sodium 2-[3-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)-2-hydroxypropoxy]-2-cyanoanilino]-2-oxoacetate

C23H23N2NaO8 — CID 23718955

IUPACsodium 2-[3-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)-2-hydroxypropoxy]-2-cyanoanilino]-2-oxoacetate
SMILESCCCc1c(OCC(O)COc2cccc(NC(=O)C(=O)[O-])c2C#N)ccc(C(C)=O)c1O.[Na+]
InChIInChI=1S/C23H24N2O8.Na/c1-3-5-16-20(9-8-15(13(2)26)21(16)28)33-12-14(27)11-32-19-7-4-6-18(17(19)10-24)25-22(29)23(30)31;/h4,6-9,14,27-28H,3,5,11-12H2,1-2H3,(H,25,29)(H,30,31);/q;+1/p-1
InChIKeyGNCGWCZRIZAHMV-UHFFFAOYSA-M
MW478.43 g/mol
LogP-2.07
Rot. Bonds10

About sodium 2-[3-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)-2-hydroxypropoxy]-2-cyanoanilino]-2-oxoacetate

sodium 2-[3-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)-2-hydroxypropoxy]-2-cyanoanilino]-2-oxoacetate (PubChem CID 23718955) has the molecular formula C23H23N2NaO8 and a molecular weight of 478.43 g/mol. Its IUPAC name is sodium 2-[3-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)-2-hydroxypropoxy]-2-cyanoanilino]-2-oxoacetate.

Molecular Properties

Compound Namesodium 2-[3-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)-2-hydroxypropoxy]-2-cyanoanilino]-2-oxoacetate
PubChem CID23718955
Molecular FormulaC23H23N2NaO8
Molecular Weight478.43 g/mol
Exact Mass478.14
IUPAC Namesodium 2-[3-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)-2-hydroxypropoxy]-2-cyanoanilino]-2-oxoacetate
SMILESCCCc1c(OCC(O)COc2cccc(NC(=O)C(=O)[O-])c2C#N)ccc(C(C)=O)c1O.[Na+]
InChIInChI=1S/C23H24N2O8.Na/c1-3-5-16-20(9-8-15(13(2)26)21(16)28)33-12-14(27)11-32-19-7-4-6-18(17(19)10-24)25-22(29)23(30)31;/h4,6-9,14,27-28H,3,5,11-12H2,1-2H3,(H,25,29)(H,30,31);/q;+1/p-1
InChIKeyGNCGWCZRIZAHMV-UHFFFAOYSA-M
XLogP-2.07
TPSA169.01 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.43
LogP ≤ 5-2.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of sodium 2-[3-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)-2-hydroxypropoxy]-2-cyanoanilino]-2-oxoacetate?
The IUPAC name of sodium 2-[3-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)-2-hydroxypropoxy]-2-cyanoanilino]-2-oxoacetate (CID 23718955) is sodium 2-[3-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)-2-hydroxypropoxy]-2-cyanoanilino]-2-oxoacetate.
What is the SMILES notation for sodium 2-[3-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)-2-hydroxypropoxy]-2-cyanoanilino]-2-oxoacetate?
The canonical SMILES for sodium 2-[3-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)-2-hydroxypropoxy]-2-cyanoanilino]-2-oxoacetate is CCCc1c(OCC(O)COc2cccc(NC(=O)C(=O)[O-])c2C#N)ccc(C(C)=O)c1O.[Na+].
What is the InChIKey of sodium 2-[3-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)-2-hydroxypropoxy]-2-cyanoanilino]-2-oxoacetate?
The InChIKey is GNCGWCZRIZAHMV-UHFFFAOYSA-M. The full InChI is InChI=1S/C23H24N2O8.Na/c1-3-5-16-20(9-8-15(13(2)26)21(16)28)33-12-14(27)11-32-19-7-4-6-18(17(19)10-24)25-22(29)23(30)31;/h4,6-9,14,27-28H,3,5,11-12H2,1-2H3,(H,25,29)(H,30,31);/q;+1/p-1.
What are the key properties of sodium 2-[3-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)-2-hydroxypropoxy]-2-cyanoanilino]-2-oxoacetate?
sodium 2-[3-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)-2-hydroxypropoxy]-2-cyanoanilino]-2-oxoacetate has a molecular weight of 478.43 g/mol, XLogP of -2.07, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 2-[3-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)-2-hydroxypropoxy]-2-cyanoanilino]-2-oxoacetate is sourced from PubChem (CID 23718955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).