1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-phenylbutane-1,4-dione

C18H16O4 — CID 56837361

IUPAC1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-phenylbutane-1,4-dione
SMILESO=C(CCC(=O)c1ccc2c(c1)OCCO2)c1ccccc1
InChIInChI=1S/C18H16O4/c19-15(13-4-2-1-3-5-13)7-8-16(20)14-6-9-17-18(12-14)22-11-10-21-17/h1-6,9,12H,7-8,10-11H2
InChIKeyAOCDRSSVFUCURK-UHFFFAOYSA-N
MW296.32 g/mol
LogP3.30
Rot. Bonds5

About 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-phenylbutane-1,4-dione

1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-phenylbutane-1,4-dione (PubChem CID 56837361) has the molecular formula C18H16O4 and a molecular weight of 296.32 g/mol. Its IUPAC name is 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-phenylbutane-1,4-dione.

Molecular Properties

Compound Name1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-phenylbutane-1,4-dione
PubChem CID56837361
Molecular FormulaC18H16O4
Molecular Weight296.32 g/mol
Exact Mass296.10
IUPAC Name1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-phenylbutane-1,4-dione
SMILESO=C(CCC(=O)c1ccc2c(c1)OCCO2)c1ccccc1
InChIInChI=1S/C18H16O4/c19-15(13-4-2-1-3-5-13)7-8-16(20)14-6-9-17-18(12-14)22-11-10-21-17/h1-6,9,12H,7-8,10-11H2
InChIKeyAOCDRSSVFUCURK-UHFFFAOYSA-N
XLogP3.30
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.32
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-phenylbutane-1,4-dione?
The IUPAC name of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-phenylbutane-1,4-dione (CID 56837361) is 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-phenylbutane-1,4-dione.
What is the SMILES notation for 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-phenylbutane-1,4-dione?
The canonical SMILES for 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-phenylbutane-1,4-dione is O=C(CCC(=O)c1ccc2c(c1)OCCO2)c1ccccc1.
What is the InChIKey of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-phenylbutane-1,4-dione?
The InChIKey is AOCDRSSVFUCURK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16O4/c19-15(13-4-2-1-3-5-13)7-8-16(20)14-6-9-17-18(12-14)22-11-10-21-17/h1-6,9,12H,7-8,10-11H2.
What are the key properties of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-phenylbutane-1,4-dione?
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-phenylbutane-1,4-dione has a molecular weight of 296.32 g/mol, XLogP of 3.30, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-phenylbutane-1,4-dione is sourced from PubChem (CID 56837361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).