3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl]-4-hydroxychromen-2-one

C19H14O6 — CID 54679774

IUPAC3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl]-4-hydroxychromen-2-one
SMILESO=C(Cc1c(O)c2ccccc2oc1=O)c1ccc2c(c1)OCCO2
InChIInChI=1S/C19H14O6/c20-14(11-5-6-16-17(9-11)24-8-7-23-16)10-13-18(21)12-3-1-2-4-15(12)25-19(13)22/h1-6,9,21H,7-8,10H2
InChIKeyRFYBRIMOFNHIRY-UHFFFAOYSA-N
MW338.31 g/mol
LogP2.70
Rot. Bonds3

About 3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl]-4-hydroxychromen-2-one

3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl]-4-hydroxychromen-2-one (PubChem CID 54679774) has the molecular formula C19H14O6 and a molecular weight of 338.31 g/mol. Its IUPAC name is 3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl]-4-hydroxychromen-2-one.

Molecular Properties

Compound Name3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl]-4-hydroxychromen-2-one
PubChem CID54679774
Molecular FormulaC19H14O6
Molecular Weight338.31 g/mol
Exact Mass338.08
IUPAC Name3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl]-4-hydroxychromen-2-one
SMILESO=C(Cc1c(O)c2ccccc2oc1=O)c1ccc2c(c1)OCCO2
InChIInChI=1S/C19H14O6/c20-14(11-5-6-16-17(9-11)24-8-7-23-16)10-13-18(21)12-3-1-2-4-15(12)25-19(13)22/h1-6,9,21H,7-8,10H2
InChIKeyRFYBRIMOFNHIRY-UHFFFAOYSA-N
XLogP2.70
TPSA85.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.31
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}

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Related Compounds

4-hydroxy-3-[3-(4-hydroxy-2-oxochromen-3-yl)-2-oxopropyl]chromen-2-one
CID 54677997
3-[2,3-dihydro-1,4-benzodioxin-6-yl-(4-hydroxy-2-oxochromen-3-yl)methyl]-4-hydroxychromen-2-one
CID 59746836
2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxofuro[3,2-c]chromen-3-yl]acetic acid
CID 125427913
3-[3-(3,4-dimethoxyphenyl)-3-oxopropyl]-4-hydroxychromen-2-one
CID 123506918
4-hydroxy-3-(3-methylbut-2-enyl)chromen-2-one
CID 54706607
4-hydroxy-3-[[3-[(4-hydroxy-2-oxochromen-3-yl)methyl]phenyl]methyl]chromen-2-one
CID 54706563
3-(2,5,8,11,14,17-hexaoxabicyclo[16.4.0]docosa-1(18),19,21-triene-20-carbonyl)chromen-2-one
CID 101161930
4-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxobutanoate
CID 4102149
3-[3-(1,3-benzodioxol-5-yl)prop-2-enoyl]-4-hydroxychromen-2-one
CID 54715835
3-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-oxopropanoic acid
CID 116917934
2-[(4-hydroxy-2-oxochromen-3-yl)methyl]isoindole-1,3-dione
CID 54676492
2-(5-chlorothiophen-2-yl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethanone
CID 114967457

Frequently Asked Questions

What is the IUPAC name of 3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl]-4-hydroxychromen-2-one?
The IUPAC name of 3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl]-4-hydroxychromen-2-one (CID 54679774) is 3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl]-4-hydroxychromen-2-one.
What is the SMILES notation for 3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl]-4-hydroxychromen-2-one?
The canonical SMILES for 3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl]-4-hydroxychromen-2-one is O=C(Cc1c(O)c2ccccc2oc1=O)c1ccc2c(c1)OCCO2.
What is the InChIKey of 3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl]-4-hydroxychromen-2-one?
The InChIKey is RFYBRIMOFNHIRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14O6/c20-14(11-5-6-16-17(9-11)24-8-7-23-16)10-13-18(21)12-3-1-2-4-15(12)25-19(13)22/h1-6,9,21H,7-8,10H2.
What are the key properties of 3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl]-4-hydroxychromen-2-one?
3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl]-4-hydroxychromen-2-one has a molecular weight of 338.31 g/mol, XLogP of 2.70, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl]-4-hydroxychromen-2-one is sourced from PubChem (CID 54679774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).