3-phenylprop-2-ynyl (E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoate

C20H16O4 — CID 75363601

IUPAC3-phenylprop-2-ynyl (E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoate
SMILESO=C(/C=C/c1ccc2c(c1)OCCO2)OCC#Cc1ccccc1
InChIInChI=1S/C20H16O4/c21-20(24-12-4-7-16-5-2-1-3-6-16)11-9-17-8-10-18-19(15-17)23-14-13-22-18/h1-3,5-6,8-11,15H,12-14H2/b11-9+
InChIKeyVATMTUXQOPZHAX-PKNBQFBNSA-N
MW320.34 g/mol
LogP3.07
Rot. Bonds3

About 3-phenylprop-2-ynyl (E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoate

3-phenylprop-2-ynyl (E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoate (PubChem CID 75363601) has the molecular formula C20H16O4 and a molecular weight of 320.34 g/mol. Its IUPAC name is 3-phenylprop-2-ynyl (E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoate.

Molecular Properties

Compound Name3-phenylprop-2-ynyl (E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoate
PubChem CID75363601
Molecular FormulaC20H16O4
Molecular Weight320.34 g/mol
Exact Mass320.10
IUPAC Name3-phenylprop-2-ynyl (E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoate
SMILESO=C(/C=C/c1ccc2c(c1)OCCO2)OCC#Cc1ccccc1
InChIInChI=1S/C20H16O4/c21-20(24-12-4-7-16-5-2-1-3-6-16)11-9-17-8-10-18-19(15-17)23-14-13-22-18/h1-3,5-6,8-11,15H,12-14H2/b11-9+
InChIKeyVATMTUXQOPZHAX-PKNBQFBNSA-N
XLogP3.07
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.34
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-phenylprop-2-ynyl (E)-3-(3-chlorophenyl)prop-2-enoate
CID 52666175
(3-phenyl-1,2-oxazol-5-yl)methyl (E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoate
CID 55475691
benzyl 3-(1,3-benzodioxol-5-yl)prop-2-enoate
CID 5136102
[2-[N-(cyanomethyl)anilino]-2-oxoethyl] (E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoate
CID 7621536
[2-(2-fluorophenyl)-2-oxoethyl] (E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoate
CID 7623897
[2-oxo-2-(phenylcarbamoylamino)ethyl] (E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoate
CID 8943745
[2-[benzyl(ethyl)amino]-2-oxoethyl] (E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoate
CID 7623836
(3-fluorophenyl)methyl (E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoate
CID 7622453
(E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoic acid;hydrochloride
CID 175105253
3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enamide
CID 169481919
(2-oxo-2-piperidin-1-ylethyl) (E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoate
CID 7623889
[2-oxo-2-[[(2S)-2-phenylpropyl]amino]ethyl] (E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoate
CID 7622748

Frequently Asked Questions

What is the IUPAC name of 3-phenylprop-2-ynyl (E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoate?
The IUPAC name of 3-phenylprop-2-ynyl (E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoate (CID 75363601) is 3-phenylprop-2-ynyl (E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoate.
What is the SMILES notation for 3-phenylprop-2-ynyl (E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoate?
The canonical SMILES for 3-phenylprop-2-ynyl (E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoate is O=C(/C=C/c1ccc2c(c1)OCCO2)OCC#Cc1ccccc1.
What is the InChIKey of 3-phenylprop-2-ynyl (E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoate?
The InChIKey is VATMTUXQOPZHAX-PKNBQFBNSA-N. The full InChI is InChI=1S/C20H16O4/c21-20(24-12-4-7-16-5-2-1-3-6-16)11-9-17-8-10-18-19(15-17)23-14-13-22-18/h1-3,5-6,8-11,15H,12-14H2/b11-9+.
What are the key properties of 3-phenylprop-2-ynyl (E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoate?
3-phenylprop-2-ynyl (E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoate has a molecular weight of 320.34 g/mol, XLogP of 3.07, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenylprop-2-ynyl (E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoate is sourced from PubChem (CID 75363601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).