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

C25H20O6 — CID 1182909

IUPACbenzyl 2-[3-(2-methoxyphenyl)-4-oxochromen-7-yl]oxyacetate
SMILESCOc1ccccc1-c1coc2cc(OCC(=O)OCc3ccccc3)ccc2c1=O
InChIInChI=1S/C25H20O6/c1-28-22-10-6-5-9-19(22)21-15-30-23-13-18(11-12-20(23)25(21)27)29-16-24(26)31-14-17-7-3-2-4-8-17/h2-13,15H,14,16H2,1H3
InChIKeyAWCKXWHBJKOQIX-UHFFFAOYSA-N
MW416.43 g/mol
LogP4.59
Rot. Bonds7

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

benzyl 2-[3-(2-methoxyphenyl)-4-oxochromen-7-yl]oxyacetate (PubChem CID 1182909) has the molecular formula C25H20O6 and a molecular weight of 416.43 g/mol. Its IUPAC name is benzyl 2-[3-(2-methoxyphenyl)-4-oxochromen-7-yl]oxyacetate.

Molecular Properties

Compound Namebenzyl 2-[3-(2-methoxyphenyl)-4-oxochromen-7-yl]oxyacetate
PubChem CID1182909
Molecular FormulaC25H20O6
Molecular Weight416.43 g/mol
Exact Mass416.13
IUPAC Namebenzyl 2-[3-(2-methoxyphenyl)-4-oxochromen-7-yl]oxyacetate
SMILESCOc1ccccc1-c1coc2cc(OCC(=O)OCc3ccccc3)ccc2c1=O
InChIInChI=1S/C25H20O6/c1-28-22-10-6-5-9-19(22)21-15-30-23-13-18(11-12-20(23)25(21)27)29-16-24(26)31-14-17-7-3-2-4-8-17/h2-13,15H,14,16H2,1H3
InChIKeyAWCKXWHBJKOQIX-UHFFFAOYSA-N
XLogP4.59
TPSA74.97 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.43
LogP ≤ 54.59
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-(4-methoxyphenoxy)-4-oxochromen-7-yl]oxyacetate
CID 1182996
2-[3-(2-methoxyphenyl)-4-oxochromen-7-yl]oxyacetate
CID 4672101
3-(2-methoxyphenyl)-7-[(2,3,4,5,6-pentafluorophenyl)methoxy]chromen-4-one
CID 2038118
benzyl 2-[3-(2-ethoxyphenoxy)-2-methyl-4-oxochromen-7-yl]oxyacetate
CID 3530480
benzyl 2-(6-methoxy-1-benzofuran-3-yl)acetate
CID 8961126
2-(4-oxo-3-phenylchromen-7-yl)oxyacetic acid
CID 15122627
benzyl 2-[3-(3,4-dimethoxyphenyl)-4-methyl-2-oxochromen-7-yl]oxyacetate
CID 44963701
(4-oxo-3-phenylchromen-7-yl) 2-phenoxyacetate
CID 8913011
N-benzyl-N-methyl-2-(4-oxo-3-phenylchromen-7-yl)oxyacetamide
CID 2421773
(4-oxo-3-phenylchromen-7-yl) 2-(3-methylphenoxy)acetate
CID 8913102
N-(1-hydroxy-3-phenylpropan-2-yl)-2-[3-(4-methoxyphenyl)-4-oxochromen-7-yl]oxyacetamide
CID 162959375

Frequently Asked Questions

What is the IUPAC name of benzyl 2-[3-(2-methoxyphenyl)-4-oxochromen-7-yl]oxyacetate?
The IUPAC name of benzyl 2-[3-(2-methoxyphenyl)-4-oxochromen-7-yl]oxyacetate (CID 1182909) is benzyl 2-[3-(2-methoxyphenyl)-4-oxochromen-7-yl]oxyacetate.
What is the SMILES notation for benzyl 2-[3-(2-methoxyphenyl)-4-oxochromen-7-yl]oxyacetate?
The canonical SMILES for benzyl 2-[3-(2-methoxyphenyl)-4-oxochromen-7-yl]oxyacetate is COc1ccccc1-c1coc2cc(OCC(=O)OCc3ccccc3)ccc2c1=O.
What is the InChIKey of benzyl 2-[3-(2-methoxyphenyl)-4-oxochromen-7-yl]oxyacetate?
The InChIKey is AWCKXWHBJKOQIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20O6/c1-28-22-10-6-5-9-19(22)21-15-30-23-13-18(11-12-20(23)25(21)27)29-16-24(26)31-14-17-7-3-2-4-8-17/h2-13,15H,14,16H2,1H3.
What are the key properties of benzyl 2-[3-(2-methoxyphenyl)-4-oxochromen-7-yl]oxyacetate?
benzyl 2-[3-(2-methoxyphenyl)-4-oxochromen-7-yl]oxyacetate has a molecular weight of 416.43 g/mol, XLogP of 4.59, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-[3-(2-methoxyphenyl)-4-oxochromen-7-yl]oxyacetate is sourced from PubChem (CID 1182909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).