2-[3-(2-methoxyphenyl)-4-oxochromen-7-yl]oxyacetate

C18H13O6- — CID 4672101

IUPAC2-[3-(2-methoxyphenyl)-4-oxochromen-7-yl]oxyacetate
SMILESCOc1ccccc1-c1coc2cc(OCC(=O)[O-])ccc2c1=O
InChIInChI=1S/C18H14O6/c1-22-15-5-3-2-4-12(15)14-9-24-16-8-11(23-10-17(19)20)6-7-13(16)18(14)21/h2-9H,10H2,1H3,(H,19,20)/p-1
InChIKeyXEZQQAYPTKXYPI-UHFFFAOYSA-M
MW325.30 g/mol
LogP1.60
Rot. Bonds5

About 2-[3-(2-methoxyphenyl)-4-oxochromen-7-yl]oxyacetate

2-[3-(2-methoxyphenyl)-4-oxochromen-7-yl]oxyacetate (PubChem CID 4672101) has the molecular formula C18H13O6- and a molecular weight of 325.30 g/mol. Its IUPAC name is 2-[3-(2-methoxyphenyl)-4-oxochromen-7-yl]oxyacetate.

Molecular Properties

Compound Name2-[3-(2-methoxyphenyl)-4-oxochromen-7-yl]oxyacetate
PubChem CID4672101
Molecular FormulaC18H13O6-
Molecular Weight325.30 g/mol
Exact Mass325.07
IUPAC Name2-[3-(2-methoxyphenyl)-4-oxochromen-7-yl]oxyacetate
SMILESCOc1ccccc1-c1coc2cc(OCC(=O)[O-])ccc2c1=O
InChIInChI=1S/C18H14O6/c1-22-15-5-3-2-4-12(15)14-9-24-16-8-11(23-10-17(19)20)6-7-13(16)18(14)21/h2-9H,10H2,1H3,(H,19,20)/p-1
InChIKeyXEZQQAYPTKXYPI-UHFFFAOYSA-M
XLogP1.60
TPSA88.80 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.30
LogP ≤ 51.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-[3-(2-methoxyphenyl)-4-oxochromen-7-yl]oxyacetamide
CID 906607
benzyl 2-[3-(2-methoxyphenyl)-4-oxochromen-7-yl]oxyacetate
CID 1182909
sodium 2-(4-oxo-3-pyridin-2-ylchromen-7-yl)oxyacetate
CID 23704767
3-(2-methoxyphenyl)-7-[(2,3,4,5,6-pentafluorophenyl)methoxy]chromen-4-one
CID 2038118
2-(4-oxo-3-phenylchromen-7-yl)oxyacetic acid
CID 15122627
[3-(2-methoxyphenyl)-4-oxochromen-7-yl] 2-methyl-3-nitrobenzoate
CID 23937048
3-(2-methoxyphenyl)-2-methyl-7-(2-methylprop-2-enoxy)chromen-4-one
CID 889835
7-[(2-methoxyphenyl)methoxy]-3-(4-nitrophenyl)chromen-4-one
CID 2196952
[3-(2-methoxyphenyl)-4-oxochromen-7-yl] 5-acetyloxy-2-methyl-1-benzofuran-3-carboxylate
CID 1332781
2-[[2-[3-(2-ethoxyphenoxy)-4-oxochromen-7-yl]oxyacetyl]amino]acetate
CID 7139399
3-[2-[4,5-dimethoxy-2-(7-methoxy-4-oxochromen-3-yl)phenyl]-4-hydroxy-5-methoxyphenyl]-7-methoxychromen-4-one
CID 102347784
(4-oxo-3-phenylchromen-7-yl) 2-methoxyacetate
CID 23965769

Frequently Asked Questions

What is the IUPAC name of 2-[3-(2-methoxyphenyl)-4-oxochromen-7-yl]oxyacetate?
The IUPAC name of 2-[3-(2-methoxyphenyl)-4-oxochromen-7-yl]oxyacetate (CID 4672101) is 2-[3-(2-methoxyphenyl)-4-oxochromen-7-yl]oxyacetate.
What is the SMILES notation for 2-[3-(2-methoxyphenyl)-4-oxochromen-7-yl]oxyacetate?
The canonical SMILES for 2-[3-(2-methoxyphenyl)-4-oxochromen-7-yl]oxyacetate is COc1ccccc1-c1coc2cc(OCC(=O)[O-])ccc2c1=O.
What is the InChIKey of 2-[3-(2-methoxyphenyl)-4-oxochromen-7-yl]oxyacetate?
The InChIKey is XEZQQAYPTKXYPI-UHFFFAOYSA-M. The full InChI is InChI=1S/C18H14O6/c1-22-15-5-3-2-4-12(15)14-9-24-16-8-11(23-10-17(19)20)6-7-13(16)18(14)21/h2-9H,10H2,1H3,(H,19,20)/p-1.
What are the key properties of 2-[3-(2-methoxyphenyl)-4-oxochromen-7-yl]oxyacetate?
2-[3-(2-methoxyphenyl)-4-oxochromen-7-yl]oxyacetate has a molecular weight of 325.30 g/mol, XLogP of 1.60, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(2-methoxyphenyl)-4-oxochromen-7-yl]oxyacetate is sourced from PubChem (CID 4672101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).