disodium;[5-[4-(3,5-dimethoxyphenyl)-1H-imidazol-5-yl]-2-methoxyphenyl] phosphate

C18H17N2Na2O7P — CID 77050796

IUPACdisodium;[5-[4-(3,5-dimethoxyphenyl)-1H-imidazol-5-yl]-2-methoxyphenyl] phosphate
SMILESCOc1cc(OC)cc(-c2nc[nH]c2-c2ccc(OC)c(OP(=O)([O-])[O-])c2)c1.[Na+].[Na+]
InChIInChI=1S/C18H19N2O7P.2Na/c1-24-13-6-12(7-14(9-13)25-2)18-17(19-10-20-18)11-4-5-15(26-3)16(8-11)27-28(21,22)23;;/h4-10H,1-3H3,(H,19,20)(H2,21,22,23);;/q;2*+1/p-2
InChIKeyDMSYYHRIGXVRHA-UHFFFAOYSA-L
MW450.30 g/mol
LogP-4.01
Rot. Bonds7

About disodium;[5-[4-(3,5-dimethoxyphenyl)-1H-imidazol-5-yl]-2-methoxyphenyl] phosphate

disodium;[5-[4-(3,5-dimethoxyphenyl)-1H-imidazol-5-yl]-2-methoxyphenyl] phosphate (PubChem CID 77050796) has the molecular formula C18H17N2Na2O7P and a molecular weight of 450.30 g/mol. Its IUPAC name is disodium;[5-[4-(3,5-dimethoxyphenyl)-1H-imidazol-5-yl]-2-methoxyphenyl] phosphate.

Molecular Properties

Compound Namedisodium;[5-[4-(3,5-dimethoxyphenyl)-1H-imidazol-5-yl]-2-methoxyphenyl] phosphate
PubChem CID77050796
Molecular FormulaC18H17N2Na2O7P
Molecular Weight450.30 g/mol
Exact Mass450.06
IUPAC Namedisodium;[5-[4-(3,5-dimethoxyphenyl)-1H-imidazol-5-yl]-2-methoxyphenyl] phosphate
SMILESCOc1cc(OC)cc(-c2nc[nH]c2-c2ccc(OC)c(OP(=O)([O-])[O-])c2)c1.[Na+].[Na+]
InChIInChI=1S/C18H19N2O7P.2Na/c1-24-13-6-12(7-14(9-13)25-2)18-17(19-10-20-18)11-4-5-15(26-3)16(8-11)27-28(21,22)23;;/h4-10H,1-3H3,(H,19,20)(H2,21,22,23);;/q;2*+1/p-2
InChIKeyDMSYYHRIGXVRHA-UHFFFAOYSA-L
XLogP-4.01
TPSA128.79 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.30
LogP ≤ 5-4.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of disodium;[5-[4-(3,5-dimethoxyphenyl)-1H-imidazol-5-yl]-2-methoxyphenyl] phosphate?
The IUPAC name of disodium;[5-[4-(3,5-dimethoxyphenyl)-1H-imidazol-5-yl]-2-methoxyphenyl] phosphate (CID 77050796) is disodium;[5-[4-(3,5-dimethoxyphenyl)-1H-imidazol-5-yl]-2-methoxyphenyl] phosphate.
What is the SMILES notation for disodium;[5-[4-(3,5-dimethoxyphenyl)-1H-imidazol-5-yl]-2-methoxyphenyl] phosphate?
The canonical SMILES for disodium;[5-[4-(3,5-dimethoxyphenyl)-1H-imidazol-5-yl]-2-methoxyphenyl] phosphate is COc1cc(OC)cc(-c2nc[nH]c2-c2ccc(OC)c(OP(=O)([O-])[O-])c2)c1.[Na+].[Na+].
What is the InChIKey of disodium;[5-[4-(3,5-dimethoxyphenyl)-1H-imidazol-5-yl]-2-methoxyphenyl] phosphate?
The InChIKey is DMSYYHRIGXVRHA-UHFFFAOYSA-L. The full InChI is InChI=1S/C18H19N2O7P.2Na/c1-24-13-6-12(7-14(9-13)25-2)18-17(19-10-20-18)11-4-5-15(26-3)16(8-11)27-28(21,22)23;;/h4-10H,1-3H3,(H,19,20)(H2,21,22,23);;/q;2*+1/p-2.
What are the key properties of disodium;[5-[4-(3,5-dimethoxyphenyl)-1H-imidazol-5-yl]-2-methoxyphenyl] phosphate?
disodium;[5-[4-(3,5-dimethoxyphenyl)-1H-imidazol-5-yl]-2-methoxyphenyl] phosphate has a molecular weight of 450.30 g/mol, XLogP of -4.01, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;[5-[4-(3,5-dimethoxyphenyl)-1H-imidazol-5-yl]-2-methoxyphenyl] phosphate is sourced from PubChem (CID 77050796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).