3-(ethoxymethyl)-6-[(E)-3-(3-fluorophenyl)-1-phenylprop-1-enyl]-2,3-dihydro-1,4-benzodioxine

C26H25FO3 — CID 142169770

IUPAC3-(ethoxymethyl)-6-[(E)-3-(3-fluorophenyl)-1-phenylprop-1-enyl]-2,3-dihydro-1,4-benzodioxine
SMILESCCOCC1COc2ccc(/C(=C/Cc3cccc(F)c3)c3ccccc3)cc2O1
InChIInChI=1S/C26H25FO3/c1-2-28-17-23-18-29-25-14-12-21(16-26(25)30-23)24(20-8-4-3-5-9-20)13-11-19-7-6-10-22(27)15-19/h3-10,12-16,23H,2,11,17-18H2,1H3/b24-13+
InChIKeyBOGDCXHDOWNFLG-ZMOGYAJESA-N
MW404.48 g/mol
LogP5.68
Rot. Bonds7

About 3-(ethoxymethyl)-6-[(E)-3-(3-fluorophenyl)-1-phenylprop-1-enyl]-2,3-dihydro-1,4-benzodioxine

3-(ethoxymethyl)-6-[(E)-3-(3-fluorophenyl)-1-phenylprop-1-enyl]-2,3-dihydro-1,4-benzodioxine (PubChem CID 142169770) has the molecular formula C26H25FO3 and a molecular weight of 404.48 g/mol. Its IUPAC name is 3-(ethoxymethyl)-6-[(E)-3-(3-fluorophenyl)-1-phenylprop-1-enyl]-2,3-dihydro-1,4-benzodioxine.

Molecular Properties

Compound Name3-(ethoxymethyl)-6-[(E)-3-(3-fluorophenyl)-1-phenylprop-1-enyl]-2,3-dihydro-1,4-benzodioxine
PubChem CID142169770
Molecular FormulaC26H25FO3
Molecular Weight404.48 g/mol
Exact Mass404.18
IUPAC Name3-(ethoxymethyl)-6-[(E)-3-(3-fluorophenyl)-1-phenylprop-1-enyl]-2,3-dihydro-1,4-benzodioxine
SMILESCCOCC1COc2ccc(/C(=C/Cc3cccc(F)c3)c3ccccc3)cc2O1
InChIInChI=1S/C26H25FO3/c1-2-28-17-23-18-29-25-14-12-21(16-26(25)30-23)24(20-8-4-3-5-9-20)13-11-19-7-6-10-22(27)15-19/h3-10,12-16,23H,2,11,17-18H2,1H3/b24-13+
InChIKeyBOGDCXHDOWNFLG-ZMOGYAJESA-N
XLogP5.68
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.48
LogP ≤ 55.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(ethoxymethyl)-6-[(E)-3-(3-fluorophenyl)-1-phenylprop-1-enyl]-2,3-dihydro-1,4-benzodioxine?
The IUPAC name of 3-(ethoxymethyl)-6-[(E)-3-(3-fluorophenyl)-1-phenylprop-1-enyl]-2,3-dihydro-1,4-benzodioxine (CID 142169770) is 3-(ethoxymethyl)-6-[(E)-3-(3-fluorophenyl)-1-phenylprop-1-enyl]-2,3-dihydro-1,4-benzodioxine.
What is the SMILES notation for 3-(ethoxymethyl)-6-[(E)-3-(3-fluorophenyl)-1-phenylprop-1-enyl]-2,3-dihydro-1,4-benzodioxine?
The canonical SMILES for 3-(ethoxymethyl)-6-[(E)-3-(3-fluorophenyl)-1-phenylprop-1-enyl]-2,3-dihydro-1,4-benzodioxine is CCOCC1COc2ccc(/C(=C/Cc3cccc(F)c3)c3ccccc3)cc2O1.
What is the InChIKey of 3-(ethoxymethyl)-6-[(E)-3-(3-fluorophenyl)-1-phenylprop-1-enyl]-2,3-dihydro-1,4-benzodioxine?
The InChIKey is BOGDCXHDOWNFLG-ZMOGYAJESA-N. The full InChI is InChI=1S/C26H25FO3/c1-2-28-17-23-18-29-25-14-12-21(16-26(25)30-23)24(20-8-4-3-5-9-20)13-11-19-7-6-10-22(27)15-19/h3-10,12-16,23H,2,11,17-18H2,1H3/b24-13+.
What are the key properties of 3-(ethoxymethyl)-6-[(E)-3-(3-fluorophenyl)-1-phenylprop-1-enyl]-2,3-dihydro-1,4-benzodioxine?
3-(ethoxymethyl)-6-[(E)-3-(3-fluorophenyl)-1-phenylprop-1-enyl]-2,3-dihydro-1,4-benzodioxine has a molecular weight of 404.48 g/mol, XLogP of 5.68, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(ethoxymethyl)-6-[(E)-3-(3-fluorophenyl)-1-phenylprop-1-enyl]-2,3-dihydro-1,4-benzodioxine is sourced from PubChem (CID 142169770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).