(5E)-3-[2-(1,3-benzodioxol-5-yl)ethyl]-5-[(E)-3-phenylprop-2-enylidene]-1,3-oxazolidin-2-one

C21H19NO4 — CID 168866644

IUPAC(5E)-3-[2-(1,3-benzodioxol-5-yl)ethyl]-5-[(E)-3-phenylprop-2-enylidene]-1,3-oxazolidin-2-one
SMILESO=C1O/C(=C/C=C/c2ccccc2)CN1CCc1ccc2c(c1)OCO2
InChIInChI=1S/C21H19NO4/c23-21-22(12-11-17-9-10-19-20(13-17)25-15-24-19)14-18(26-21)8-4-7-16-5-2-1-3-6-16/h1-10,13H,11-12,14-15H2/b7-4+,18-8+
InChIKeyIGKAZUHPMVGOJS-FLGOTCTISA-N
MW349.39 g/mol
LogP4.01
Rot. Bonds5

About (5E)-3-[2-(1,3-benzodioxol-5-yl)ethyl]-5-[(E)-3-phenylprop-2-enylidene]-1,3-oxazolidin-2-one

(5E)-3-[2-(1,3-benzodioxol-5-yl)ethyl]-5-[(E)-3-phenylprop-2-enylidene]-1,3-oxazolidin-2-one (PubChem CID 168866644) has the molecular formula C21H19NO4 and a molecular weight of 349.39 g/mol. Its IUPAC name is (5E)-3-[2-(1,3-benzodioxol-5-yl)ethyl]-5-[(E)-3-phenylprop-2-enylidene]-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name(5E)-3-[2-(1,3-benzodioxol-5-yl)ethyl]-5-[(E)-3-phenylprop-2-enylidene]-1,3-oxazolidin-2-one
PubChem CID168866644
Molecular FormulaC21H19NO4
Molecular Weight349.39 g/mol
Exact Mass349.13
IUPAC Name(5E)-3-[2-(1,3-benzodioxol-5-yl)ethyl]-5-[(E)-3-phenylprop-2-enylidene]-1,3-oxazolidin-2-one
SMILESO=C1O/C(=C/C=C/c2ccccc2)CN1CCc1ccc2c(c1)OCO2
InChIInChI=1S/C21H19NO4/c23-21-22(12-11-17-9-10-19-20(13-17)25-15-24-19)14-18(26-21)8-4-7-16-5-2-1-3-6-16/h1-10,13H,11-12,14-15H2/b7-4+,18-8+
InChIKeyIGKAZUHPMVGOJS-FLGOTCTISA-N
XLogP4.01
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.39
LogP ≤ 54.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(5E)-3-[2-(1,3-benzodioxol-5-yl)ethyl]-5-cinnamylidene-1,3-oxazolidin-2-one
CID 175532793
1,3-benzodioxol-5-ylmethyl-[(E)-3-phenylprop-2-enyl]azanium
CID 7248452
N-[2-(1,3-benzodioxol-5-yl)ethyl]-N-methyl-3-phenylprop-2-enamide
CID 69227483
(3R)-1-[2-(1,3-benzodioxol-5-yl)ethyl]-5-oxopyrrolidine-3-carboxylic acid
CID 94032947
1,4-bis[2-(1,3-benzodioxol-5-yl)ethyl]piperazine
CID 137450994
1-[2-(1,3-benzodioxol-5-yl)ethyl]pyrrole-2-carbaldehyde
CID 83649262
4-amino-1-[2-(1,3-benzodioxol-5-yl)ethyl]pyrrolidin-2-one
CID 82159571
1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]imidazolidine-2,4-dione
CID 79777063
5-(2-chloroethyl)-1,3-benzodioxole
CID 15815969
[1-[2-(1,3-benzodioxol-5-yl)ethyl]-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride
CID 168676468
(Z)-N-(1,3-benzodioxol-5-ylmethyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-4-phenylbut-3-en-1-amine
CID 127037059
1-[2-(1,3-benzodioxol-5-yl)ethyl]piperidine
CID 12816916

Frequently Asked Questions

What is the IUPAC name of (5E)-3-[2-(1,3-benzodioxol-5-yl)ethyl]-5-[(E)-3-phenylprop-2-enylidene]-1,3-oxazolidin-2-one?
The IUPAC name of (5E)-3-[2-(1,3-benzodioxol-5-yl)ethyl]-5-[(E)-3-phenylprop-2-enylidene]-1,3-oxazolidin-2-one (CID 168866644) is (5E)-3-[2-(1,3-benzodioxol-5-yl)ethyl]-5-[(E)-3-phenylprop-2-enylidene]-1,3-oxazolidin-2-one.
What is the SMILES notation for (5E)-3-[2-(1,3-benzodioxol-5-yl)ethyl]-5-[(E)-3-phenylprop-2-enylidene]-1,3-oxazolidin-2-one?
The canonical SMILES for (5E)-3-[2-(1,3-benzodioxol-5-yl)ethyl]-5-[(E)-3-phenylprop-2-enylidene]-1,3-oxazolidin-2-one is O=C1O/C(=C/C=C/c2ccccc2)CN1CCc1ccc2c(c1)OCO2.
What is the InChIKey of (5E)-3-[2-(1,3-benzodioxol-5-yl)ethyl]-5-[(E)-3-phenylprop-2-enylidene]-1,3-oxazolidin-2-one?
The InChIKey is IGKAZUHPMVGOJS-FLGOTCTISA-N. The full InChI is InChI=1S/C21H19NO4/c23-21-22(12-11-17-9-10-19-20(13-17)25-15-24-19)14-18(26-21)8-4-7-16-5-2-1-3-6-16/h1-10,13H,11-12,14-15H2/b7-4+,18-8+.
What are the key properties of (5E)-3-[2-(1,3-benzodioxol-5-yl)ethyl]-5-[(E)-3-phenylprop-2-enylidene]-1,3-oxazolidin-2-one?
(5E)-3-[2-(1,3-benzodioxol-5-yl)ethyl]-5-[(E)-3-phenylprop-2-enylidene]-1,3-oxazolidin-2-one has a molecular weight of 349.39 g/mol, XLogP of 4.01, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-3-[2-(1,3-benzodioxol-5-yl)ethyl]-5-[(E)-3-phenylprop-2-enylidene]-1,3-oxazolidin-2-one is sourced from PubChem (CID 168866644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).