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

C17H19NO4 — CID 11956725

IUPAC(2E,4E)-5-(1,3-benzodioxol-5-yl)-4-methyl-1-morpholin-4-ylpenta-2,4-dien-1-one
SMILESCC(/C=C/C(=O)N1CCOCC1)=C\c1ccc2c(c1)OCO2
InChIInChI=1S/C17H19NO4/c1-13(2-5-17(19)18-6-8-20-9-7-18)10-14-3-4-15-16(11-14)22-12-21-15/h2-5,10-11H,6-9,12H2,1H3/b5-2+,13-10+
InChIKeyXSDNCVHJXVHUBO-KOCYTZDNSA-N
MW301.34 g/mol
LogP2.23
Rot. Bonds3

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

(2E,4E)-5-(1,3-benzodioxol-5-yl)-4-methyl-1-morpholin-4-ylpenta-2,4-dien-1-one (PubChem CID 11956725) has the molecular formula C17H19NO4 and a molecular weight of 301.34 g/mol. Its IUPAC name is (2E,4E)-5-(1,3-benzodioxol-5-yl)-4-methyl-1-morpholin-4-ylpenta-2,4-dien-1-one.

Molecular Properties

Compound Name(2E,4E)-5-(1,3-benzodioxol-5-yl)-4-methyl-1-morpholin-4-ylpenta-2,4-dien-1-one
PubChem CID11956725
Molecular FormulaC17H19NO4
Molecular Weight301.34 g/mol
Exact Mass301.13
IUPAC Name(2E,4E)-5-(1,3-benzodioxol-5-yl)-4-methyl-1-morpholin-4-ylpenta-2,4-dien-1-one
SMILESCC(/C=C/C(=O)N1CCOCC1)=C\c1ccc2c(c1)OCO2
InChIInChI=1S/C17H19NO4/c1-13(2-5-17(19)18-6-8-20-9-7-18)10-14-3-4-15-16(11-14)22-12-21-15/h2-5,10-11H,6-9,12H2,1H3/b5-2+,13-10+
InChIKeyXSDNCVHJXVHUBO-KOCYTZDNSA-N
XLogP2.23
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.34
LogP ≤ 52.23
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'}

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Related Compounds

(2E,4E)-5-(1,3-benzodioxol-5-yl)-N,N-diethyl-4-methylpenta-2,4-dienamide;(2E,4E)-5-(1,3-benzodioxol-5-yl)-4-methyl-1-piperidin-1-ylpenta-2,4-dien-1-one;(2E,4E)-5-(1,3-benzodioxol-5-yl)-4-methyl-1-pyrrolidin-1-ylpenta-2,4-dien-1-one
CID 87895182
(2E)-5-(1,3-benzodioxol-5-yl)-4-methylpenta-2,4-dienoic acid
CID 173186075
(E)-1-(azepan-1-yl)-3-(1,3-benzodioxol-5-yl)prop-2-en-1-one
CID 6176841
(2Z,4E)-5-(1,3-benzodioxol-5-yl)-1-pyrrolidin-1-ylpenta-2,4-dien-1-one
CID 11471237
(E)-3-(1,3-benzodioxol-5-yl)-2-methylprop-2-enal;ethane
CID 143300593
(2Z,4Z)-5-(1,3-benzodioxol-5-yl)-1-piperidin-1-ylpenta-2,4-dien-1-one;(2Z,4E)-5-(1,3-benzodioxol-5-yl)-1-piperidin-1-ylpenta-2,4-dien-1-one;(2E,4Z)-5-(1,3-benzodioxol-5-yl)-1-piperidin-1-ylpenta-2,4-dien-1-one;(2E,4E)-5-(1,3-benzodioxol-5-yl)-1-piperidin-1-ylpenta-2,4-dien-1-one
CID 163759026
(2E,4E,6E)-7-(1,3-benzodioxol-5-yl)-1-piperidin-1-ylhepta-2,4,6-trien-1-one
CID 10244953
ethyl 4-[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]piperazine-1-carboxylate
CID 881665
(E,4E)-4-(1,3-benzodioxol-5-ylmethylidene)-1-(4-hydroxypiperidin-1-yl)oct-2-en-1-one
CID 44565530
(Z)-4-(1,3-benzodioxol-5-yl)but-3-en-2-one
CID 5385558
(2E,3E)-2,3-bis(1,3-benzodioxol-5-ylmethylidene)butanedioic acid
CID 11090237
3-(4-hydroxy-3-methylphenyl)-1-morpholin-4-ylprop-2-en-1-one
CID 90998248

Frequently Asked Questions

What is the IUPAC name of (2E,4E)-5-(1,3-benzodioxol-5-yl)-4-methyl-1-morpholin-4-ylpenta-2,4-dien-1-one?
The IUPAC name of (2E,4E)-5-(1,3-benzodioxol-5-yl)-4-methyl-1-morpholin-4-ylpenta-2,4-dien-1-one (CID 11956725) is (2E,4E)-5-(1,3-benzodioxol-5-yl)-4-methyl-1-morpholin-4-ylpenta-2,4-dien-1-one.
What is the SMILES notation for (2E,4E)-5-(1,3-benzodioxol-5-yl)-4-methyl-1-morpholin-4-ylpenta-2,4-dien-1-one?
The canonical SMILES for (2E,4E)-5-(1,3-benzodioxol-5-yl)-4-methyl-1-morpholin-4-ylpenta-2,4-dien-1-one is CC(/C=C/C(=O)N1CCOCC1)=C\c1ccc2c(c1)OCO2.
What is the InChIKey of (2E,4E)-5-(1,3-benzodioxol-5-yl)-4-methyl-1-morpholin-4-ylpenta-2,4-dien-1-one?
The InChIKey is XSDNCVHJXVHUBO-KOCYTZDNSA-N. The full InChI is InChI=1S/C17H19NO4/c1-13(2-5-17(19)18-6-8-20-9-7-18)10-14-3-4-15-16(11-14)22-12-21-15/h2-5,10-11H,6-9,12H2,1H3/b5-2+,13-10+.
What are the key properties of (2E,4E)-5-(1,3-benzodioxol-5-yl)-4-methyl-1-morpholin-4-ylpenta-2,4-dien-1-one?
(2E,4E)-5-(1,3-benzodioxol-5-yl)-4-methyl-1-morpholin-4-ylpenta-2,4-dien-1-one has a molecular weight of 301.34 g/mol, XLogP of 2.23, 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)-4-methyl-1-morpholin-4-ylpenta-2,4-dien-1-one is sourced from PubChem (CID 11956725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).