(2E,4E)-5-(1,3-benzodioxol-5-yl)-1-morpholin-4-ylpenta-2,4-dien-1-one

C16H17NO4 — CID 6445256

IUPAC(2E,4E)-5-(1,3-benzodioxol-5-yl)-1-morpholin-4-ylpenta-2,4-dien-1-one
SMILESO=C(/C=C/C=C/c1ccc2c(c1)OCO2)N1CCOCC1
InChIInChI=1S/C16H17NO4/c18-16(17-7-9-19-10-8-17)4-2-1-3-13-5-6-14-15(11-13)21-12-20-14/h1-6,11H,7-10,12H2/b3-1+,4-2+
InChIKeyBVFLEPVRTQXJQL-ZPUQHVIOSA-N
MW287.32 g/mol
LogP1.84
Rot. Bonds3

About (2E,4E)-5-(1,3-benzodioxol-5-yl)-1-morpholin-4-ylpenta-2,4-dien-1-one

(2E,4E)-5-(1,3-benzodioxol-5-yl)-1-morpholin-4-ylpenta-2,4-dien-1-one (PubChem CID 6445256) has the molecular formula C16H17NO4 and a molecular weight of 287.32 g/mol. Its IUPAC name is (2E,4E)-5-(1,3-benzodioxol-5-yl)-1-morpholin-4-ylpenta-2,4-dien-1-one.

Molecular Properties

Compound Name(2E,4E)-5-(1,3-benzodioxol-5-yl)-1-morpholin-4-ylpenta-2,4-dien-1-one
PubChem CID6445256
Molecular FormulaC16H17NO4
Molecular Weight287.32 g/mol
Exact Mass287.12
IUPAC Name(2E,4E)-5-(1,3-benzodioxol-5-yl)-1-morpholin-4-ylpenta-2,4-dien-1-one
SMILESO=C(/C=C/C=C/c1ccc2c(c1)OCO2)N1CCOCC1
InChIInChI=1S/C16H17NO4/c18-16(17-7-9-19-10-8-17)4-2-1-3-13-5-6-14-15(11-13)21-12-20-14/h1-6,11H,7-10,12H2/b3-1+,4-2+
InChIKeyBVFLEPVRTQXJQL-ZPUQHVIOSA-N
XLogP1.84
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.32
LogP ≤ 51.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (2E,4E)-5-(1,3-benzodioxol-5-yl)-1-morpholin-4-ylpenta-2,4-dien-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2E,4E)-5-(1,3-benzodioxol-5-yl)-1-morpholin-4-ylpenta-2,4-dien-1-one?
The IUPAC name of (2E,4E)-5-(1,3-benzodioxol-5-yl)-1-morpholin-4-ylpenta-2,4-dien-1-one (CID 6445256) is (2E,4E)-5-(1,3-benzodioxol-5-yl)-1-morpholin-4-ylpenta-2,4-dien-1-one.
What is the SMILES notation for (2E,4E)-5-(1,3-benzodioxol-5-yl)-1-morpholin-4-ylpenta-2,4-dien-1-one?
The canonical SMILES for (2E,4E)-5-(1,3-benzodioxol-5-yl)-1-morpholin-4-ylpenta-2,4-dien-1-one is O=C(/C=C/C=C/c1ccc2c(c1)OCO2)N1CCOCC1.
What is the InChIKey of (2E,4E)-5-(1,3-benzodioxol-5-yl)-1-morpholin-4-ylpenta-2,4-dien-1-one?
The InChIKey is BVFLEPVRTQXJQL-ZPUQHVIOSA-N. The full InChI is InChI=1S/C16H17NO4/c18-16(17-7-9-19-10-8-17)4-2-1-3-13-5-6-14-15(11-13)21-12-20-14/h1-6,11H,7-10,12H2/b3-1+,4-2+.
What are the key properties of (2E,4E)-5-(1,3-benzodioxol-5-yl)-1-morpholin-4-ylpenta-2,4-dien-1-one?
(2E,4E)-5-(1,3-benzodioxol-5-yl)-1-morpholin-4-ylpenta-2,4-dien-1-one has a molecular weight of 287.32 g/mol, XLogP of 1.84, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4E)-5-(1,3-benzodioxol-5-yl)-1-morpholin-4-ylpenta-2,4-dien-1-one is sourced from PubChem (CID 6445256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).