sodium 2-[3,5-dihydroxy-4-[(E)-N-hydroxy-C-[2-(3-hydroxy-4-methoxyphenyl)ethyl]carbonimidoyl]phenoxy]acetate

C18H18NNaO8 — CID 135755531

IUPACsodium 2-[3,5-dihydroxy-4-[(E)-N-hydroxy-C-[2-(3-hydroxy-4-methoxyphenyl)ethyl]carbonimidoyl]phenoxy]acetate
SMILESCOc1ccc(CC/C(=N\O)c2c(O)cc(OCC(=O)[O-])cc2O)cc1O.[Na+]
InChIInChI=1S/C18H19NO8.Na/c1-26-16-5-3-10(6-13(16)20)2-4-12(19-25)18-14(21)7-11(8-15(18)22)27-9-17(23)24;/h3,5-8,20-22,25H,2,4,9H2,1H3,(H,23,24);/q;+1/p-1/b19-12+;
InChIKeyPKSJUKUDROEZDM-NNTHFVATSA-M
MW399.33 g/mol
LogP-2.24
Rot. Bonds8

About sodium 2-[3,5-dihydroxy-4-[(E)-N-hydroxy-C-[2-(3-hydroxy-4-methoxyphenyl)ethyl]carbonimidoyl]phenoxy]acetate

sodium 2-[3,5-dihydroxy-4-[(E)-N-hydroxy-C-[2-(3-hydroxy-4-methoxyphenyl)ethyl]carbonimidoyl]phenoxy]acetate (PubChem CID 135755531) has the molecular formula C18H18NNaO8 and a molecular weight of 399.33 g/mol. Its IUPAC name is sodium 2-[3,5-dihydroxy-4-[(E)-N-hydroxy-C-[2-(3-hydroxy-4-methoxyphenyl)ethyl]carbonimidoyl]phenoxy]acetate.

Molecular Properties

Compound Namesodium 2-[3,5-dihydroxy-4-[(E)-N-hydroxy-C-[2-(3-hydroxy-4-methoxyphenyl)ethyl]carbonimidoyl]phenoxy]acetate
PubChem CID135755531
Molecular FormulaC18H18NNaO8
Molecular Weight399.33 g/mol
Exact Mass399.09
IUPAC Namesodium 2-[3,5-dihydroxy-4-[(E)-N-hydroxy-C-[2-(3-hydroxy-4-methoxyphenyl)ethyl]carbonimidoyl]phenoxy]acetate
SMILESCOc1ccc(CC/C(=N\O)c2c(O)cc(OCC(=O)[O-])cc2O)cc1O.[Na+]
InChIInChI=1S/C18H19NO8.Na/c1-26-16-5-3-10(6-13(16)20)2-4-12(19-25)18-14(21)7-11(8-15(18)22)27-9-17(23)24;/h3,5-8,20-22,25H,2,4,9H2,1H3,(H,23,24);/q;+1/p-1/b19-12+;
InChIKeyPKSJUKUDROEZDM-NNTHFVATSA-M
XLogP-2.24
TPSA151.87 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.33
LogP ≤ 5-2.24
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze sodium 2-[3,5-dihydroxy-4-[(E)-N-hydroxy-C-[2-(3-hydroxy-4-methoxyphenyl)ethyl]carbonimidoyl]phenoxy]acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[4-(2-aminoethoxy)-2,6-dihydroxyphenyl]-3-(3-hydroxy-4-methoxyphenyl)propan-1-one
CID 12649334
1,7-bis(3-hydroxy-4-methoxyphenyl)heptane-3,5-dione
CID 22501459
1-(4,6-dihydroxy-2,3-dimethoxyphenyl)-3-(3-hydroxy-4-methoxyphenyl)propan-1-one
CID 118898649
1-(2,6-dihydroxy-4-methoxyphenyl)-3-(3-hydroxy-4-propoxyphenyl)propan-1-one
CID 161090757
ethyl 3-(3-hydroxy-4-methoxyphenyl)propanoate
CID 10867928
magnesium bis(3-(4-hydroxy-3-methoxyphenyl)propanoate)
CID 154644614
5-[4-(3-hydroxy-4-methoxyphenyl)butyl]-2-methoxyphenol
CID 57066187
3-(3-hydroxy-4-methoxyphenyl)propanoic acid;2-hydroxy-2-methylpropanoic acid
CID 160639510
CID 158607345
CID 158607345
2-(3-hydroxy-4-methoxyphenyl)ethylcarbamic acid
CID 174214574
5-(2-aminoethyl)-2-methoxyphenol chloride
CID 53313231
1-[2,6-dihydroxy-4-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-3-(3-hydroxy-4-methoxyphenyl)propan-1-one
CID 68519297

Frequently Asked Questions

What is the IUPAC name of sodium 2-[3,5-dihydroxy-4-[(E)-N-hydroxy-C-[2-(3-hydroxy-4-methoxyphenyl)ethyl]carbonimidoyl]phenoxy]acetate?
The IUPAC name of sodium 2-[3,5-dihydroxy-4-[(E)-N-hydroxy-C-[2-(3-hydroxy-4-methoxyphenyl)ethyl]carbonimidoyl]phenoxy]acetate (CID 135755531) is sodium 2-[3,5-dihydroxy-4-[(E)-N-hydroxy-C-[2-(3-hydroxy-4-methoxyphenyl)ethyl]carbonimidoyl]phenoxy]acetate.
What is the SMILES notation for sodium 2-[3,5-dihydroxy-4-[(E)-N-hydroxy-C-[2-(3-hydroxy-4-methoxyphenyl)ethyl]carbonimidoyl]phenoxy]acetate?
The canonical SMILES for sodium 2-[3,5-dihydroxy-4-[(E)-N-hydroxy-C-[2-(3-hydroxy-4-methoxyphenyl)ethyl]carbonimidoyl]phenoxy]acetate is COc1ccc(CC/C(=N\O)c2c(O)cc(OCC(=O)[O-])cc2O)cc1O.[Na+].
What is the InChIKey of sodium 2-[3,5-dihydroxy-4-[(E)-N-hydroxy-C-[2-(3-hydroxy-4-methoxyphenyl)ethyl]carbonimidoyl]phenoxy]acetate?
The InChIKey is PKSJUKUDROEZDM-NNTHFVATSA-M. The full InChI is InChI=1S/C18H19NO8.Na/c1-26-16-5-3-10(6-13(16)20)2-4-12(19-25)18-14(21)7-11(8-15(18)22)27-9-17(23)24;/h3,5-8,20-22,25H,2,4,9H2,1H3,(H,23,24);/q;+1/p-1/b19-12+;.
What are the key properties of sodium 2-[3,5-dihydroxy-4-[(E)-N-hydroxy-C-[2-(3-hydroxy-4-methoxyphenyl)ethyl]carbonimidoyl]phenoxy]acetate?
sodium 2-[3,5-dihydroxy-4-[(E)-N-hydroxy-C-[2-(3-hydroxy-4-methoxyphenyl)ethyl]carbonimidoyl]phenoxy]acetate has a molecular weight of 399.33 g/mol, XLogP of -2.24, 8 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 2-[3,5-dihydroxy-4-[(E)-N-hydroxy-C-[2-(3-hydroxy-4-methoxyphenyl)ethyl]carbonimidoyl]phenoxy]acetate is sourced from PubChem (CID 135755531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).