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

C21H19NaO8 — CID 102329162

IUPACsodium 2-[4-oxo-2-(2,3,4,5-tetramethoxyphenyl)chromen-8-yl]acetate
SMILESCOc1cc(-c2cc(=O)c3cccc(CC(=O)[O-])c3o2)c(OC)c(OC)c1OC.[Na+]
InChIInChI=1S/C21H20O8.Na/c1-25-16-9-13(19(26-2)21(28-4)20(16)27-3)15-10-14(22)12-7-5-6-11(8-17(23)24)18(12)29-15;/h5-7,9-10H,8H2,1-4H3,(H,23,24);/q;+1/p-1
InChIKeyPHVWYTPYUBKMSV-UHFFFAOYSA-M
MW422.37 g/mol
LogP-1.21
Rot. Bonds7

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

sodium 2-[4-oxo-2-(2,3,4,5-tetramethoxyphenyl)chromen-8-yl]acetate (PubChem CID 102329162) has the molecular formula C21H19NaO8 and a molecular weight of 422.37 g/mol. Its IUPAC name is sodium 2-[4-oxo-2-(2,3,4,5-tetramethoxyphenyl)chromen-8-yl]acetate.

Molecular Properties

Compound Namesodium 2-[4-oxo-2-(2,3,4,5-tetramethoxyphenyl)chromen-8-yl]acetate
PubChem CID102329162
Molecular FormulaC21H19NaO8
Molecular Weight422.37 g/mol
Exact Mass422.10
IUPAC Namesodium 2-[4-oxo-2-(2,3,4,5-tetramethoxyphenyl)chromen-8-yl]acetate
SMILESCOc1cc(-c2cc(=O)c3cccc(CC(=O)[O-])c3o2)c(OC)c(OC)c1OC.[Na+]
InChIInChI=1S/C21H20O8.Na/c1-25-16-9-13(19(26-2)21(28-4)20(16)27-3)15-10-14(22)12-7-5-6-11(8-17(23)24)18(12)29-15;/h5-7,9-10H,8H2,1-4H3,(H,23,24);/q;+1/p-1
InChIKeyPHVWYTPYUBKMSV-UHFFFAOYSA-M
XLogP-1.21
TPSA107.26 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.37
LogP ≤ 5-1.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

sodium 2-[4-oxo-2-(3,4,5-trimethoxyphenyl)chromen-8-yl]acetate
CID 102329160
2-[4-oxo-2-(2,3,4-trimethoxyphenyl)chromen-8-yl]acetic acid
CID 10595321
sodium 2-(4-oxo-2-phenylchromen-8-yl)acetate
CID 23682652
2-[2-(4-nitrophenyl)-4-oxochromen-8-yl]acetic acid
CID 50991648
2-[2-(2,6-difluorophenyl)-4-oxochromen-8-yl]acetic acid
CID 19741674
2-(4-hydroxyphenyl)-8-methoxychromen-4-one
CID 11687621
8-(hydroxymethyl)-2-phenylchromen-4-one
CID 141073629
2-(2-hydroxyphenyl)-8-(3-methylbut-2-enyl)chromen-4-one
CID 90300754
3-[2-(8-chloro-4-oxochromen-2-yl)-4,5-dimethoxyphenoxy]cyclobutane-1-carboxylic acid
CID 146460085
2-[3-[5-(8-chloro-4-oxochromen-2-yl)-4-methoxy-2-methylphenoxy]propoxy]acetic acid
CID 154647312
ethyl 6-[2-bromo-5-(8-chloro-4-oxochromen-2-yl)-4-methoxyphenoxy]-2-oxohexanoate
CID 165062483
4-[2-(8-chloro-4-oxochromen-2-yl)-5-methoxy-4-methylphenoxy]butanoic acid
CID 146459946

Frequently Asked Questions

What is the IUPAC name of sodium 2-[4-oxo-2-(2,3,4,5-tetramethoxyphenyl)chromen-8-yl]acetate?
The IUPAC name of sodium 2-[4-oxo-2-(2,3,4,5-tetramethoxyphenyl)chromen-8-yl]acetate (CID 102329162) is sodium 2-[4-oxo-2-(2,3,4,5-tetramethoxyphenyl)chromen-8-yl]acetate.
What is the SMILES notation for sodium 2-[4-oxo-2-(2,3,4,5-tetramethoxyphenyl)chromen-8-yl]acetate?
The canonical SMILES for sodium 2-[4-oxo-2-(2,3,4,5-tetramethoxyphenyl)chromen-8-yl]acetate is COc1cc(-c2cc(=O)c3cccc(CC(=O)[O-])c3o2)c(OC)c(OC)c1OC.[Na+].
What is the InChIKey of sodium 2-[4-oxo-2-(2,3,4,5-tetramethoxyphenyl)chromen-8-yl]acetate?
The InChIKey is PHVWYTPYUBKMSV-UHFFFAOYSA-M. The full InChI is InChI=1S/C21H20O8.Na/c1-25-16-9-13(19(26-2)21(28-4)20(16)27-3)15-10-14(22)12-7-5-6-11(8-17(23)24)18(12)29-15;/h5-7,9-10H,8H2,1-4H3,(H,23,24);/q;+1/p-1.
What are the key properties of sodium 2-[4-oxo-2-(2,3,4,5-tetramethoxyphenyl)chromen-8-yl]acetate?
sodium 2-[4-oxo-2-(2,3,4,5-tetramethoxyphenyl)chromen-8-yl]acetate has a molecular weight of 422.37 g/mol, XLogP of -1.21, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 2-[4-oxo-2-(2,3,4,5-tetramethoxyphenyl)chromen-8-yl]acetate is sourced from PubChem (CID 102329162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).