sodium 5-[3-(2,4-dichlorophenoxy)-2-hydroxypropoxy]-4-oxochromene-2-carboxylate

C19H13Cl2NaO7 — CID 23673888

IUPACsodium 5-[3-(2,4-dichlorophenoxy)-2-hydroxypropoxy]-4-oxochromene-2-carboxylate
SMILESO=C([O-])c1cc(=O)c2c(OCC(O)COc3ccc(Cl)cc3Cl)cccc2o1.[Na+]
InChIInChI=1S/C19H14Cl2O7.Na/c20-10-4-5-14(12(21)6-10)26-8-11(22)9-27-15-2-1-3-16-18(15)13(23)7-17(28-16)19(24)25;/h1-7,11,22H,8-9H2,(H,24,25);/q;+1/p-1
InChIKeyMEGGTEVPULEDBZ-UHFFFAOYSA-M
MW447.20 g/mol
LogP-0.71
Rot. Bonds7

About sodium 5-[3-(2,4-dichlorophenoxy)-2-hydroxypropoxy]-4-oxochromene-2-carboxylate

sodium 5-[3-(2,4-dichlorophenoxy)-2-hydroxypropoxy]-4-oxochromene-2-carboxylate (PubChem CID 23673888) has the molecular formula C19H13Cl2NaO7 and a molecular weight of 447.20 g/mol. Its IUPAC name is sodium 5-[3-(2,4-dichlorophenoxy)-2-hydroxypropoxy]-4-oxochromene-2-carboxylate.

Molecular Properties

Compound Namesodium 5-[3-(2,4-dichlorophenoxy)-2-hydroxypropoxy]-4-oxochromene-2-carboxylate
PubChem CID23673888
Molecular FormulaC19H13Cl2NaO7
Molecular Weight447.20 g/mol
Exact Mass445.99
IUPAC Namesodium 5-[3-(2,4-dichlorophenoxy)-2-hydroxypropoxy]-4-oxochromene-2-carboxylate
SMILESO=C([O-])c1cc(=O)c2c(OCC(O)COc3ccc(Cl)cc3Cl)cccc2o1.[Na+]
InChIInChI=1S/C19H14Cl2O7.Na/c20-10-4-5-14(12(21)6-10)26-8-11(22)9-27-15-2-1-3-16-18(15)13(23)7-17(28-16)19(24)25;/h1-7,11,22H,8-9H2,(H,24,25);/q;+1/p-1
InChIKeyMEGGTEVPULEDBZ-UHFFFAOYSA-M
XLogP-0.71
TPSA109.03 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.20
LogP ≤ 5-0.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

disodium;5-[5-(2-carboxylato-4-oxochromen-5-yl)oxy-2,4-dihydroxypentoxy]-4-oxochromene-2-carboxylate
CID 101477060
sodium 5-[2-hydroxy-3-[2-(hydroxycarbamoyl)-4-oxochromen-5-yl]oxypropoxy]-4-oxochromene-2-carboxylate
CID 158937732
sodium;5-[3-(2-carboxy-4-oxochromen-5-yl)oxy-2-hydroxypropoxy]-4-oxochromene-2-carboxylic acid;hydride
CID 132968098
ethyl 5-[3-(2-acetyl-4-oxochromen-5-yl)oxy-2-hydroxypropoxy]-4-oxochromene-2-carboxylate
CID 162212037
5-[2-hydroxy-3-(4-oxochromen-5-yl)oxypropoxy]-4-oxochromene-2-carboxylic acid
CID 54176594
CID 53249579
CID 53249579
5-[3-(2-carboxy-4-oxochromen-5-yl)oxy-2-(2-methylpropanoyloxy)propoxy]-4-oxochromene-2-carboxylic acid
CID 170409290
disodium bis(2-(2,4-dichlorophenoxy)acetate)
CID 66727836
butyl 5-(2-hydroxy-3-methylsulfanylpropoxy)-4-oxochromene-2-carboxylate
CID 54397660
disodium;5-[5-(2-carboxy-4-oxochromen-5-yl)oxypentoxy]-4-oxochromene-2-carboxylic acid;hydride
CID 173065501
5-[3-(2-carboxy-4-oxochromen-5-yl)oxy-2-(2-hydroxybenzoyl)oxypropoxy]-4-oxochromene-2-carboxylic acid
CID 170408320
(2S)-1-(4-chlorophenyl)sulfonyl-3-(2,4-dichlorophenoxy)propan-2-ol
CID 6976973

Frequently Asked Questions

What is the IUPAC name of sodium 5-[3-(2,4-dichlorophenoxy)-2-hydroxypropoxy]-4-oxochromene-2-carboxylate?
The IUPAC name of sodium 5-[3-(2,4-dichlorophenoxy)-2-hydroxypropoxy]-4-oxochromene-2-carboxylate (CID 23673888) is sodium 5-[3-(2,4-dichlorophenoxy)-2-hydroxypropoxy]-4-oxochromene-2-carboxylate.
What is the SMILES notation for sodium 5-[3-(2,4-dichlorophenoxy)-2-hydroxypropoxy]-4-oxochromene-2-carboxylate?
The canonical SMILES for sodium 5-[3-(2,4-dichlorophenoxy)-2-hydroxypropoxy]-4-oxochromene-2-carboxylate is O=C([O-])c1cc(=O)c2c(OCC(O)COc3ccc(Cl)cc3Cl)cccc2o1.[Na+].
What is the InChIKey of sodium 5-[3-(2,4-dichlorophenoxy)-2-hydroxypropoxy]-4-oxochromene-2-carboxylate?
The InChIKey is MEGGTEVPULEDBZ-UHFFFAOYSA-M. The full InChI is InChI=1S/C19H14Cl2O7.Na/c20-10-4-5-14(12(21)6-10)26-8-11(22)9-27-15-2-1-3-16-18(15)13(23)7-17(28-16)19(24)25;/h1-7,11,22H,8-9H2,(H,24,25);/q;+1/p-1.
What are the key properties of sodium 5-[3-(2,4-dichlorophenoxy)-2-hydroxypropoxy]-4-oxochromene-2-carboxylate?
sodium 5-[3-(2,4-dichlorophenoxy)-2-hydroxypropoxy]-4-oxochromene-2-carboxylate has a molecular weight of 447.20 g/mol, XLogP of -0.71, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 5-[3-(2,4-dichlorophenoxy)-2-hydroxypropoxy]-4-oxochromene-2-carboxylate is sourced from PubChem (CID 23673888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).