(E)-1-(2,3,4,5,6,7-hexahydro-1,8-benzodioxecin-10-yl)-3-phenylprop-2-en-1-one

C21H22O3 — CID 6025416

IUPAC(E)-1-(2,3,4,5,6,7-hexahydro-1,8-benzodioxecin-10-yl)-3-phenylprop-2-en-1-one
SMILESO=C(/C=C/c1ccccc1)c1ccc2c(c1)OCCCCCCO2
InChIInChI=1S/C21H22O3/c22-19(12-10-17-8-4-3-5-9-17)18-11-13-20-21(16-18)24-15-7-2-1-6-14-23-20/h3-5,8-13,16H,1-2,6-7,14-15H2/b12-10+
InChIKeyWATAUTGYSUBQJL-ZRDIBKRKSA-N
MW322.40 g/mol
LogP4.91
Rot. Bonds3

About (E)-1-(2,3,4,5,6,7-hexahydro-1,8-benzodioxecin-10-yl)-3-phenylprop-2-en-1-one

(E)-1-(2,3,4,5,6,7-hexahydro-1,8-benzodioxecin-10-yl)-3-phenylprop-2-en-1-one (PubChem CID 6025416) has the molecular formula C21H22O3 and a molecular weight of 322.40 g/mol. Its IUPAC name is (E)-1-(2,3,4,5,6,7-hexahydro-1,8-benzodioxecin-10-yl)-3-phenylprop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(2,3,4,5,6,7-hexahydro-1,8-benzodioxecin-10-yl)-3-phenylprop-2-en-1-one
PubChem CID6025416
Molecular FormulaC21H22O3
Molecular Weight322.40 g/mol
Exact Mass322.16
IUPAC Name(E)-1-(2,3,4,5,6,7-hexahydro-1,8-benzodioxecin-10-yl)-3-phenylprop-2-en-1-one
SMILESO=C(/C=C/c1ccccc1)c1ccc2c(c1)OCCCCCCO2
InChIInChI=1S/C21H22O3/c22-19(12-10-17-8-4-3-5-9-17)18-11-13-20-21(16-18)24-15-7-2-1-6-14-23-20/h3-5,8-13,16H,1-2,6-7,14-15H2/b12-10+
InChIKeyWATAUTGYSUBQJL-ZRDIBKRKSA-N
XLogP4.91
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.40
LogP ≤ 54.91
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-(4-fluorophenyl)-1-(2,3,4,5-tetrahydro-1,6-benzodioxocin-8-yl)prop-2-en-1-one
CID 6248752
(E)-3-(4-chlorophenyl)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)prop-2-en-1-one
CID 8831867
3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(4-phenylphenyl)prop-2-en-1-one
CID 4552324
(E)-3-[4-(difluoromethoxy)phenyl]-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)prop-2-en-1-one
CID 8831884
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(2-fluorophenyl)prop-2-en-1-one
CID 5028469
(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-phenoxyphenyl)prop-2-en-1-one
CID 7947642
(E)-3-anthracen-9-yl-1-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-en-1-one
CID 6062819
6-[4-[(Z)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-oxoprop-1-enyl]phenoxy]hexyl-triphenylphosphanium bromide
CID 146077793
(E)-3-phenyl-1-[4-[(E)-3-phenylprop-2-enoyl]phenyl]prop-2-en-1-one
CID 5369391
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(1-methylpyrazol-4-yl)prop-2-en-1-one
CID 4775934
1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-3-phenylprop-2-en-1-one
CID 5150631

Frequently Asked Questions

What is the IUPAC name of (E)-1-(2,3,4,5,6,7-hexahydro-1,8-benzodioxecin-10-yl)-3-phenylprop-2-en-1-one?
The IUPAC name of (E)-1-(2,3,4,5,6,7-hexahydro-1,8-benzodioxecin-10-yl)-3-phenylprop-2-en-1-one (CID 6025416) is (E)-1-(2,3,4,5,6,7-hexahydro-1,8-benzodioxecin-10-yl)-3-phenylprop-2-en-1-one.
What is the SMILES notation for (E)-1-(2,3,4,5,6,7-hexahydro-1,8-benzodioxecin-10-yl)-3-phenylprop-2-en-1-one?
The canonical SMILES for (E)-1-(2,3,4,5,6,7-hexahydro-1,8-benzodioxecin-10-yl)-3-phenylprop-2-en-1-one is O=C(/C=C/c1ccccc1)c1ccc2c(c1)OCCCCCCO2.
What is the InChIKey of (E)-1-(2,3,4,5,6,7-hexahydro-1,8-benzodioxecin-10-yl)-3-phenylprop-2-en-1-one?
The InChIKey is WATAUTGYSUBQJL-ZRDIBKRKSA-N. The full InChI is InChI=1S/C21H22O3/c22-19(12-10-17-8-4-3-5-9-17)18-11-13-20-21(16-18)24-15-7-2-1-6-14-23-20/h3-5,8-13,16H,1-2,6-7,14-15H2/b12-10+.
What are the key properties of (E)-1-(2,3,4,5,6,7-hexahydro-1,8-benzodioxecin-10-yl)-3-phenylprop-2-en-1-one?
(E)-1-(2,3,4,5,6,7-hexahydro-1,8-benzodioxecin-10-yl)-3-phenylprop-2-en-1-one has a molecular weight of 322.40 g/mol, XLogP of 4.91, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(2,3,4,5,6,7-hexahydro-1,8-benzodioxecin-10-yl)-3-phenylprop-2-en-1-one is sourced from PubChem (CID 6025416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).