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

C27H24O7 — CID 3530480

IUPACbenzyl 2-[3-(2-ethoxyphenoxy)-2-methyl-4-oxochromen-7-yl]oxyacetate
SMILESCCOc1ccccc1Oc1c(C)oc2cc(OCC(=O)OCc3ccccc3)ccc2c1=O
InChIInChI=1S/C27H24O7/c1-3-30-22-11-7-8-12-23(22)34-27-18(2)33-24-15-20(13-14-21(24)26(27)29)31-17-25(28)32-16-19-9-5-4-6-10-19/h4-15H,3,16-17H2,1-2H3
InChIKeyFYHTXXPKWRDBQR-UHFFFAOYSA-N
MW460.48 g/mol
LogP5.41
Rot. Bonds9

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

benzyl 2-[3-(2-ethoxyphenoxy)-2-methyl-4-oxochromen-7-yl]oxyacetate (PubChem CID 3530480) has the molecular formula C27H24O7 and a molecular weight of 460.48 g/mol. Its IUPAC name is benzyl 2-[3-(2-ethoxyphenoxy)-2-methyl-4-oxochromen-7-yl]oxyacetate.

Molecular Properties

Compound Namebenzyl 2-[3-(2-ethoxyphenoxy)-2-methyl-4-oxochromen-7-yl]oxyacetate
PubChem CID3530480
Molecular FormulaC27H24O7
Molecular Weight460.48 g/mol
Exact Mass460.15
IUPAC Namebenzyl 2-[3-(2-ethoxyphenoxy)-2-methyl-4-oxochromen-7-yl]oxyacetate
SMILESCCOc1ccccc1Oc1c(C)oc2cc(OCC(=O)OCc3ccccc3)ccc2c1=O
InChIInChI=1S/C27H24O7/c1-3-30-22-11-7-8-12-23(22)34-27-18(2)33-24-15-20(13-14-21(24)26(27)29)31-17-25(28)32-16-19-9-5-4-6-10-19/h4-15H,3,16-17H2,1-2H3
InChIKeyFYHTXXPKWRDBQR-UHFFFAOYSA-N
XLogP5.41
TPSA84.20 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.48
LogP ≤ 55.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

propan-2-yl 2-[3-(2-ethoxyphenoxy)-2-methyl-4-oxochromen-7-yl]oxyacetate
CID 2000802
3-(2-ethoxyphenoxy)-2-methyl-7-[(2-methylphenyl)methoxy]chromen-4-one
CID 2022720
benzyl 2-[3-(2-methoxyphenyl)-4-oxochromen-7-yl]oxyacetate
CID 1182909
[3-(2-ethoxyphenoxy)-2-methyl-4-oxochromen-7-yl] thiophene-2-carboxylate
CID 2012779
propan-2-yl 2-[3-(2-bromophenoxy)-2-methyl-4-oxochromen-7-yl]oxyacetate
CID 2005129
benzyl 2-[3-(4-methoxyphenoxy)-4-oxochromen-7-yl]oxyacetate
CID 1182996
ethyl 2-[3-(2-methoxyphenoxy)-2-methyl-4-oxochromen-7-yl]oxy-2-phenylacetate
CID 2938832
ethyl (2R)-2-(2-methyl-4-oxo-3-phenoxychromen-7-yl)oxypropanoate
CID 981923
ethyl 2-[2-methyl-4-oxo-3-(1,3-thiazol-4-yl)chromen-7-yl]oxyacetate
CID 912979
methyl 4-[(2-methyl-4-oxo-3-phenoxychromen-7-yl)oxymethyl]benzoate
CID 1286937
ethyl 4-[2-methyl-7-[(4-methylphenyl)methoxy]-4-oxochromen-3-yl]oxybenzoate
CID 2000239
ethyl 6-bromo-2-methyl-5-(2-oxo-2-phenylmethoxyethoxy)-1-benzofuran-3-carboxylate
CID 979362

Frequently Asked Questions

What is the IUPAC name of benzyl 2-[3-(2-ethoxyphenoxy)-2-methyl-4-oxochromen-7-yl]oxyacetate?
The IUPAC name of benzyl 2-[3-(2-ethoxyphenoxy)-2-methyl-4-oxochromen-7-yl]oxyacetate (CID 3530480) is benzyl 2-[3-(2-ethoxyphenoxy)-2-methyl-4-oxochromen-7-yl]oxyacetate.
What is the SMILES notation for benzyl 2-[3-(2-ethoxyphenoxy)-2-methyl-4-oxochromen-7-yl]oxyacetate?
The canonical SMILES for benzyl 2-[3-(2-ethoxyphenoxy)-2-methyl-4-oxochromen-7-yl]oxyacetate is CCOc1ccccc1Oc1c(C)oc2cc(OCC(=O)OCc3ccccc3)ccc2c1=O.
What is the InChIKey of benzyl 2-[3-(2-ethoxyphenoxy)-2-methyl-4-oxochromen-7-yl]oxyacetate?
The InChIKey is FYHTXXPKWRDBQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24O7/c1-3-30-22-11-7-8-12-23(22)34-27-18(2)33-24-15-20(13-14-21(24)26(27)29)31-17-25(28)32-16-19-9-5-4-6-10-19/h4-15H,3,16-17H2,1-2H3.
What are the key properties of benzyl 2-[3-(2-ethoxyphenoxy)-2-methyl-4-oxochromen-7-yl]oxyacetate?
benzyl 2-[3-(2-ethoxyphenoxy)-2-methyl-4-oxochromen-7-yl]oxyacetate has a molecular weight of 460.48 g/mol, XLogP of 5.41, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-[3-(2-ethoxyphenoxy)-2-methyl-4-oxochromen-7-yl]oxyacetate is sourced from PubChem (CID 3530480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).