sodium (2S)-2-[9-[[3-methoxy-4-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]phenyl]methyl]carbazol-4-yl]oxybutanoate (PubChem CID 59571724) has the molecular formula C35H31N2NaO6 and a molecular weight of 598.63 g/mol. Its IUPAC name is sodium (2S)-2-[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 (2S)-2-[9-[[3-methoxy-4-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]phenyl]methyl]carbazol-4-yl]oxybutanoate
• PubChem CID: 59571724
• Molecular Formula: C35H31N2NaO6
• Molecular Weight: 598.63 g/mol
• Exact Mass: 598.21
• IUPAC Name: sodium (2S)-2-[9-[[3-methoxy-4-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]phenyl]methyl]carbazol-4-yl]oxybutanoate
• SMILES: CC[C@H](Oc1cccc2c1c1ccccc1n2Cc1ccc(OCc2nc(-c3ccccc3)oc2C)c(OC)c1)C(=O)[O-].[Na+]
• InChI: InChI=1S/C35H32N2O6.Na/c1-4-29(35(38)39)43-31-16-10-15-28-33(31)25-13-8-9-14-27(25)37(28)20-23-17-18-30(32(19-23)40-3)41-21-26-22(2)42-34(36-26)24-11-6-5-7-12-24;/h5-19,29H,4,20-21H2,1-3H3,(H,38,39);/q;+1/p-1/t29-;/m0./s1
• InChIKey: WCXYMKYHDFPKLW-JMAPEOGHSA-M
• XLogP: 3.31
• TPSA: 98.78 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• 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

Frequently Asked Questions

What is the IUPAC name of sodium (2S)-2-[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 (2S)-2-[9-[[3-methoxy-4-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]phenyl]methyl]carbazol-4-yl]oxybutanoate (CID 59571724) is sodium (2S)-2-[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 (2S)-2-[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 (2S)-2-[9-[[3-methoxy-4-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]phenyl]methyl]carbazol-4-yl]oxybutanoate is CC[C@H](Oc1cccc2c1c1ccccc1n2Cc1ccc(OCc2nc(-c3ccccc3)oc2C)c(OC)c1)C(=O)[O-].[Na+].

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

The InChIKey is WCXYMKYHDFPKLW-JMAPEOGHSA-M. The full InChI is InChI=1S/C35H32N2O6.Na/c1-4-29(35(38)39)43-31-16-10-15-28-33(31)25-13-8-9-14-27(25)37(28)20-23-17-18-30(32(19-23)40-3)41-21-26-22(2)42-34(36-26)24-11-6-5-7-12-24;/h5-19,29H,4,20-21H2,1-3H3,(H,38,39);/q;+1/p-1/t29-;/m0./s1.

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

sodium (2S)-2-[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, 11 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for sodium (2S)-2-[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 59571724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).