sodium 7-[3-(4-acetyl-3-hydroxy-2-prop-2-enylphenoxy)-2-hydroxypropoxy]-4-oxochromene-2-carboxylate

C24H21NaO9 — CID 23662021

IUPACsodium 7-[3-(4-acetyl-3-hydroxy-2-prop-2-enylphenoxy)-2-hydroxypropoxy]-4-oxochromene-2-carboxylate
SMILESC=CCc1c(OCC(O)COc2ccc3c(=O)cc(C(=O)[O-])oc3c2)ccc(C(C)=O)c1O.[Na+]
InChIInChI=1S/C24H22O9.Na/c1-3-4-18-20(8-7-16(13(2)25)23(18)28)32-12-14(26)11-31-15-5-6-17-19(27)10-22(24(29)30)33-21(17)9-15;/h3,5-10,14,26,28H,1,4,11-12H2,2H3,(H,29,30);/q;+1/p-1
InChIKeyFIFXQSUFUJWNJI-UHFFFAOYSA-M
MW476.41 g/mol
LogP-1.38
Rot. Bonds10

About sodium 7-[3-(4-acetyl-3-hydroxy-2-prop-2-enylphenoxy)-2-hydroxypropoxy]-4-oxochromene-2-carboxylate

sodium 7-[3-(4-acetyl-3-hydroxy-2-prop-2-enylphenoxy)-2-hydroxypropoxy]-4-oxochromene-2-carboxylate (PubChem CID 23662021) has the molecular formula C24H21NaO9 and a molecular weight of 476.41 g/mol. Its IUPAC name is sodium 7-[3-(4-acetyl-3-hydroxy-2-prop-2-enylphenoxy)-2-hydroxypropoxy]-4-oxochromene-2-carboxylate.

Molecular Properties

Compound Namesodium 7-[3-(4-acetyl-3-hydroxy-2-prop-2-enylphenoxy)-2-hydroxypropoxy]-4-oxochromene-2-carboxylate
PubChem CID23662021
Molecular FormulaC24H21NaO9
Molecular Weight476.41 g/mol
Exact Mass476.11
IUPAC Namesodium 7-[3-(4-acetyl-3-hydroxy-2-prop-2-enylphenoxy)-2-hydroxypropoxy]-4-oxochromene-2-carboxylate
SMILESC=CCc1c(OCC(O)COc2ccc3c(=O)cc(C(=O)[O-])oc3c2)ccc(C(C)=O)c1O.[Na+]
InChIInChI=1S/C24H22O9.Na/c1-3-4-18-20(8-7-16(13(2)25)23(18)28)32-12-14(26)11-31-15-5-6-17-19(27)10-22(24(29)30)33-21(17)9-15;/h3,5-10,14,26,28H,1,4,11-12H2,2H3,(H,29,30);/q;+1/p-1
InChIKeyFIFXQSUFUJWNJI-UHFFFAOYSA-M
XLogP-1.38
TPSA146.33 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.41
LogP ≤ 5-1.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

7-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)-2-hydroxypropoxy]-4-hydroxy-3-nitrochromen-2-one
CID 54686022
sodium;7-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)-2-hydroxypropoxy]-4-oxo-8-propylchromene-2-carboxylic acid;hydride
CID 173053035
7-[3-(2,4-dimethylphenoxy)-2-hydroxypropoxy]-4-oxochromene-2-carboxylic acid
CID 13090982
sodium (E)-3-[7-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)-2-hydroxypropoxy]-4-oxo-8-propylchromen-2-yl]prop-2-enoate
CID 23720716
6-(4-acetyl-3-hydroxy-2-prop-2-enylphenoxy)-5-hydroxy-3-sulfanylhexanoic acid
CID 57114050
6-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)-2-hydroxypropoxy]-4-hydroxy-3-nitrochromen-2-one
CID 54686039
3-[7-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)-2-hydroxypropoxy]-4-oxo-8-propylchromen-2-yl]prop-2-enoic acid
CID 54239031
ethyl 7-[3-(4-cyanophenoxy)-2-hydroxypropoxy]-4-oxochromene-2-carboxylate
CID 54479874
7-[3-[2-carboxy-8-(2-methylprop-2-enyl)-4-oxochromen-7-yl]oxy-2-hydroxypropoxy]-8-(2-methylprop-2-enyl)-4-oxochromene-2-carboxylic acid
CID 20516522
disodium;5-[5-(2-carboxylato-4-oxochromen-5-yl)oxy-2,4-dihydroxypentoxy]-4-oxochromene-2-carboxylate
CID 101477060
disodium;5-[2-hydroxy-3-[4-oxo-2-(oxomethyl)chromen-5-yl]oxypropoxy]-4-oxochromene-2-carboxylate;oxygen(2-)
CID 159547559
sodium 5-[2-hydroxy-3-[2-(hydroxycarbamoyl)-4-oxochromen-5-yl]oxypropoxy]-4-oxochromene-2-carboxylate
CID 158937732

Frequently Asked Questions

What is the IUPAC name of sodium 7-[3-(4-acetyl-3-hydroxy-2-prop-2-enylphenoxy)-2-hydroxypropoxy]-4-oxochromene-2-carboxylate?
The IUPAC name of sodium 7-[3-(4-acetyl-3-hydroxy-2-prop-2-enylphenoxy)-2-hydroxypropoxy]-4-oxochromene-2-carboxylate (CID 23662021) is sodium 7-[3-(4-acetyl-3-hydroxy-2-prop-2-enylphenoxy)-2-hydroxypropoxy]-4-oxochromene-2-carboxylate.
What is the SMILES notation for sodium 7-[3-(4-acetyl-3-hydroxy-2-prop-2-enylphenoxy)-2-hydroxypropoxy]-4-oxochromene-2-carboxylate?
The canonical SMILES for sodium 7-[3-(4-acetyl-3-hydroxy-2-prop-2-enylphenoxy)-2-hydroxypropoxy]-4-oxochromene-2-carboxylate is C=CCc1c(OCC(O)COc2ccc3c(=O)cc(C(=O)[O-])oc3c2)ccc(C(C)=O)c1O.[Na+].
What is the InChIKey of sodium 7-[3-(4-acetyl-3-hydroxy-2-prop-2-enylphenoxy)-2-hydroxypropoxy]-4-oxochromene-2-carboxylate?
The InChIKey is FIFXQSUFUJWNJI-UHFFFAOYSA-M. The full InChI is InChI=1S/C24H22O9.Na/c1-3-4-18-20(8-7-16(13(2)25)23(18)28)32-12-14(26)11-31-15-5-6-17-19(27)10-22(24(29)30)33-21(17)9-15;/h3,5-10,14,26,28H,1,4,11-12H2,2H3,(H,29,30);/q;+1/p-1.
What are the key properties of sodium 7-[3-(4-acetyl-3-hydroxy-2-prop-2-enylphenoxy)-2-hydroxypropoxy]-4-oxochromene-2-carboxylate?
sodium 7-[3-(4-acetyl-3-hydroxy-2-prop-2-enylphenoxy)-2-hydroxypropoxy]-4-oxochromene-2-carboxylate has a molecular weight of 476.41 g/mol, XLogP of -1.38, 10 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-prop-2-enylphenoxy)-2-hydroxypropoxy]-4-oxochromene-2-carboxylate is sourced from PubChem (CID 23662021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).