disodium;[1-(4,5-dimethoxy-2-nitrophenyl)-2-(2-hydroxyphenyl)ethyl] phosphate

C16H16NNa2O9P — CID 67652291

IUPACdisodium;[1-(4,5-dimethoxy-2-nitrophenyl)-2-(2-hydroxyphenyl)ethyl] phosphate
SMILESCOc1cc(C(Cc2ccccc2O)OP(=O)([O-])[O-])c([N+](=O)[O-])cc1OC.[Na+].[Na+]
InChIInChI=1S/C16H18NO9P.2Na/c1-24-15-8-11(12(17(19)20)9-16(15)25-2)14(26-27(21,22)23)7-10-5-3-4-6-13(10)18;;/h3-6,8-9,14,18H,7H2,1-2H3,(H2,21,22,23);;/q;2*+1/p-2
InChIKeyPHVMXUAUQBSBLG-UHFFFAOYSA-L
MW443.26 g/mol
LogP-4.55
Rot. Bonds8

About disodium;[1-(4,5-dimethoxy-2-nitrophenyl)-2-(2-hydroxyphenyl)ethyl] phosphate

disodium;[1-(4,5-dimethoxy-2-nitrophenyl)-2-(2-hydroxyphenyl)ethyl] phosphate (PubChem CID 67652291) has the molecular formula C16H16NNa2O9P and a molecular weight of 443.26 g/mol. Its IUPAC name is disodium;[1-(4,5-dimethoxy-2-nitrophenyl)-2-(2-hydroxyphenyl)ethyl] phosphate.

Molecular Properties

Compound Namedisodium;[1-(4,5-dimethoxy-2-nitrophenyl)-2-(2-hydroxyphenyl)ethyl] phosphate
PubChem CID67652291
Molecular FormulaC16H16NNa2O9P
Molecular Weight443.26 g/mol
Exact Mass443.04
IUPAC Namedisodium;[1-(4,5-dimethoxy-2-nitrophenyl)-2-(2-hydroxyphenyl)ethyl] phosphate
SMILESCOc1cc(C(Cc2ccccc2O)OP(=O)([O-])[O-])c([N+](=O)[O-])cc1OC.[Na+].[Na+]
InChIInChI=1S/C16H18NO9P.2Na/c1-24-15-8-11(12(17(19)20)9-16(15)25-2)14(26-27(21,22)23)7-10-5-3-4-6-13(10)18;;/h3-6,8-9,14,18H,7H2,1-2H3,(H2,21,22,23);;/q;2*+1/p-2
InChIKeyPHVMXUAUQBSBLG-UHFFFAOYSA-L
XLogP-4.55
TPSA154.25 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.26
LogP ≤ 5-4.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

1-(4,5-dimethoxy-2-nitrophenyl)-2-phenylethanol
CID 44630810
(1R)-1-(4,5-dimethoxy-2-nitrophenyl)-2-phenylethanol
CID 7172148
(1S)-1-(4,5-dimethoxy-2-nitrophenyl)ethanol
CID 916121
(1R)-1-(4,5-dimethoxy-2-nitrophenyl)ethanol
CID 916122
(1R,2S)-1-amino-1-(4,5-dimethoxy-2-nitrophenyl)-3-phenylpropan-2-ol;hydrochloride
CID 171265053
2-(4,5-dimethoxy-2-nitrophenyl)sulfanylphenol
CID 83004088
3-(4,5-dimethoxy-2-nitrophenyl)butan-2-ol
CID 83008421
(1R)-1-(4,5-dimethoxy-2-nitrophenyl)-2-methylbutan-1-amine
CID 171213477
(4,5-dimethoxy-2-nitrophenyl)-(4-methoxyphenyl)methanol
CID 4598455
2-(4,5-dimethoxy-2-nitrophenyl)-2-hydroxyacetonitrile
CID 171371576
2-amino-2-(4,5-dimethoxy-2-nitrophenyl)acetic acid
CID 53419103
3-amino-3-(4,5-dimethoxy-2-nitrophenyl)propanoic acid
CID 53417364

Frequently Asked Questions

What is the IUPAC name of disodium;[1-(4,5-dimethoxy-2-nitrophenyl)-2-(2-hydroxyphenyl)ethyl] phosphate?
The IUPAC name of disodium;[1-(4,5-dimethoxy-2-nitrophenyl)-2-(2-hydroxyphenyl)ethyl] phosphate (CID 67652291) is disodium;[1-(4,5-dimethoxy-2-nitrophenyl)-2-(2-hydroxyphenyl)ethyl] phosphate.
What is the SMILES notation for disodium;[1-(4,5-dimethoxy-2-nitrophenyl)-2-(2-hydroxyphenyl)ethyl] phosphate?
The canonical SMILES for disodium;[1-(4,5-dimethoxy-2-nitrophenyl)-2-(2-hydroxyphenyl)ethyl] phosphate is COc1cc(C(Cc2ccccc2O)OP(=O)([O-])[O-])c([N+](=O)[O-])cc1OC.[Na+].[Na+].
What is the InChIKey of disodium;[1-(4,5-dimethoxy-2-nitrophenyl)-2-(2-hydroxyphenyl)ethyl] phosphate?
The InChIKey is PHVMXUAUQBSBLG-UHFFFAOYSA-L. The full InChI is InChI=1S/C16H18NO9P.2Na/c1-24-15-8-11(12(17(19)20)9-16(15)25-2)14(26-27(21,22)23)7-10-5-3-4-6-13(10)18;;/h3-6,8-9,14,18H,7H2,1-2H3,(H2,21,22,23);;/q;2*+1/p-2.
What are the key properties of disodium;[1-(4,5-dimethoxy-2-nitrophenyl)-2-(2-hydroxyphenyl)ethyl] phosphate?
disodium;[1-(4,5-dimethoxy-2-nitrophenyl)-2-(2-hydroxyphenyl)ethyl] phosphate has a molecular weight of 443.26 g/mol, XLogP of -4.55, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;[1-(4,5-dimethoxy-2-nitrophenyl)-2-(2-hydroxyphenyl)ethyl] phosphate is sourced from PubChem (CID 67652291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).