3-(1,3-benzodioxol-5-yl)-2,3-dihydro-1,4-benzodioxine

C15H12O4 — CID 57131096

IUPAC3-(1,3-benzodioxol-5-yl)-2,3-dihydro-1,4-benzodioxine
SMILESc1ccc2c(c1)OCC(c1ccc3c(c1)OCO3)O2
InChIInChI=1S/C15H12O4/c1-2-4-13-11(3-1)16-8-15(19-13)10-5-6-12-14(7-10)18-9-17-12/h1-7,15H,8-9H2
InChIKeyNFFLBAUSGYHUPG-UHFFFAOYSA-N
MW256.26 g/mol
LogP2.93
Rot. Bonds1

About 3-(1,3-benzodioxol-5-yl)-2,3-dihydro-1,4-benzodioxine

3-(1,3-benzodioxol-5-yl)-2,3-dihydro-1,4-benzodioxine (PubChem CID 57131096) has the molecular formula C15H12O4 and a molecular weight of 256.26 g/mol. Its IUPAC name is 3-(1,3-benzodioxol-5-yl)-2,3-dihydro-1,4-benzodioxine.

Molecular Properties

Compound Name3-(1,3-benzodioxol-5-yl)-2,3-dihydro-1,4-benzodioxine
PubChem CID57131096
Molecular FormulaC15H12O4
Molecular Weight256.26 g/mol
Exact Mass256.07
IUPAC Name3-(1,3-benzodioxol-5-yl)-2,3-dihydro-1,4-benzodioxine
SMILESc1ccc2c(c1)OCC(c1ccc3c(c1)OCO3)O2
InChIInChI=1S/C15H12O4/c1-2-4-13-11(3-1)16-8-15(19-13)10-5-6-12-14(7-10)18-9-17-12/h1-7,15H,8-9H2
InChIKeyNFFLBAUSGYHUPG-UHFFFAOYSA-N
XLogP2.93
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.26
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 3-(1,3-benzodioxol-5-yl)-2,3-dihydro-1,4-benzodioxine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-(2,3-dihydro-1,4-benzodioxin-3-yl)benzene-1,2-diol
CID 10149192
(2S,4S)-2-(1,3-benzodioxol-5-yl)-3,4-dihydro-2H-chromen-4-ol
CID 11277233
2-(1,3-benzodioxol-5-yl)-3,4-dihydro-2H-chromen-4-ol
CID 72766058
3-(4-chlorophenyl)-2,3-dihydro-1,4-benzodioxine
CID 102390074
5-[(3R,6R)-3-(1,3-benzodioxol-5-yl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-6-yl]-1,3-benzodioxole
CID 101066122
2-(1,3-benzodioxol-5-yl)-5-methyl-3,4-dihydro-2H-1,4-benzoxazine
CID 115825623
(1R,3aR,4S,6aS)-1,4-bis(1,3-benzodioxol-5-yl)-1,3a,4,6a-tetrahydrofuro[3,4-c]furan-3,6-dione
CID 92542340
5-(oxolan-2-yl)-1,3-benzodioxole
CID 10035471
methyl 3-(2,3-dihydro-1,4-benzodioxin-3-yl)benzoate
CID 167596857
5-(1,3-benzodioxol-5-yl)-3-(2-chloroethyl)-1,3-oxazolidin-2-one
CID 82092989
(4R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-3,4-dihydro-2H-chromen-4-amine
CID 104946217
benzene;1,3-benzodioxole
CID 158998325

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzodioxol-5-yl)-2,3-dihydro-1,4-benzodioxine?
The IUPAC name of 3-(1,3-benzodioxol-5-yl)-2,3-dihydro-1,4-benzodioxine (CID 57131096) is 3-(1,3-benzodioxol-5-yl)-2,3-dihydro-1,4-benzodioxine.
What is the SMILES notation for 3-(1,3-benzodioxol-5-yl)-2,3-dihydro-1,4-benzodioxine?
The canonical SMILES for 3-(1,3-benzodioxol-5-yl)-2,3-dihydro-1,4-benzodioxine is c1ccc2c(c1)OCC(c1ccc3c(c1)OCO3)O2.
What is the InChIKey of 3-(1,3-benzodioxol-5-yl)-2,3-dihydro-1,4-benzodioxine?
The InChIKey is NFFLBAUSGYHUPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12O4/c1-2-4-13-11(3-1)16-8-15(19-13)10-5-6-12-14(7-10)18-9-17-12/h1-7,15H,8-9H2.
What are the key properties of 3-(1,3-benzodioxol-5-yl)-2,3-dihydro-1,4-benzodioxine?
3-(1,3-benzodioxol-5-yl)-2,3-dihydro-1,4-benzodioxine has a molecular weight of 256.26 g/mol, XLogP of 2.93, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzodioxol-5-yl)-2,3-dihydro-1,4-benzodioxine is sourced from PubChem (CID 57131096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).