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

C17H13FO3 — CID 5028469

IUPAC1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(2-fluorophenyl)prop-2-en-1-one
SMILESO=C(C=Cc1ccccc1F)c1ccc2c(c1)OCCO2
InChIInChI=1S/C17H13FO3/c18-14-4-2-1-3-12(14)5-7-15(19)13-6-8-16-17(11-13)21-10-9-20-16/h1-8,11H,9-10H2
InChIKeyDUVLMHZMMJDMGF-UHFFFAOYSA-N
MW284.29 g/mol
LogP3.49
Rot. Bonds3

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

1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(2-fluorophenyl)prop-2-en-1-one (PubChem CID 5028469) has the molecular formula C17H13FO3 and a molecular weight of 284.29 g/mol. Its IUPAC name is 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(2-fluorophenyl)prop-2-en-1-one.

Molecular Properties

Compound Name1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(2-fluorophenyl)prop-2-en-1-one
PubChem CID5028469
Molecular FormulaC17H13FO3
Molecular Weight284.29 g/mol
Exact Mass284.08
IUPAC Name1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(2-fluorophenyl)prop-2-en-1-one
SMILESO=C(C=Cc1ccccc1F)c1ccc2c(c1)OCCO2
InChIInChI=1S/C17H13FO3/c18-14-4-2-1-3-12(14)5-7-15(19)13-6-8-16-17(11-13)21-10-9-20-16/h1-8,11H,9-10H2
InChIKeyDUVLMHZMMJDMGF-UHFFFAOYSA-N
XLogP3.49
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.29
LogP ≤ 53.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-3-anthracen-9-yl-1-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-en-1-one
CID 6062819
(Z)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(2-fluorophenyl)prop-2-enoic acid
CID 83951037
(E)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-(2,3,4,5,6-pentafluorophenyl)prop-2-en-1-one
CID 8831897
(E)-1-(2,3,4,5,6,7-hexahydro-1,8-benzodioxecin-10-yl)-3-phenylprop-2-en-1-one
CID 6025416
(E)-3-(4-fluorophenyl)-1-(2,3,4,5-tetrahydro-1,6-benzodioxocin-8-yl)prop-2-en-1-one
CID 6248752
3-(2,4-dichlorophenyl)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)prop-2-en-1-one
CID 5194735
2,3-dihydro-1,4-benzodioxin-6-yl-(2-fluorophenyl)methanone
CID 766923
N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-3-(2-fluorophenyl)prop-2-enamide
CID 91942392
(E)-3-(2-fluorophenyl)-1-(4-methylphenyl)prop-2-en-1-one
CID 19564972
(E)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(2,4-dimethoxyphenyl)prop-2-en-1-one
CID 5340533
3-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-hydroxy-1-phenylprop-2-en-1-one
CID 6947542
(E)-1-(2,3-dihydro-1-benzofuran-5-yl)-3-(2-hydroxyphenyl)prop-2-en-1-one
CID 170838343

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(2-fluorophenyl)prop-2-en-1-one?
The IUPAC name of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(2-fluorophenyl)prop-2-en-1-one (CID 5028469) is 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(2-fluorophenyl)prop-2-en-1-one.
What is the SMILES notation for 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(2-fluorophenyl)prop-2-en-1-one?
The canonical SMILES for 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(2-fluorophenyl)prop-2-en-1-one is O=C(C=Cc1ccccc1F)c1ccc2c(c1)OCCO2.
What is the InChIKey of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(2-fluorophenyl)prop-2-en-1-one?
The InChIKey is DUVLMHZMMJDMGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13FO3/c18-14-4-2-1-3-12(14)5-7-15(19)13-6-8-16-17(11-13)21-10-9-20-16/h1-8,11H,9-10H2.
What are the key properties of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(2-fluorophenyl)prop-2-en-1-one?
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(2-fluorophenyl)prop-2-en-1-one has a molecular weight of 284.29 g/mol, XLogP of 3.49, 3 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)-3-(2-fluorophenyl)prop-2-en-1-one is sourced from PubChem (CID 5028469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).