(E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(3,4-dihydro-2H-quinolin-1-yl)prop-2-en-1-one

C20H19NO3 — CID 8852103

IUPAC(E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(3,4-dihydro-2H-quinolin-1-yl)prop-2-en-1-one
SMILESO=C(/C=C/c1ccc2c(c1)OCCO2)N1CCCc2ccccc21
InChIInChI=1S/C20H19NO3/c22-20(21-11-3-5-16-4-1-2-6-17(16)21)10-8-15-7-9-18-19(14-15)24-13-12-23-18/h1-2,4,6-10,14H,3,5,11-13H2/b10-8+
InChIKeyQRVVSAUGUKDBJO-CSKARUKUSA-N
MW321.38 g/mol
LogP3.45
Rot. Bonds2

About (E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(3,4-dihydro-2H-quinolin-1-yl)prop-2-en-1-one

(E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(3,4-dihydro-2H-quinolin-1-yl)prop-2-en-1-one (PubChem CID 8852103) has the molecular formula C20H19NO3 and a molecular weight of 321.38 g/mol. Its IUPAC name is (E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(3,4-dihydro-2H-quinolin-1-yl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(3,4-dihydro-2H-quinolin-1-yl)prop-2-en-1-one
PubChem CID8852103
Molecular FormulaC20H19NO3
Molecular Weight321.38 g/mol
Exact Mass321.14
IUPAC Name(E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(3,4-dihydro-2H-quinolin-1-yl)prop-2-en-1-one
SMILESO=C(/C=C/c1ccc2c(c1)OCCO2)N1CCCc2ccccc21
InChIInChI=1S/C20H19NO3/c22-20(21-11-3-5-16-4-1-2-6-17(16)21)10-8-15-7-9-18-19(14-15)24-13-12-23-18/h1-2,4,6-10,14H,3,5,11-13H2/b10-8+
InChIKeyQRVVSAUGUKDBJO-CSKARUKUSA-N
XLogP3.45
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.38
LogP ≤ 53.45
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

[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl] 3-(1,3-benzodioxol-5-yl)prop-2-enoate
CID 3875644
3-(3,4-diethoxyphenyl)-1-(3,4-dihydro-2H-quinolin-1-yl)prop-2-en-1-one
CID 1178477
(Z)-3-(3-amino-4-ethoxyphenyl)-1-(3,4-dihydro-2H-quinolin-1-yl)prop-2-en-1-one
CID 94760311
[(2S)-1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl] (E)-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)prop-2-enoate
CID 7724588
(E)-1-(2,3-dihydroindol-1-yl)-3-phenylprop-2-en-1-one
CID 708145
[2-oxo-2-(2-oxopyrrolidin-1-yl)ethyl] (E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoate
CID 7623150
3-(3-bromophenyl)-1-(2,3-dihydroindol-1-yl)prop-2-en-1-one
CID 5139349
3-(1,3-benzodioxol-5-yl)-1-(3,4-dihydro-1H-isoquinolin-2-yl)prop-2-en-1-one
CID 883195
(E)-1-(3,4-dihydro-2H-quinolin-1-yl)-3-(2-nitrophenyl)prop-2-en-1-one
CID 891210
1-[4-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoyl]piperazin-1-yl]-3,3,3-trifluoropropan-1-one
CID 103599155
[1-(1,3-benzodioxol-5-yl)cyclopropyl]-(3,4-dihydro-2H-quinolin-1-yl)methanone
CID 113198898
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(3,4-dihydro-2H-quinoline-1-carbonyl)cyclopropane-1-carboxamide
CID 109141468

Frequently Asked Questions

What is the IUPAC name of (E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(3,4-dihydro-2H-quinolin-1-yl)prop-2-en-1-one?
The IUPAC name of (E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(3,4-dihydro-2H-quinolin-1-yl)prop-2-en-1-one (CID 8852103) is (E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(3,4-dihydro-2H-quinolin-1-yl)prop-2-en-1-one.
What is the SMILES notation for (E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(3,4-dihydro-2H-quinolin-1-yl)prop-2-en-1-one?
The canonical SMILES for (E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(3,4-dihydro-2H-quinolin-1-yl)prop-2-en-1-one is O=C(/C=C/c1ccc2c(c1)OCCO2)N1CCCc2ccccc21.
What is the InChIKey of (E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(3,4-dihydro-2H-quinolin-1-yl)prop-2-en-1-one?
The InChIKey is QRVVSAUGUKDBJO-CSKARUKUSA-N. The full InChI is InChI=1S/C20H19NO3/c22-20(21-11-3-5-16-4-1-2-6-17(16)21)10-8-15-7-9-18-19(14-15)24-13-12-23-18/h1-2,4,6-10,14H,3,5,11-13H2/b10-8+.
What are the key properties of (E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(3,4-dihydro-2H-quinolin-1-yl)prop-2-en-1-one?
(E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(3,4-dihydro-2H-quinolin-1-yl)prop-2-en-1-one has a molecular weight of 321.38 g/mol, XLogP of 3.45, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(3,4-dihydro-2H-quinolin-1-yl)prop-2-en-1-one is sourced from PubChem (CID 8852103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).