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

C17H13FO3 — CID 5285926

IUPAC(E)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(4-fluorophenyl)prop-2-en-1-one
SMILESO=C(/C=C/c1ccc(F)cc1)c1ccc2c(c1)OCCO2
InChIInChI=1S/C17H13FO3/c18-14-5-1-12(2-6-14)3-7-15(19)13-4-8-16-17(11-13)21-10-9-20-16/h1-8,11H,9-10H2/b7-3+
InChIKeyIAXCNIQXUZSRMN-XVNBXDOJSA-N
MW284.29 g/mol
LogP3.49
Rot. Bonds3

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

(E)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(4-fluorophenyl)prop-2-en-1-one (PubChem CID 5285926) has the molecular formula C17H13FO3 and a molecular weight of 284.29 g/mol. Its IUPAC name is (E)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(4-fluorophenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(4-fluorophenyl)prop-2-en-1-one
PubChem CID5285926
Molecular FormulaC17H13FO3
Molecular Weight284.29 g/mol
Exact Mass284.08
IUPAC Name(E)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(4-fluorophenyl)prop-2-en-1-one
SMILESO=C(/C=C/c1ccc(F)cc1)c1ccc2c(c1)OCCO2
InChIInChI=1S/C17H13FO3/c18-14-5-1-12(2-6-14)3-7-15(19)13-4-8-16-17(11-13)21-10-9-20-16/h1-8,11H,9-10H2/b7-3+
InChIKeyIAXCNIQXUZSRMN-XVNBXDOJSA-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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Frequently Asked Questions

What is the IUPAC name of (E)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(4-fluorophenyl)prop-2-en-1-one?
The IUPAC name of (E)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(4-fluorophenyl)prop-2-en-1-one (CID 5285926) is (E)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(4-fluorophenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(4-fluorophenyl)prop-2-en-1-one?
The canonical SMILES for (E)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(4-fluorophenyl)prop-2-en-1-one is O=C(/C=C/c1ccc(F)cc1)c1ccc2c(c1)OCCO2.
What is the InChIKey of (E)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(4-fluorophenyl)prop-2-en-1-one?
The InChIKey is IAXCNIQXUZSRMN-XVNBXDOJSA-N. The full InChI is InChI=1S/C17H13FO3/c18-14-5-1-12(2-6-14)3-7-15(19)13-4-8-16-17(11-13)21-10-9-20-16/h1-8,11H,9-10H2/b7-3+.
What are the key properties of (E)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(4-fluorophenyl)prop-2-en-1-one?
(E)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(4-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 (E)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(4-fluorophenyl)prop-2-en-1-one is sourced from PubChem (CID 5285926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).