5-[(E)-4-(4-fluorophenyl)but-3-en-2-yl]-1,3-benzodioxole

C17H15FO2 — CID 141413659

IUPAC5-[(E)-4-(4-fluorophenyl)but-3-en-2-yl]-1,3-benzodioxole
SMILESCC(/C=C/c1ccc(F)cc1)c1ccc2c(c1)OCO2
InChIInChI=1S/C17H15FO2/c1-12(2-3-13-4-7-15(18)8-5-13)14-6-9-16-17(10-14)20-11-19-16/h2-10,12H,11H2,1H3/b3-2+
InChIKeyDHUYTCKKHMYWGV-NSCUHMNNSA-N
MW270.30 g/mol
LogP4.37
Rot. Bonds3

About 5-[(E)-4-(4-fluorophenyl)but-3-en-2-yl]-1,3-benzodioxole

5-[(E)-4-(4-fluorophenyl)but-3-en-2-yl]-1,3-benzodioxole (PubChem CID 141413659) has the molecular formula C17H15FO2 and a molecular weight of 270.30 g/mol. Its IUPAC name is 5-[(E)-4-(4-fluorophenyl)but-3-en-2-yl]-1,3-benzodioxole.

Molecular Properties

Compound Name5-[(E)-4-(4-fluorophenyl)but-3-en-2-yl]-1,3-benzodioxole
PubChem CID141413659
Molecular FormulaC17H15FO2
Molecular Weight270.30 g/mol
Exact Mass270.11
IUPAC Name5-[(E)-4-(4-fluorophenyl)but-3-en-2-yl]-1,3-benzodioxole
SMILESCC(/C=C/c1ccc(F)cc1)c1ccc2c(c1)OCO2
InChIInChI=1S/C17H15FO2/c1-12(2-3-13-4-7-15(18)8-5-13)14-6-9-16-17(10-14)20-11-19-16/h2-10,12H,11H2,1H3/b3-2+
InChIKeyDHUYTCKKHMYWGV-NSCUHMNNSA-N
XLogP4.37
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.30
LogP ≤ 54.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

N-[1-(1,3-benzodioxol-5-yl)ethyl]-4-fluoroaniline
CID 43194656
1-(1,3-benzodioxol-5-yl)-4-methylpent-1-en-3-ol
CID 3045182
1-(1,3-benzodioxol-5-yl)-N-[(2,5-difluorophenyl)methyl]ethanamine
CID 43689420
(E)-N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-3-(4-fluorophenyl)prop-2-enamide
CID 9193506
1-[1-(1,3-benzodioxol-5-yl)ethyl]-3-(4-fluorophenyl)urea
CID 24819117
(E)-N-[(1R)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]-3-(4-fluorophenyl)prop-2-enamide
CID 7694591
N-[1-(1,3-benzodioxol-5-yl)ethyl]-5-fluoro-2-methylaniline
CID 43195454
(E)-4-(1,3-benzodioxol-5-yl)-1-(dimethylamino)but-3-en-2-ol
CID 145453443
(1S)-1-(1,3-benzodioxol-5-yl)-N-chloroethanamine
CID 118697739
1-(1,3-benzodioxol-5-yl)-N-methylethanamine
CID 6424509
N-[1-(4-fluorophenyl)propyl]-1,3-benzodioxol-5-amine
CID 43196975
1,3-benzodioxol-5-yl-(5-fluoro-2-methylphenyl)methanol
CID 63895819

Frequently Asked Questions

What is the IUPAC name of 5-[(E)-4-(4-fluorophenyl)but-3-en-2-yl]-1,3-benzodioxole?
The IUPAC name of 5-[(E)-4-(4-fluorophenyl)but-3-en-2-yl]-1,3-benzodioxole (CID 141413659) is 5-[(E)-4-(4-fluorophenyl)but-3-en-2-yl]-1,3-benzodioxole.
What is the SMILES notation for 5-[(E)-4-(4-fluorophenyl)but-3-en-2-yl]-1,3-benzodioxole?
The canonical SMILES for 5-[(E)-4-(4-fluorophenyl)but-3-en-2-yl]-1,3-benzodioxole is CC(/C=C/c1ccc(F)cc1)c1ccc2c(c1)OCO2.
What is the InChIKey of 5-[(E)-4-(4-fluorophenyl)but-3-en-2-yl]-1,3-benzodioxole?
The InChIKey is DHUYTCKKHMYWGV-NSCUHMNNSA-N. The full InChI is InChI=1S/C17H15FO2/c1-12(2-3-13-4-7-15(18)8-5-13)14-6-9-16-17(10-14)20-11-19-16/h2-10,12H,11H2,1H3/b3-2+.
What are the key properties of 5-[(E)-4-(4-fluorophenyl)but-3-en-2-yl]-1,3-benzodioxole?
5-[(E)-4-(4-fluorophenyl)but-3-en-2-yl]-1,3-benzodioxole has a molecular weight of 270.30 g/mol, XLogP of 4.37, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(E)-4-(4-fluorophenyl)but-3-en-2-yl]-1,3-benzodioxole is sourced from PubChem (CID 141413659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).