3-(1,3-benzodioxol-5-yl)-6-ethyl-7-hydroxy-2-propylchromen-4-one

C21H20O5 — CID 5428922

IUPAC3-(1,3-benzodioxol-5-yl)-6-ethyl-7-hydroxy-2-propylchromen-4-one
SMILESCCCc1oc2cc(O)c(CC)cc2c(=O)c1-c1ccc2c(c1)OCO2
InChIInChI=1S/C21H20O5/c1-3-5-17-20(13-6-7-16-19(9-13)25-11-24-16)21(23)14-8-12(4-2)15(22)10-18(14)26-17/h6-10,22H,3-5,11H2,1-2H3
InChIKeyLXCIVIWESVQFTH-UHFFFAOYSA-N
MW352.39 g/mol
LogP4.41
Rot. Bonds4

About 3-(1,3-benzodioxol-5-yl)-6-ethyl-7-hydroxy-2-propylchromen-4-one

3-(1,3-benzodioxol-5-yl)-6-ethyl-7-hydroxy-2-propylchromen-4-one (PubChem CID 5428922) has the molecular formula C21H20O5 and a molecular weight of 352.39 g/mol. Its IUPAC name is 3-(1,3-benzodioxol-5-yl)-6-ethyl-7-hydroxy-2-propylchromen-4-one.

Molecular Properties

Compound Name3-(1,3-benzodioxol-5-yl)-6-ethyl-7-hydroxy-2-propylchromen-4-one
PubChem CID5428922
Molecular FormulaC21H20O5
Molecular Weight352.39 g/mol
Exact Mass352.13
IUPAC Name3-(1,3-benzodioxol-5-yl)-6-ethyl-7-hydroxy-2-propylchromen-4-one
SMILESCCCc1oc2cc(O)c(CC)cc2c(=O)c1-c1ccc2c(c1)OCO2
InChIInChI=1S/C21H20O5/c1-3-5-17-20(13-6-7-16-19(9-13)25-11-24-16)21(23)14-8-12(4-2)15(22)10-18(14)26-17/h6-10,22H,3-5,11H2,1-2H3
InChIKeyLXCIVIWESVQFTH-UHFFFAOYSA-N
XLogP4.41
TPSA68.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.39
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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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-(1,3-benzodioxol-5-yl)-7-hydroxy-4-oxo-6-propyl-2-(trifluoromethyl)chromen-8-yl]methyl-dimethylazanium
CID 1386514
6-chloro-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-7-hydroxy-2-methylchromen-4-one
CID 58913613
7-hydroxy-3-naphthalen-2-yl-2-propylchromen-4-one
CID 86168453
3-(2,3-dihydro-1,4-benzodioxin-6-yl)-7-[(4-fluorophenyl)methoxy]-2-methyl-6-propylchromen-4-one
CID 2024211
[4-(7-methyl-4-oxo-2-propylchromen-3-yl)phenyl] acetate
CID 58336692
3-(1,3-benzodioxol-5-yl)-6-ethyl-2-methyl-7-[(2S,3R,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
CID 6572659
methyl 2-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-ethyl-4-oxochromen-7-yl]oxyacetate
CID 984042
2-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methyl-4-oxo-6-propylchromen-7-yl]morpholine-4-carboxylic acid
CID 22303336
benzyl 2-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methyl-4-oxo-6-propylchromen-7-yl]oxyacetate
CID 4630782
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)-7-hydroxy-8-methyl-4-oxochromene-2-carboxylic acid
CID 89198898

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzodioxol-5-yl)-6-ethyl-7-hydroxy-2-propylchromen-4-one?
The IUPAC name of 3-(1,3-benzodioxol-5-yl)-6-ethyl-7-hydroxy-2-propylchromen-4-one (CID 5428922) is 3-(1,3-benzodioxol-5-yl)-6-ethyl-7-hydroxy-2-propylchromen-4-one.
What is the SMILES notation for 3-(1,3-benzodioxol-5-yl)-6-ethyl-7-hydroxy-2-propylchromen-4-one?
The canonical SMILES for 3-(1,3-benzodioxol-5-yl)-6-ethyl-7-hydroxy-2-propylchromen-4-one is CCCc1oc2cc(O)c(CC)cc2c(=O)c1-c1ccc2c(c1)OCO2.
What is the InChIKey of 3-(1,3-benzodioxol-5-yl)-6-ethyl-7-hydroxy-2-propylchromen-4-one?
The InChIKey is LXCIVIWESVQFTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20O5/c1-3-5-17-20(13-6-7-16-19(9-13)25-11-24-16)21(23)14-8-12(4-2)15(22)10-18(14)26-17/h6-10,22H,3-5,11H2,1-2H3.
What are the key properties of 3-(1,3-benzodioxol-5-yl)-6-ethyl-7-hydroxy-2-propylchromen-4-one?
3-(1,3-benzodioxol-5-yl)-6-ethyl-7-hydroxy-2-propylchromen-4-one has a molecular weight of 352.39 g/mol, XLogP of 4.41, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzodioxol-5-yl)-6-ethyl-7-hydroxy-2-propylchromen-4-one is sourced from PubChem (CID 5428922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).