sodium 7-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)-2-hydroxypropoxy]-4-oxo-8-propylchromene-2-carboxylate

C27H29NaO9 — CID 23662025

IUPACsodium 7-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)-2-hydroxypropoxy]-4-oxo-8-propylchromene-2-carboxylate
SMILESCCCc1c(OCC(O)COc2ccc3c(=O)cc(C(=O)[O-])oc3c2CCC)ccc(C(C)=O)c1O.[Na+]
InChIInChI=1S/C27H30O9.Na/c1-4-6-19-22(10-8-17(15(3)28)25(19)31)34-13-16(29)14-35-23-11-9-18-21(30)12-24(27(32)33)36-26(18)20(23)7-5-2;/h8-12,16,29,31H,4-7,13-14H2,1-3H3,(H,32,33);/q;+1/p-1
InChIKeyZDEVPOBNLIVGFA-UHFFFAOYSA-M
MW520.51 g/mol
LogP-0.21
Rot. Bonds12

About sodium 7-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)-2-hydroxypropoxy]-4-oxo-8-propylchromene-2-carboxylate

sodium 7-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)-2-hydroxypropoxy]-4-oxo-8-propylchromene-2-carboxylate (PubChem CID 23662025) has the molecular formula C27H29NaO9 and a molecular weight of 520.51 g/mol. Its IUPAC name is sodium 7-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)-2-hydroxypropoxy]-4-oxo-8-propylchromene-2-carboxylate.

Molecular Properties

Compound Namesodium 7-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)-2-hydroxypropoxy]-4-oxo-8-propylchromene-2-carboxylate
PubChem CID23662025
Molecular FormulaC27H29NaO9
Molecular Weight520.51 g/mol
Exact Mass520.17
IUPAC Namesodium 7-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)-2-hydroxypropoxy]-4-oxo-8-propylchromene-2-carboxylate
SMILESCCCc1c(OCC(O)COc2ccc3c(=O)cc(C(=O)[O-])oc3c2CCC)ccc(C(C)=O)c1O.[Na+]
InChIInChI=1S/C27H30O9.Na/c1-4-6-19-22(10-8-17(15(3)28)25(19)31)34-13-16(29)14-35-23-11-9-18-21(30)12-24(27(32)33)36-26(18)20(23)7-5-2;/h8-12,16,29,31H,4-7,13-14H2,1-3H3,(H,32,33);/q;+1/p-1
InChIKeyZDEVPOBNLIVGFA-UHFFFAOYSA-M
XLogP-0.21
TPSA146.33 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.51
LogP ≤ 5-0.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of sodium 7-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)-2-hydroxypropoxy]-4-oxo-8-propylchromene-2-carboxylate?
The IUPAC name of sodium 7-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)-2-hydroxypropoxy]-4-oxo-8-propylchromene-2-carboxylate (CID 23662025) is sodium 7-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)-2-hydroxypropoxy]-4-oxo-8-propylchromene-2-carboxylate.
What is the SMILES notation for sodium 7-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)-2-hydroxypropoxy]-4-oxo-8-propylchromene-2-carboxylate?
The canonical SMILES for sodium 7-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)-2-hydroxypropoxy]-4-oxo-8-propylchromene-2-carboxylate is CCCc1c(OCC(O)COc2ccc3c(=O)cc(C(=O)[O-])oc3c2CCC)ccc(C(C)=O)c1O.[Na+].
What is the InChIKey of sodium 7-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)-2-hydroxypropoxy]-4-oxo-8-propylchromene-2-carboxylate?
The InChIKey is ZDEVPOBNLIVGFA-UHFFFAOYSA-M. The full InChI is InChI=1S/C27H30O9.Na/c1-4-6-19-22(10-8-17(15(3)28)25(19)31)34-13-16(29)14-35-23-11-9-18-21(30)12-24(27(32)33)36-26(18)20(23)7-5-2;/h8-12,16,29,31H,4-7,13-14H2,1-3H3,(H,32,33);/q;+1/p-1.
What are the key properties of sodium 7-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)-2-hydroxypropoxy]-4-oxo-8-propylchromene-2-carboxylate?
sodium 7-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)-2-hydroxypropoxy]-4-oxo-8-propylchromene-2-carboxylate has a molecular weight of 520.51 g/mol, XLogP of -0.21, 12 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 7-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)-2-hydroxypropoxy]-4-oxo-8-propylchromene-2-carboxylate is sourced from PubChem (CID 23662025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).