(E)-3-(4-fluorophenyl)-1-(2,3,4,5-tetrahydro-1,6-benzodioxocin-8-yl)prop-2-en-1-one

C19H17FO3 — CID 6248752

IUPAC(E)-3-(4-fluorophenyl)-1-(2,3,4,5-tetrahydro-1,6-benzodioxocin-8-yl)prop-2-en-1-one
SMILESO=C(/C=C/c1ccc(F)cc1)c1ccc2c(c1)OCCCCO2
InChIInChI=1S/C19H17FO3/c20-16-7-3-14(4-8-16)5-9-17(21)15-6-10-18-19(13-15)23-12-2-1-11-22-18/h3-10,13H,1-2,11-12H2/b9-5+
InChIKeyQJLNWEQOQFYFAY-WEVVVXLNSA-N
MW312.34 g/mol
LogP4.27
Rot. Bonds3

About (E)-3-(4-fluorophenyl)-1-(2,3,4,5-tetrahydro-1,6-benzodioxocin-8-yl)prop-2-en-1-one

(E)-3-(4-fluorophenyl)-1-(2,3,4,5-tetrahydro-1,6-benzodioxocin-8-yl)prop-2-en-1-one (PubChem CID 6248752) has the molecular formula C19H17FO3 and a molecular weight of 312.34 g/mol. Its IUPAC name is (E)-3-(4-fluorophenyl)-1-(2,3,4,5-tetrahydro-1,6-benzodioxocin-8-yl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(4-fluorophenyl)-1-(2,3,4,5-tetrahydro-1,6-benzodioxocin-8-yl)prop-2-en-1-one
PubChem CID6248752
Molecular FormulaC19H17FO3
Molecular Weight312.34 g/mol
Exact Mass312.12
IUPAC Name(E)-3-(4-fluorophenyl)-1-(2,3,4,5-tetrahydro-1,6-benzodioxocin-8-yl)prop-2-en-1-one
SMILESO=C(/C=C/c1ccc(F)cc1)c1ccc2c(c1)OCCCCO2
InChIInChI=1S/C19H17FO3/c20-16-7-3-14(4-8-16)5-9-17(21)15-6-10-18-19(13-15)23-12-2-1-11-22-18/h3-10,13H,1-2,11-12H2/b9-5+
InChIKeyQJLNWEQOQFYFAY-WEVVVXLNSA-N
XLogP4.27
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.34
LogP ≤ 54.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (E)-3-(4-fluorophenyl)-1-(2,3,4,5-tetrahydro-1,6-benzodioxocin-8-yl)prop-2-en-1-one with MolForge

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Related Compounds

(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-chlorophenyl)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)prop-2-en-1-one
CID 8831867
(E)-3-[4-(difluoromethoxy)phenyl]-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)prop-2-en-1-one
CID 8831884
(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-(1,3-benzodioxol-5-yl)-3-(3,4-difluorophenyl)prop-2-en-1-one
CID 27113225
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(2-fluorophenyl)prop-2-en-1-one
CID 5028469
(E)-1-(1,3-benzodioxol-5-yl)-3-(4-tert-butylphenyl)prop-2-en-1-one
CID 6157122
(Z)-1-(1,3-benzodioxol-5-yl)-3-(4-tert-butylphenyl)prop-2-en-1-one
CID 5345192
4-[(E)-3-(1,3-benzodioxol-5-yl)-3-oxoprop-1-enyl]benzonitrile
CID 5378026
(Z)-3-(4-fluorophenyl)-1-[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]prop-2-en-1-one
CID 92966641
(E)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-[4-(dimethylamino)-3-nitrophenyl]prop-2-en-1-one
CID 8685327
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(1-methylpyrazol-4-yl)prop-2-en-1-one
CID 4775934

Frequently Asked Questions

What is the IUPAC name of (E)-3-(4-fluorophenyl)-1-(2,3,4,5-tetrahydro-1,6-benzodioxocin-8-yl)prop-2-en-1-one?
The IUPAC name of (E)-3-(4-fluorophenyl)-1-(2,3,4,5-tetrahydro-1,6-benzodioxocin-8-yl)prop-2-en-1-one (CID 6248752) is (E)-3-(4-fluorophenyl)-1-(2,3,4,5-tetrahydro-1,6-benzodioxocin-8-yl)prop-2-en-1-one.
What is the SMILES notation for (E)-3-(4-fluorophenyl)-1-(2,3,4,5-tetrahydro-1,6-benzodioxocin-8-yl)prop-2-en-1-one?
The canonical SMILES for (E)-3-(4-fluorophenyl)-1-(2,3,4,5-tetrahydro-1,6-benzodioxocin-8-yl)prop-2-en-1-one is O=C(/C=C/c1ccc(F)cc1)c1ccc2c(c1)OCCCCO2.
What is the InChIKey of (E)-3-(4-fluorophenyl)-1-(2,3,4,5-tetrahydro-1,6-benzodioxocin-8-yl)prop-2-en-1-one?
The InChIKey is QJLNWEQOQFYFAY-WEVVVXLNSA-N. The full InChI is InChI=1S/C19H17FO3/c20-16-7-3-14(4-8-16)5-9-17(21)15-6-10-18-19(13-15)23-12-2-1-11-22-18/h3-10,13H,1-2,11-12H2/b9-5+.
What are the key properties of (E)-3-(4-fluorophenyl)-1-(2,3,4,5-tetrahydro-1,6-benzodioxocin-8-yl)prop-2-en-1-one?
(E)-3-(4-fluorophenyl)-1-(2,3,4,5-tetrahydro-1,6-benzodioxocin-8-yl)prop-2-en-1-one has a molecular weight of 312.34 g/mol, XLogP of 4.27, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(4-fluorophenyl)-1-(2,3,4,5-tetrahydro-1,6-benzodioxocin-8-yl)prop-2-en-1-one is sourced from PubChem (CID 6248752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).