sodium 5-(2-hydroxypropoxy)-7-methyl-4-oxo-8-propylchromene-2-carboxylate

C17H19NaO6 — CID 70514749

IUPACsodium 5-(2-hydroxypropoxy)-7-methyl-4-oxo-8-propylchromene-2-carboxylate
SMILESCCCc1c(C)cc(OCC(C)O)c2c(=O)cc(C(=O)[O-])oc12.[Na+]
InChIInChI=1S/C17H20O6.Na/c1-4-5-11-9(2)6-13(22-8-10(3)18)15-12(19)7-14(17(20)21)23-16(11)15;/h6-7,10,18H,4-5,8H2,1-3H3,(H,20,21);/q;+1/p-1
InChIKeyYHMXEJCTNQFYKR-UHFFFAOYSA-M
MW342.32 g/mol
LogP-1.82
Rot. Bonds6

About sodium 5-(2-hydroxypropoxy)-7-methyl-4-oxo-8-propylchromene-2-carboxylate

sodium 5-(2-hydroxypropoxy)-7-methyl-4-oxo-8-propylchromene-2-carboxylate (PubChem CID 70514749) has the molecular formula C17H19NaO6 and a molecular weight of 342.32 g/mol. Its IUPAC name is sodium 5-(2-hydroxypropoxy)-7-methyl-4-oxo-8-propylchromene-2-carboxylate.

Molecular Properties

Compound Namesodium 5-(2-hydroxypropoxy)-7-methyl-4-oxo-8-propylchromene-2-carboxylate
PubChem CID70514749
Molecular FormulaC17H19NaO6
Molecular Weight342.32 g/mol
Exact Mass342.11
IUPAC Namesodium 5-(2-hydroxypropoxy)-7-methyl-4-oxo-8-propylchromene-2-carboxylate
SMILESCCCc1c(C)cc(OCC(C)O)c2c(=O)cc(C(=O)[O-])oc12.[Na+]
InChIInChI=1S/C17H20O6.Na/c1-4-5-11-9(2)6-13(22-8-10(3)18)15-12(19)7-14(17(20)21)23-16(11)15;/h6-7,10,18H,4-5,8H2,1-3H3,(H,20,21);/q;+1/p-1
InChIKeyYHMXEJCTNQFYKR-UHFFFAOYSA-M
XLogP-1.82
TPSA99.80 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.32
LogP ≤ 5-1.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of sodium 5-(2-hydroxypropoxy)-7-methyl-4-oxo-8-propylchromene-2-carboxylate?
The IUPAC name of sodium 5-(2-hydroxypropoxy)-7-methyl-4-oxo-8-propylchromene-2-carboxylate (CID 70514749) is sodium 5-(2-hydroxypropoxy)-7-methyl-4-oxo-8-propylchromene-2-carboxylate.
What is the SMILES notation for sodium 5-(2-hydroxypropoxy)-7-methyl-4-oxo-8-propylchromene-2-carboxylate?
The canonical SMILES for sodium 5-(2-hydroxypropoxy)-7-methyl-4-oxo-8-propylchromene-2-carboxylate is CCCc1c(C)cc(OCC(C)O)c2c(=O)cc(C(=O)[O-])oc12.[Na+].
What is the InChIKey of sodium 5-(2-hydroxypropoxy)-7-methyl-4-oxo-8-propylchromene-2-carboxylate?
The InChIKey is YHMXEJCTNQFYKR-UHFFFAOYSA-M. The full InChI is InChI=1S/C17H20O6.Na/c1-4-5-11-9(2)6-13(22-8-10(3)18)15-12(19)7-14(17(20)21)23-16(11)15;/h6-7,10,18H,4-5,8H2,1-3H3,(H,20,21);/q;+1/p-1.
What are the key properties of sodium 5-(2-hydroxypropoxy)-7-methyl-4-oxo-8-propylchromene-2-carboxylate?
sodium 5-(2-hydroxypropoxy)-7-methyl-4-oxo-8-propylchromene-2-carboxylate has a molecular weight of 342.32 g/mol, XLogP of -1.82, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 5-(2-hydroxypropoxy)-7-methyl-4-oxo-8-propylchromene-2-carboxylate is sourced from PubChem (CID 70514749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).