1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-(4-fluorophenyl)butan-1-one

C18H17FO3 — CID 679866

IUPAC1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-(4-fluorophenyl)butan-1-one
SMILESO=C(CCCc1ccc(F)cc1)c1ccc2c(c1)OCCO2
InChIInChI=1S/C18H17FO3/c19-15-7-4-13(5-8-15)2-1-3-16(20)14-6-9-17-18(12-14)22-11-10-21-17/h4-9,12H,1-3,10-11H2
InChIKeyNUUPOBAWKUGSIH-UHFFFAOYSA-N
MW300.33 g/mol
LogP3.80
Rot. Bonds5

About 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-(4-fluorophenyl)butan-1-one

1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-(4-fluorophenyl)butan-1-one (PubChem CID 679866) has the molecular formula C18H17FO3 and a molecular weight of 300.33 g/mol. Its IUPAC name is 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-(4-fluorophenyl)butan-1-one.

Molecular Properties

Compound Name1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-(4-fluorophenyl)butan-1-one
PubChem CID679866
Molecular FormulaC18H17FO3
Molecular Weight300.33 g/mol
Exact Mass300.12
IUPAC Name1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-(4-fluorophenyl)butan-1-one
SMILESO=C(CCCc1ccc(F)cc1)c1ccc2c(c1)OCCO2
InChIInChI=1S/C18H17FO3/c19-15-7-4-13(5-8-15)2-1-3-16(20)14-6-9-17-18(12-14)22-11-10-21-17/h4-9,12H,1-3,10-11H2
InChIKeyNUUPOBAWKUGSIH-UHFFFAOYSA-N
XLogP3.80
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.33
LogP ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-(4-fluorophenyl)butan-1-one?
The IUPAC name of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-(4-fluorophenyl)butan-1-one (CID 679866) is 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-(4-fluorophenyl)butan-1-one.
What is the SMILES notation for 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-(4-fluorophenyl)butan-1-one?
The canonical SMILES for 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-(4-fluorophenyl)butan-1-one is O=C(CCCc1ccc(F)cc1)c1ccc2c(c1)OCCO2.
What is the InChIKey of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-(4-fluorophenyl)butan-1-one?
The InChIKey is NUUPOBAWKUGSIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17FO3/c19-15-7-4-13(5-8-15)2-1-3-16(20)14-6-9-17-18(12-14)22-11-10-21-17/h4-9,12H,1-3,10-11H2.
What are the key properties of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-(4-fluorophenyl)butan-1-one?
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-(4-fluorophenyl)butan-1-one has a molecular weight of 300.33 g/mol, XLogP of 3.80, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-(4-fluorophenyl)butan-1-one is sourced from PubChem (CID 679866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).