sodium [3-[4-[(Z)-2-cyano-2-(3,4-dimethoxyphenyl)ethenyl]phenoxy]-4,5,6-trihydroxyoxan-2-yl]methyl hydrogen phosphate

C23H25NNaO11P — CID 23673842

IUPACsodium [3-[4-[(Z)-2-cyano-2-(3,4-dimethoxyphenyl)ethenyl]phenoxy]-4,5,6-trihydroxyoxan-2-yl]methyl hydrogen phosphate
SMILESCOc1ccc(/C(C#N)=C/c2ccc(OC3C(COP(=O)([O-])O)OC(O)C(O)C3O)cc2)cc1OC.[Na+]
InChIInChI=1S/C23H26NO11P.Na/c1-31-17-8-5-14(10-18(17)32-2)15(11-24)9-13-3-6-16(7-4-13)34-22-19(12-33-36(28,29)30)35-23(27)21(26)20(22)25;/h3-10,19-23,25-27H,12H2,1-2H3,(H2,28,29,30);/q;+1/p-1/b15-9+;
InChIKeyLKKNEBMMDVZGNT-NSPIFIKESA-M
MW545.41 g/mol
LogP-2.56
Rot. Bonds9

About sodium [3-[4-[(Z)-2-cyano-2-(3,4-dimethoxyphenyl)ethenyl]phenoxy]-4,5,6-trihydroxyoxan-2-yl]methyl hydrogen phosphate

sodium [3-[4-[(Z)-2-cyano-2-(3,4-dimethoxyphenyl)ethenyl]phenoxy]-4,5,6-trihydroxyoxan-2-yl]methyl hydrogen phosphate (PubChem CID 23673842) has the molecular formula C23H25NNaO11P and a molecular weight of 545.41 g/mol. Its IUPAC name is sodium [3-[4-[(Z)-2-cyano-2-(3,4-dimethoxyphenyl)ethenyl]phenoxy]-4,5,6-trihydroxyoxan-2-yl]methyl hydrogen phosphate.

Molecular Properties

Compound Namesodium [3-[4-[(Z)-2-cyano-2-(3,4-dimethoxyphenyl)ethenyl]phenoxy]-4,5,6-trihydroxyoxan-2-yl]methyl hydrogen phosphate
PubChem CID23673842
Molecular FormulaC23H25NNaO11P
Molecular Weight545.41 g/mol
Exact Mass545.11
IUPAC Namesodium [3-[4-[(Z)-2-cyano-2-(3,4-dimethoxyphenyl)ethenyl]phenoxy]-4,5,6-trihydroxyoxan-2-yl]methyl hydrogen phosphate
SMILESCOc1ccc(/C(C#N)=C/c2ccc(OC3C(COP(=O)([O-])O)OC(O)C(O)C3O)cc2)cc1OC.[Na+]
InChIInChI=1S/C23H26NO11P.Na/c1-31-17-8-5-14(10-18(17)32-2)15(11-24)9-13-3-6-16(7-4-13)34-22-19(12-33-36(28,29)30)35-23(27)21(26)20(22)25;/h3-10,19-23,25-27H,12H2,1-2H3,(H2,28,29,30);/q;+1/p-1/b15-9+;
InChIKeyLKKNEBMMDVZGNT-NSPIFIKESA-M
XLogP-2.56
TPSA190.99 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.41
LogP ≤ 5-2.56
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of sodium [3-[4-[(Z)-2-cyano-2-(3,4-dimethoxyphenyl)ethenyl]phenoxy]-4,5,6-trihydroxyoxan-2-yl]methyl hydrogen phosphate?
The IUPAC name of sodium [3-[4-[(Z)-2-cyano-2-(3,4-dimethoxyphenyl)ethenyl]phenoxy]-4,5,6-trihydroxyoxan-2-yl]methyl hydrogen phosphate (CID 23673842) is sodium [3-[4-[(Z)-2-cyano-2-(3,4-dimethoxyphenyl)ethenyl]phenoxy]-4,5,6-trihydroxyoxan-2-yl]methyl hydrogen phosphate.
What is the SMILES notation for sodium [3-[4-[(Z)-2-cyano-2-(3,4-dimethoxyphenyl)ethenyl]phenoxy]-4,5,6-trihydroxyoxan-2-yl]methyl hydrogen phosphate?
The canonical SMILES for sodium [3-[4-[(Z)-2-cyano-2-(3,4-dimethoxyphenyl)ethenyl]phenoxy]-4,5,6-trihydroxyoxan-2-yl]methyl hydrogen phosphate is COc1ccc(/C(C#N)=C/c2ccc(OC3C(COP(=O)([O-])O)OC(O)C(O)C3O)cc2)cc1OC.[Na+].
What is the InChIKey of sodium [3-[4-[(Z)-2-cyano-2-(3,4-dimethoxyphenyl)ethenyl]phenoxy]-4,5,6-trihydroxyoxan-2-yl]methyl hydrogen phosphate?
The InChIKey is LKKNEBMMDVZGNT-NSPIFIKESA-M. The full InChI is InChI=1S/C23H26NO11P.Na/c1-31-17-8-5-14(10-18(17)32-2)15(11-24)9-13-3-6-16(7-4-13)34-22-19(12-33-36(28,29)30)35-23(27)21(26)20(22)25;/h3-10,19-23,25-27H,12H2,1-2H3,(H2,28,29,30);/q;+1/p-1/b15-9+;.
What are the key properties of sodium [3-[4-[(Z)-2-cyano-2-(3,4-dimethoxyphenyl)ethenyl]phenoxy]-4,5,6-trihydroxyoxan-2-yl]methyl hydrogen phosphate?
sodium [3-[4-[(Z)-2-cyano-2-(3,4-dimethoxyphenyl)ethenyl]phenoxy]-4,5,6-trihydroxyoxan-2-yl]methyl hydrogen phosphate has a molecular weight of 545.41 g/mol, XLogP of -2.56, 9 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for sodium [3-[4-[(Z)-2-cyano-2-(3,4-dimethoxyphenyl)ethenyl]phenoxy]-4,5,6-trihydroxyoxan-2-yl]methyl hydrogen phosphate is sourced from PubChem (CID 23673842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).