methyl 2-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-ethyl-4-oxochromen-7-yl]oxyacetate

C22H20O7 — CID 984042

IUPACmethyl 2-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-ethyl-4-oxochromen-7-yl]oxyacetate
SMILESCCc1oc2cc(OCC(=O)OC)ccc2c(=O)c1-c1ccc2c(c1)OCCO2
InChIInChI=1S/C22H20O7/c1-3-16-21(13-4-7-17-19(10-13)27-9-8-26-17)22(24)15-6-5-14(11-18(15)29-16)28-12-20(23)25-2/h4-7,10-11H,3,8-9,12H2,1-2H3
InChIKeyUDNHQNIZTKYBHU-UHFFFAOYSA-N
MW396.40 g/mol
LogP3.35
Rot. Bonds5

About methyl 2-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-ethyl-4-oxochromen-7-yl]oxyacetate

methyl 2-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-ethyl-4-oxochromen-7-yl]oxyacetate (PubChem CID 984042) has the molecular formula C22H20O7 and a molecular weight of 396.40 g/mol. Its IUPAC name is methyl 2-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-ethyl-4-oxochromen-7-yl]oxyacetate.

Molecular Properties

Compound Namemethyl 2-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-ethyl-4-oxochromen-7-yl]oxyacetate
PubChem CID984042
Molecular FormulaC22H20O7
Molecular Weight396.40 g/mol
Exact Mass396.12
IUPAC Namemethyl 2-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-ethyl-4-oxochromen-7-yl]oxyacetate
SMILESCCc1oc2cc(OCC(=O)OC)ccc2c(=O)c1-c1ccc2c(c1)OCCO2
InChIInChI=1S/C22H20O7/c1-3-16-21(13-4-7-17-19(10-13)27-9-8-26-17)22(24)15-6-5-14(11-18(15)29-16)28-12-20(23)25-2/h4-7,10-11H,3,8-9,12H2,1-2H3
InChIKeyUDNHQNIZTKYBHU-UHFFFAOYSA-N
XLogP3.35
TPSA84.20 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.40
LogP ≤ 53.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze methyl 2-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-ethyl-4-oxochromen-7-yl]oxyacetate with MolForge

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Launch Full Analysis

Related Compounds

methyl 2-[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-6-ethyl-4-oxo-2-propylchromen-7-yl]oxyacetate
CID 984041
3-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-hydroxy-7-methoxychromen-2-one
CID 54678958
3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methyl-7-[[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methoxy]chromen-4-one
CID 7154958
methyl 2-[3-(4-methoxyphenyl)-4-methyl-2-oxochromen-7-yl]oxyacetate
CID 7198355
3-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxo-7-[(2S,3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2,3,4,5,6-pentamethyloxan-2-yl]oxychromene-2-carboxylic acid
CID 7565155
methyl 2-[(6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-3-yl)oxy]acetate
CID 2055069
[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methyl-4-oxochromen-7-yl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 2830452
[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methyl-4-oxochromen-7-yl] (2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoate
CID 2322884
3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-6-ethyl-2-methyl-7-(2-methylprop-2-enoxy)chromen-4-one
CID 1050259
3-(1,3-benzodioxol-5-yl)-6-ethyl-7-hydroxy-2-propylchromen-4-one
CID 5428922
benzyl 2-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methyl-4-oxo-6-propylchromen-7-yl]oxyacetate
CID 4630782
[(2S,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methyl-4-oxochromen-7-yl]oxyoxan-2-yl]methyl acetate
CID 124712031

Frequently Asked Questions

What is the IUPAC name of methyl 2-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-ethyl-4-oxochromen-7-yl]oxyacetate?
The IUPAC name of methyl 2-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-ethyl-4-oxochromen-7-yl]oxyacetate (CID 984042) is methyl 2-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-ethyl-4-oxochromen-7-yl]oxyacetate.
What is the SMILES notation for methyl 2-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-ethyl-4-oxochromen-7-yl]oxyacetate?
The canonical SMILES for methyl 2-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-ethyl-4-oxochromen-7-yl]oxyacetate is CCc1oc2cc(OCC(=O)OC)ccc2c(=O)c1-c1ccc2c(c1)OCCO2.
What is the InChIKey of methyl 2-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-ethyl-4-oxochromen-7-yl]oxyacetate?
The InChIKey is UDNHQNIZTKYBHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20O7/c1-3-16-21(13-4-7-17-19(10-13)27-9-8-26-17)22(24)15-6-5-14(11-18(15)29-16)28-12-20(23)25-2/h4-7,10-11H,3,8-9,12H2,1-2H3.
What are the key properties of methyl 2-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-ethyl-4-oxochromen-7-yl]oxyacetate?
methyl 2-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-ethyl-4-oxochromen-7-yl]oxyacetate has a molecular weight of 396.40 g/mol, XLogP of 3.35, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-ethyl-4-oxochromen-7-yl]oxyacetate is sourced from PubChem (CID 984042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).