sodium;2-[3-[[3-(4-acetyl-3-hydroxy-2-propylphenoxy)-2-hydroxypropyl]amino]-2-cyanoanilino]-2-oxoacetic acid;hydride

C23H26N3NaO7 — CID 173424033

IUPACsodium;2-[3-[[3-(4-acetyl-3-hydroxy-2-propylphenoxy)-2-hydroxypropyl]amino]-2-cyanoanilino]-2-oxoacetic acid;hydride
SMILESCCCc1c(OCC(O)CNc2cccc(NC(=O)C(=O)O)c2C#N)ccc(C(C)=O)c1O.[H-].[Na+]
InChIInChI=1S/C23H25N3O7.Na.H/c1-3-5-16-20(9-8-15(13(2)27)21(16)29)33-12-14(28)11-25-18-6-4-7-19(17(18)10-24)26-22(30)23(31)32;;/h4,6-9,14,25,28-29H,3,5,11-12H2,1-2H3,(H,26,30)(H,31,32);;/q;+1;-1
InChIKeyTVMQATNHMQOQOV-UHFFFAOYSA-N
MW479.47 g/mol
LogP-0.59
Rot. Bonds10

About sodium;2-[3-[[3-(4-acetyl-3-hydroxy-2-propylphenoxy)-2-hydroxypropyl]amino]-2-cyanoanilino]-2-oxoacetic acid;hydride

sodium;2-[3-[[3-(4-acetyl-3-hydroxy-2-propylphenoxy)-2-hydroxypropyl]amino]-2-cyanoanilino]-2-oxoacetic acid;hydride (PubChem CID 173424033) has the molecular formula C23H26N3NaO7 and a molecular weight of 479.47 g/mol. Its IUPAC name is sodium;2-[3-[[3-(4-acetyl-3-hydroxy-2-propylphenoxy)-2-hydroxypropyl]amino]-2-cyanoanilino]-2-oxoacetic acid;hydride.

Molecular Properties

Compound Namesodium;2-[3-[[3-(4-acetyl-3-hydroxy-2-propylphenoxy)-2-hydroxypropyl]amino]-2-cyanoanilino]-2-oxoacetic acid;hydride
PubChem CID173424033
Molecular FormulaC23H26N3NaO7
Molecular Weight479.47 g/mol
Exact Mass479.17
IUPAC Namesodium;2-[3-[[3-(4-acetyl-3-hydroxy-2-propylphenoxy)-2-hydroxypropyl]amino]-2-cyanoanilino]-2-oxoacetic acid;hydride
SMILESCCCc1c(OCC(O)CNc2cccc(NC(=O)C(=O)O)c2C#N)ccc(C(C)=O)c1O.[H-].[Na+]
InChIInChI=1S/C23H25N3O7.Na.H/c1-3-5-16-20(9-8-15(13(2)27)21(16)29)33-12-14(28)11-25-18-6-4-7-19(17(18)10-24)26-22(30)23(31)32;;/h4,6-9,14,25,28-29H,3,5,11-12H2,1-2H3,(H,26,30)(H,31,32);;/q;+1;-1
InChIKeyTVMQATNHMQOQOV-UHFFFAOYSA-N
XLogP-0.59
TPSA168.98 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.47
LogP ≤ 5-0.59
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze sodium;2-[3-[[3-(4-acetyl-3-hydroxy-2-propylphenoxy)-2-hydroxypropyl]amino]-2-cyanoanilino]-2-oxoacetic acid;hydride with MolForge

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Related Compounds

sodium 2-[3-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)-2-hydroxypropoxy]-2-cyanoanilino]-2-oxoacetate
CID 23718955
acetic acid;1-[4-[3-(2-chlorophenoxy)-2-hydroxypropoxy]-2-hydroxy-3-propylphenyl]ethanone
CID 21247296
1-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)-2-hydroxypropoxy]-8-propylnaphthalene-2-carboxylic acid
CID 57281049
2-[4-[3-[4-acetyl-3-hydroxy-2-(3,3,3-trifluoropropyl)phenoxy]-2-hydroxypropoxy]-3-methoxyanilino]-2-oxoacetic acid
CID 19818575
sodium;7-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)-2-hydroxypropoxy]-4-oxo-8-propylchromene-2-carboxylic acid;hydride
CID 173053035
3-[[4-[(4-acetyl-3-hydroxy-2-propylphenoxy)methyl]phenyl]-hydroxymethyl]benzonitrile
CID 66699549
1-[4-(3,3-dihydroxypropoxy)-2-hydroxy-3-propylphenyl]ethanone
CID 70485136
1-(2-hydroxy-4-pentoxy-3-propylphenyl)ethanone thiocyanate
CID 21294042
2-[5-[3-[4-acetyl-3-hydroxy-2-(3,3,3-trifluoropropyl)phenoxy]propoxy]-4-cyano-2-methylanilino]-2-oxoacetic acid
CID 19818607
3-[[4-[(4-acetyl-3-hydroxy-2-propylphenoxy)methyl]anilino]methyl]benzonitrile
CID 66699598
3-(4-acetyl-3-hydroxy-2-propylphenoxy)-7-(2-hydroxypropoxy)-8-propylnaphthalene-2-carboxylic acid
CID 70505351
N-[2-[4-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)-2-hydroxypropoxy]-3-fluorophenyl]ethyl]methanesulfonamide
CID 14425693

Frequently Asked Questions

What is the IUPAC name of sodium;2-[3-[[3-(4-acetyl-3-hydroxy-2-propylphenoxy)-2-hydroxypropyl]amino]-2-cyanoanilino]-2-oxoacetic acid;hydride?
The IUPAC name of sodium;2-[3-[[3-(4-acetyl-3-hydroxy-2-propylphenoxy)-2-hydroxypropyl]amino]-2-cyanoanilino]-2-oxoacetic acid;hydride (CID 173424033) is sodium;2-[3-[[3-(4-acetyl-3-hydroxy-2-propylphenoxy)-2-hydroxypropyl]amino]-2-cyanoanilino]-2-oxoacetic acid;hydride.
What is the SMILES notation for sodium;2-[3-[[3-(4-acetyl-3-hydroxy-2-propylphenoxy)-2-hydroxypropyl]amino]-2-cyanoanilino]-2-oxoacetic acid;hydride?
The canonical SMILES for sodium;2-[3-[[3-(4-acetyl-3-hydroxy-2-propylphenoxy)-2-hydroxypropyl]amino]-2-cyanoanilino]-2-oxoacetic acid;hydride is CCCc1c(OCC(O)CNc2cccc(NC(=O)C(=O)O)c2C#N)ccc(C(C)=O)c1O.[H-].[Na+].
What is the InChIKey of sodium;2-[3-[[3-(4-acetyl-3-hydroxy-2-propylphenoxy)-2-hydroxypropyl]amino]-2-cyanoanilino]-2-oxoacetic acid;hydride?
The InChIKey is TVMQATNHMQOQOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N3O7.Na.H/c1-3-5-16-20(9-8-15(13(2)27)21(16)29)33-12-14(28)11-25-18-6-4-7-19(17(18)10-24)26-22(30)23(31)32;;/h4,6-9,14,25,28-29H,3,5,11-12H2,1-2H3,(H,26,30)(H,31,32);;/q;+1;-1.
What are the key properties of sodium;2-[3-[[3-(4-acetyl-3-hydroxy-2-propylphenoxy)-2-hydroxypropyl]amino]-2-cyanoanilino]-2-oxoacetic acid;hydride?
sodium;2-[3-[[3-(4-acetyl-3-hydroxy-2-propylphenoxy)-2-hydroxypropyl]amino]-2-cyanoanilino]-2-oxoacetic acid;hydride has a molecular weight of 479.47 g/mol, XLogP of -0.59, 10 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;2-[3-[[3-(4-acetyl-3-hydroxy-2-propylphenoxy)-2-hydroxypropyl]amino]-2-cyanoanilino]-2-oxoacetic acid;hydride is sourced from PubChem (CID 173424033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).