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

C18H15FO4 — CID 78320072

IUPAC1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-(3-fluorophenyl)butane-1,4-dione
SMILESO=C(CCC(=O)c1ccc2c(c1)OCCO2)c1cccc(F)c1
InChIInChI=1S/C18H15FO4/c19-14-3-1-2-12(10-14)15(20)5-6-16(21)13-4-7-17-18(11-13)23-9-8-22-17/h1-4,7,10-11H,5-6,8-9H2
InChIKeySOKRFHZEVBTCBC-UHFFFAOYSA-N
MW314.31 g/mol
LogP3.44
Rot. Bonds5

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

1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-(3-fluorophenyl)butane-1,4-dione (PubChem CID 78320072) has the molecular formula C18H15FO4 and a molecular weight of 314.31 g/mol. Its IUPAC name is 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-(3-fluorophenyl)butane-1,4-dione.

Molecular Properties

Compound Name1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-(3-fluorophenyl)butane-1,4-dione
PubChem CID78320072
Molecular FormulaC18H15FO4
Molecular Weight314.31 g/mol
Exact Mass314.10
IUPAC Name1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-(3-fluorophenyl)butane-1,4-dione
SMILESO=C(CCC(=O)c1ccc2c(c1)OCCO2)c1cccc(F)c1
InChIInChI=1S/C18H15FO4/c19-14-3-1-2-12(10-14)15(20)5-6-16(21)13-4-7-17-18(11-13)23-9-8-22-17/h1-4,7,10-11H,5-6,8-9H2
InChIKeySOKRFHZEVBTCBC-UHFFFAOYSA-N
XLogP3.44
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.31
LogP ≤ 53.44
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-(3-fluorophenyl)butane-1,4-dione?
The IUPAC name of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-(3-fluorophenyl)butane-1,4-dione (CID 78320072) is 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-(3-fluorophenyl)butane-1,4-dione.
What is the SMILES notation for 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-(3-fluorophenyl)butane-1,4-dione?
The canonical SMILES for 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-(3-fluorophenyl)butane-1,4-dione is O=C(CCC(=O)c1ccc2c(c1)OCCO2)c1cccc(F)c1.
What is the InChIKey of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-(3-fluorophenyl)butane-1,4-dione?
The InChIKey is SOKRFHZEVBTCBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15FO4/c19-14-3-1-2-12(10-14)15(20)5-6-16(21)13-4-7-17-18(11-13)23-9-8-22-17/h1-4,7,10-11H,5-6,8-9H2.
What are the key properties of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-(3-fluorophenyl)butane-1,4-dione?
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-(3-fluorophenyl)butane-1,4-dione has a molecular weight of 314.31 g/mol, XLogP of 3.44, 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-(3-fluorophenyl)butane-1,4-dione is sourced from PubChem (CID 78320072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).