(E)-3-(1,3-benzodioxol-5-yl)-1-[2-(4-fluorophenyl)morpholin-4-yl]prop-2-en-1-one

C20H18FNO4 — CID 134044150

IUPAC(E)-3-(1,3-benzodioxol-5-yl)-1-[2-(4-fluorophenyl)morpholin-4-yl]prop-2-en-1-one
SMILESO=C(/C=C/c1ccc2c(c1)OCO2)N1CCOC(c2ccc(F)cc2)C1
InChIInChI=1S/C20H18FNO4/c21-16-5-3-15(4-6-16)19-12-22(9-10-24-19)20(23)8-2-14-1-7-17-18(11-14)26-13-25-17/h1-8,11,19H,9-10,12-13H2/b8-2+
InChIKeyUFBBVMXFJLWIOU-KRXBUXKQSA-N
MW355.37 g/mol
LogP3.17
Rot. Bonds3

About (E)-3-(1,3-benzodioxol-5-yl)-1-[2-(4-fluorophenyl)morpholin-4-yl]prop-2-en-1-one

(E)-3-(1,3-benzodioxol-5-yl)-1-[2-(4-fluorophenyl)morpholin-4-yl]prop-2-en-1-one (PubChem CID 134044150) has the molecular formula C20H18FNO4 and a molecular weight of 355.37 g/mol. Its IUPAC name is (E)-3-(1,3-benzodioxol-5-yl)-1-[2-(4-fluorophenyl)morpholin-4-yl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(1,3-benzodioxol-5-yl)-1-[2-(4-fluorophenyl)morpholin-4-yl]prop-2-en-1-one
PubChem CID134044150
Molecular FormulaC20H18FNO4
Molecular Weight355.37 g/mol
Exact Mass355.12
IUPAC Name(E)-3-(1,3-benzodioxol-5-yl)-1-[2-(4-fluorophenyl)morpholin-4-yl]prop-2-en-1-one
SMILESO=C(/C=C/c1ccc2c(c1)OCO2)N1CCOC(c2ccc(F)cc2)C1
InChIInChI=1S/C20H18FNO4/c21-16-5-3-15(4-6-16)19-12-22(9-10-24-19)20(23)8-2-14-1-7-17-18(11-14)26-13-25-17/h1-8,11,19H,9-10,12-13H2/b8-2+
InChIKeyUFBBVMXFJLWIOU-KRXBUXKQSA-N
XLogP3.17
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.37
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[4-[(E)-3-[2-(4-fluorophenyl)morpholin-4-yl]-3-oxoprop-1-enyl]phenyl]acetamide
CID 134044371
1-[2-(4-fluorophenyl)morpholin-4-yl]but-2-en-1-one
CID 112727083
(E)-3-(1,3-benzodioxol-5-yl)-1-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]prop-2-en-1-one
CID 171346732
(E)-3-(1,3-benzodioxol-5-yl)-1-(4-hydroxy-3-methylpiperidin-1-yl)prop-2-en-1-one
CID 114679815
(E)-1-(azepan-1-yl)-3-(1,3-benzodioxol-5-yl)prop-2-en-1-one
CID 6176841
(E)-1-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-(1,3-benzodioxol-5-yl)prop-2-en-1-one
CID 9296193
(E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[4-(4-fluorophenyl)piperazin-1-yl]prop-2-en-1-one
CID 6258069
(E)-1-[(3R)-3-aminopiperidin-1-yl]-3-(1,3-benzodioxol-5-yl)prop-2-en-1-one
CID 102978534
(E)-1-[3-(1,3-benzodioxol-5-yl)pyrrolidin-1-yl]-3-(4-methylsulfanylphenyl)prop-2-en-1-one
CID 117055160
2-[4-[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]piperazin-1-ium-1-yl]-N-(4-fluorophenyl)acetamide
CID 9021912
(E)-3-(1,3-benzodioxol-5-yl)-1-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]prop-2-en-1-one
CID 31793807
(2E,4E)-5-(1,3-benzodioxol-5-yl)-1-[4-(4-fluorophenyl)piperazin-1-yl]penta-2,4-dien-1-one
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Frequently Asked Questions

What is the IUPAC name of (E)-3-(1,3-benzodioxol-5-yl)-1-[2-(4-fluorophenyl)morpholin-4-yl]prop-2-en-1-one?
The IUPAC name of (E)-3-(1,3-benzodioxol-5-yl)-1-[2-(4-fluorophenyl)morpholin-4-yl]prop-2-en-1-one (CID 134044150) is (E)-3-(1,3-benzodioxol-5-yl)-1-[2-(4-fluorophenyl)morpholin-4-yl]prop-2-en-1-one.
What is the SMILES notation for (E)-3-(1,3-benzodioxol-5-yl)-1-[2-(4-fluorophenyl)morpholin-4-yl]prop-2-en-1-one?
The canonical SMILES for (E)-3-(1,3-benzodioxol-5-yl)-1-[2-(4-fluorophenyl)morpholin-4-yl]prop-2-en-1-one is O=C(/C=C/c1ccc2c(c1)OCO2)N1CCOC(c2ccc(F)cc2)C1.
What is the InChIKey of (E)-3-(1,3-benzodioxol-5-yl)-1-[2-(4-fluorophenyl)morpholin-4-yl]prop-2-en-1-one?
The InChIKey is UFBBVMXFJLWIOU-KRXBUXKQSA-N. The full InChI is InChI=1S/C20H18FNO4/c21-16-5-3-15(4-6-16)19-12-22(9-10-24-19)20(23)8-2-14-1-7-17-18(11-14)26-13-25-17/h1-8,11,19H,9-10,12-13H2/b8-2+.
What are the key properties of (E)-3-(1,3-benzodioxol-5-yl)-1-[2-(4-fluorophenyl)morpholin-4-yl]prop-2-en-1-one?
(E)-3-(1,3-benzodioxol-5-yl)-1-[2-(4-fluorophenyl)morpholin-4-yl]prop-2-en-1-one has a molecular weight of 355.37 g/mol, XLogP of 3.17, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(1,3-benzodioxol-5-yl)-1-[2-(4-fluorophenyl)morpholin-4-yl]prop-2-en-1-one is sourced from PubChem (CID 134044150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).