sodium bis(4-methyl-2-oxochromen-7-yl) phosphate

C20H14NaO8P — CID 23674452

IUPACsodium bis(4-methyl-2-oxochromen-7-yl) phosphate
SMILESCc1cc(=O)oc2cc(OP(=O)([O-])Oc3ccc4c(C)cc(=O)oc4c3)ccc12.[Na+]
InChIInChI=1S/C20H15O8P.Na/c1-11-7-19(21)25-17-9-13(3-5-15(11)17)27-29(23,24)28-14-4-6-16-12(2)8-20(22)26-18(16)10-14;/h3-10H,1-2H3,(H,23,24);/q;+1/p-1
InChIKeyQYXUWMXTQPVWBV-UHFFFAOYSA-M
MW436.29 g/mol
LogP0.45
Rot. Bonds4

About sodium bis(4-methyl-2-oxochromen-7-yl) phosphate

sodium bis(4-methyl-2-oxochromen-7-yl) phosphate (PubChem CID 23674452) has the molecular formula C20H14NaO8P and a molecular weight of 436.29 g/mol. Its IUPAC name is sodium bis(4-methyl-2-oxochromen-7-yl) phosphate.

Molecular Properties

Compound Namesodium bis(4-methyl-2-oxochromen-7-yl) phosphate
PubChem CID23674452
Molecular FormulaC20H14NaO8P
Molecular Weight436.29 g/mol
Exact Mass436.03
IUPAC Namesodium bis(4-methyl-2-oxochromen-7-yl) phosphate
SMILESCc1cc(=O)oc2cc(OP(=O)([O-])Oc3ccc4c(C)cc(=O)oc4c3)ccc12.[Na+]
InChIInChI=1S/C20H15O8P.Na/c1-11-7-19(21)25-17-9-13(3-5-15(11)17)27-29(23,24)28-14-4-6-16-12(2)8-20(22)26-18(16)10-14;/h3-10H,1-2H3,(H,23,24);/q;+1/p-1
InChIKeyQYXUWMXTQPVWBV-UHFFFAOYSA-M
XLogP0.45
TPSA119.01 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.29
LogP ≤ 50.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze sodium bis(4-methyl-2-oxochromen-7-yl) phosphate 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

7-dihydroxyphosphinothioyloxy-4-methylchromen-2-one
CID 87105987
diethyl (4-methyl-2-oxochromen-7-yl) phosphate
CID 13477
7-[ethoxy(hydroxy)phosphinothioyl]oxy-4-methylchromen-2-one
CID 89157265
(3-hydroxy-4-methyl-2-oxochromen-7-yl) (4-methyl-2-oxochromen-7-yl) hydrogen phosphate
CID 90320061
bis(4-methyl-2-oxochromen-7-yl) sulfate
CID 15217418
potassium (4-methyl-2-oxochromen-7-yl) sulfate
CID 5044226
7-[ethoxy(heptyl)phosphoryl]oxy-4-methylchromen-2-one
CID 90888191
2-(4-methyl-2-oxochromen-7-yl)oxyacetate
CID 4616193
(4-methyl-2-oxochromen-7-yl) 2-methylpropanoate
CID 728527
(4-methyl-2-oxochromen-7-yl) trifluoromethanesulfonate
CID 59776431
2-(4-methyl-2-oxochromen-7-yl)oxypropanoic acid
CID 2787139
[(2R,3S,4R,5R,6R)-3,4,5-trihydroxy-6-(4-methyl-2-oxochromen-7-yl)oxyoxan-2-yl]phosphonic acid
CID 10643963

Frequently Asked Questions

What is the IUPAC name of sodium bis(4-methyl-2-oxochromen-7-yl) phosphate?
The IUPAC name of sodium bis(4-methyl-2-oxochromen-7-yl) phosphate (CID 23674452) is sodium bis(4-methyl-2-oxochromen-7-yl) phosphate.
What is the SMILES notation for sodium bis(4-methyl-2-oxochromen-7-yl) phosphate?
The canonical SMILES for sodium bis(4-methyl-2-oxochromen-7-yl) phosphate is Cc1cc(=O)oc2cc(OP(=O)([O-])Oc3ccc4c(C)cc(=O)oc4c3)ccc12.[Na+].
What is the InChIKey of sodium bis(4-methyl-2-oxochromen-7-yl) phosphate?
The InChIKey is QYXUWMXTQPVWBV-UHFFFAOYSA-M. The full InChI is InChI=1S/C20H15O8P.Na/c1-11-7-19(21)25-17-9-13(3-5-15(11)17)27-29(23,24)28-14-4-6-16-12(2)8-20(22)26-18(16)10-14;/h3-10H,1-2H3,(H,23,24);/q;+1/p-1.
What are the key properties of sodium bis(4-methyl-2-oxochromen-7-yl) phosphate?
sodium bis(4-methyl-2-oxochromen-7-yl) phosphate has a molecular weight of 436.29 g/mol, XLogP of 0.45, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for sodium bis(4-methyl-2-oxochromen-7-yl) phosphate is sourced from PubChem (CID 23674452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).