sodium 2-[4-oxo-2-(3,4,5-trimethoxyphenyl)chromen-8-yl]acetate

C20H17NaO7 — CID 102329160

IUPACsodium 2-[4-oxo-2-(3,4,5-trimethoxyphenyl)chromen-8-yl]acetate
SMILESCOc1cc(-c2cc(=O)c3cccc(CC(=O)[O-])c3o2)cc(OC)c1OC.[Na+]
InChIInChI=1S/C20H18O7.Na/c1-24-16-7-12(8-17(25-2)20(16)26-3)15-10-14(21)13-6-4-5-11(9-18(22)23)19(13)27-15;/h4-8,10H,9H2,1-3H3,(H,22,23);/q;+1/p-1
InChIKeyXTBYZDWSBMTZBC-UHFFFAOYSA-M
MW392.34 g/mol
LogP-1.22
Rot. Bonds6

About sodium 2-[4-oxo-2-(3,4,5-trimethoxyphenyl)chromen-8-yl]acetate

sodium 2-[4-oxo-2-(3,4,5-trimethoxyphenyl)chromen-8-yl]acetate (PubChem CID 102329160) has the molecular formula C20H17NaO7 and a molecular weight of 392.34 g/mol. Its IUPAC name is sodium 2-[4-oxo-2-(3,4,5-trimethoxyphenyl)chromen-8-yl]acetate.

Molecular Properties

Compound Namesodium 2-[4-oxo-2-(3,4,5-trimethoxyphenyl)chromen-8-yl]acetate
PubChem CID102329160
Molecular FormulaC20H17NaO7
Molecular Weight392.34 g/mol
Exact Mass392.09
IUPAC Namesodium 2-[4-oxo-2-(3,4,5-trimethoxyphenyl)chromen-8-yl]acetate
SMILESCOc1cc(-c2cc(=O)c3cccc(CC(=O)[O-])c3o2)cc(OC)c1OC.[Na+]
InChIInChI=1S/C20H18O7.Na/c1-24-16-7-12(8-17(25-2)20(16)26-3)15-10-14(21)13-6-4-5-11(9-18(22)23)19(13)27-15;/h4-8,10H,9H2,1-3H3,(H,22,23);/q;+1/p-1
InChIKeyXTBYZDWSBMTZBC-UHFFFAOYSA-M
XLogP-1.22
TPSA98.03 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.34
LogP ≤ 5-1.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

sodium 2-[4-oxo-2-(2,3,4,5-tetramethoxyphenyl)chromen-8-yl]acetate
CID 102329162
sodium 2-(4-oxo-2-phenylchromen-8-yl)acetate
CID 23682652
2-[4-oxo-2-(2,3,4-trimethoxyphenyl)chromen-8-yl]acetic acid
CID 10595321
2-[2-(4-nitrophenyl)-4-oxochromen-8-yl]acetic acid
CID 50991648
2-(4-hydroxyphenyl)-8-methoxychromen-4-one
CID 11687621
5-methoxy-2-(3,4,5-trimethoxyphenyl)chromen-4-one
CID 18761939
8-(hydroxymethyl)-2-phenylchromen-4-one
CID 141073629
3-(3,4,5-trimethoxyphenyl)benzo[f]chromen-1-one
CID 5073343
[4-oxo-2-(3,4,5-trimethoxyphenyl)chromen-5-yl] acetate
CID 71413141
N-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]-2-(4-oxo-2-phenylchromen-8-yl)acetamide
CID 19972536
3-[5-(8-chloro-4-oxochromen-2-yl)-2-methoxyphenoxy]propanoic acid
CID 154647322
2-(3,4-dimethoxyphenyl)-6,7,8-trimethoxychromen-4-one
CID 44584772

Frequently Asked Questions

What is the IUPAC name of sodium 2-[4-oxo-2-(3,4,5-trimethoxyphenyl)chromen-8-yl]acetate?
The IUPAC name of sodium 2-[4-oxo-2-(3,4,5-trimethoxyphenyl)chromen-8-yl]acetate (CID 102329160) is sodium 2-[4-oxo-2-(3,4,5-trimethoxyphenyl)chromen-8-yl]acetate.
What is the SMILES notation for sodium 2-[4-oxo-2-(3,4,5-trimethoxyphenyl)chromen-8-yl]acetate?
The canonical SMILES for sodium 2-[4-oxo-2-(3,4,5-trimethoxyphenyl)chromen-8-yl]acetate is COc1cc(-c2cc(=O)c3cccc(CC(=O)[O-])c3o2)cc(OC)c1OC.[Na+].
What is the InChIKey of sodium 2-[4-oxo-2-(3,4,5-trimethoxyphenyl)chromen-8-yl]acetate?
The InChIKey is XTBYZDWSBMTZBC-UHFFFAOYSA-M. The full InChI is InChI=1S/C20H18O7.Na/c1-24-16-7-12(8-17(25-2)20(16)26-3)15-10-14(21)13-6-4-5-11(9-18(22)23)19(13)27-15;/h4-8,10H,9H2,1-3H3,(H,22,23);/q;+1/p-1.
What are the key properties of sodium 2-[4-oxo-2-(3,4,5-trimethoxyphenyl)chromen-8-yl]acetate?
sodium 2-[4-oxo-2-(3,4,5-trimethoxyphenyl)chromen-8-yl]acetate has a molecular weight of 392.34 g/mol, XLogP of -1.22, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 2-[4-oxo-2-(3,4,5-trimethoxyphenyl)chromen-8-yl]acetate is sourced from PubChem (CID 102329160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).