2-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-ethyl-4-oxochromen-7-yl]oxyacetic acid;ethanamine

C23H25NO7 — CID 131664670

IUPAC2-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-ethyl-4-oxochromen-7-yl]oxyacetic acid;ethanamine
SMILESCCN.CCc1cc2c(=O)c(-c3ccc4c(c3)OCCO4)coc2cc1OCC(=O)O
InChIInChI=1S/C21H18O7.C2H7N/c1-2-12-7-14-18(9-17(12)28-11-20(22)23)27-10-15(21(14)24)13-3-4-16-19(8-13)26-6-5-25-16;1-2-3/h3-4,7-10H,2,5-6,11H2,1H3,(H,22,23);2-3H2,1H3
InChIKeyDAGDGBNCFQSWIA-UHFFFAOYSA-N
MW427.45 g/mol
LogP3.22
Rot. Bonds5

About 2-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-ethyl-4-oxochromen-7-yl]oxyacetic acid;ethanamine

2-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-ethyl-4-oxochromen-7-yl]oxyacetic acid;ethanamine (PubChem CID 131664670) has the molecular formula C23H25NO7 and a molecular weight of 427.45 g/mol. Its IUPAC name is 2-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-ethyl-4-oxochromen-7-yl]oxyacetic acid;ethanamine.

Molecular Properties

Compound Name2-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-ethyl-4-oxochromen-7-yl]oxyacetic acid;ethanamine
PubChem CID131664670
Molecular FormulaC23H25NO7
Molecular Weight427.45 g/mol
Exact Mass427.16
IUPAC Name2-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-ethyl-4-oxochromen-7-yl]oxyacetic acid;ethanamine
SMILESCCN.CCc1cc2c(=O)c(-c3ccc4c(c3)OCCO4)coc2cc1OCC(=O)O
InChIInChI=1S/C21H18O7.C2H7N/c1-2-12-7-14-18(9-17(12)28-11-20(22)23)27-10-15(21(14)24)13-3-4-16-19(8-13)26-6-5-25-16;1-2-3/h3-4,7-10H,2,5-6,11H2,1H3,(H,22,23);2-3H2,1H3
InChIKeyDAGDGBNCFQSWIA-UHFFFAOYSA-N
XLogP3.22
TPSA121.22 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.45
LogP ≤ 53.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 2-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-ethyl-4-oxochromen-7-yl]oxyacetic acid;ethanamine with MolForge

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Launch Full Analysis

Related Compounds

propan-2-yl 2-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-ethyl-4-oxochromen-7-yl]oxyacetate
CID 2937789
ethyl 2-[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-oxo-6-propylchromen-7-yl]oxyacetate
CID 1307254
[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-ethyl-4-oxochromen-7-yl] furan-2-carboxylate
CID 1305812
3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-6-ethyl-7-[(2-methylphenyl)methoxy]chromen-4-one
CID 4627006
[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-6-ethyl-4-oxochromen-7-yl] morpholine-4-carboxylate
CID 1034249
7-[(2-chlorophenyl)methoxy]-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-propylchromen-4-one
CID 4627341
[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxo-6-propylchromen-7-yl] 3-cyclopentylpropanoate
CID 4630209
3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-6-ethyl-2-methyl-7-(2-methylprop-2-enoxy)chromen-4-one
CID 1050259
[8-acetyloxy-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxochromen-7-yl] acetate
CID 4176737
3-(1,3-benzodioxol-5-yl)-7-methoxy-6-propan-2-ylchromen-4-one
CID 4224623
6-ethyl-7-methoxy-3-(4-methylphenyl)chromen-4-one
CID 58480721
2-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxo-6-propylchromen-7-yl]morpholine-4-carboxylate
CID 22303333

Frequently Asked Questions

What is the IUPAC name of 2-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-ethyl-4-oxochromen-7-yl]oxyacetic acid;ethanamine?
The IUPAC name of 2-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-ethyl-4-oxochromen-7-yl]oxyacetic acid;ethanamine (CID 131664670) is 2-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-ethyl-4-oxochromen-7-yl]oxyacetic acid;ethanamine.
What is the SMILES notation for 2-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-ethyl-4-oxochromen-7-yl]oxyacetic acid;ethanamine?
The canonical SMILES for 2-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-ethyl-4-oxochromen-7-yl]oxyacetic acid;ethanamine is CCN.CCc1cc2c(=O)c(-c3ccc4c(c3)OCCO4)coc2cc1OCC(=O)O.
What is the InChIKey of 2-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-ethyl-4-oxochromen-7-yl]oxyacetic acid;ethanamine?
The InChIKey is DAGDGBNCFQSWIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18O7.C2H7N/c1-2-12-7-14-18(9-17(12)28-11-20(22)23)27-10-15(21(14)24)13-3-4-16-19(8-13)26-6-5-25-16;1-2-3/h3-4,7-10H,2,5-6,11H2,1H3,(H,22,23);2-3H2,1H3.
What are the key properties of 2-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-ethyl-4-oxochromen-7-yl]oxyacetic acid;ethanamine?
2-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-ethyl-4-oxochromen-7-yl]oxyacetic acid;ethanamine has a molecular weight of 427.45 g/mol, XLogP of 3.22, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-ethyl-4-oxochromen-7-yl]oxyacetic acid;ethanamine is sourced from PubChem (CID 131664670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).