2-[[4-[2-(1H-imidazol-2-yl)-2-oxoethoxy]phenyl]methylidene]-1-morpholin-4-ylbutane-1,3-dione

C20H21N3O5 — CID 151612755

IUPAC2-[[4-[2-(1H-imidazol-2-yl)-2-oxoethoxy]phenyl]methylidene]-1-morpholin-4-ylbutane-1,3-dione
SMILESCC(=O)C(=Cc1ccc(OCC(=O)c2ncc[nH]2)cc1)C(=O)N1CCOCC1
InChIInChI=1S/C20H21N3O5/c1-14(24)17(20(26)23-8-10-27-11-9-23)12-15-2-4-16(5-3-15)28-13-18(25)19-21-6-7-22-19/h2-7,12H,8-11,13H2,1H3,(H,21,22)
InChIKeyQMVWUJUPTHNCNU-UHFFFAOYSA-N
MW383.40 g/mol
LogP1.50
Rot. Bonds7

About 2-[[4-[2-(1H-imidazol-2-yl)-2-oxoethoxy]phenyl]methylidene]-1-morpholin-4-ylbutane-1,3-dione

2-[[4-[2-(1H-imidazol-2-yl)-2-oxoethoxy]phenyl]methylidene]-1-morpholin-4-ylbutane-1,3-dione (PubChem CID 151612755) has the molecular formula C20H21N3O5 and a molecular weight of 383.40 g/mol. Its IUPAC name is 2-[[4-[2-(1H-imidazol-2-yl)-2-oxoethoxy]phenyl]methylidene]-1-morpholin-4-ylbutane-1,3-dione.

Molecular Properties

Compound Name2-[[4-[2-(1H-imidazol-2-yl)-2-oxoethoxy]phenyl]methylidene]-1-morpholin-4-ylbutane-1,3-dione
PubChem CID151612755
Molecular FormulaC20H21N3O5
Molecular Weight383.40 g/mol
Exact Mass383.15
IUPAC Name2-[[4-[2-(1H-imidazol-2-yl)-2-oxoethoxy]phenyl]methylidene]-1-morpholin-4-ylbutane-1,3-dione
SMILESCC(=O)C(=Cc1ccc(OCC(=O)c2ncc[nH]2)cc1)C(=O)N1CCOCC1
InChIInChI=1S/C20H21N3O5/c1-14(24)17(20(26)23-8-10-27-11-9-23)12-15-2-4-16(5-3-15)28-13-18(25)19-21-6-7-22-19/h2-7,12H,8-11,13H2,1H3,(H,21,22)
InChIKeyQMVWUJUPTHNCNU-UHFFFAOYSA-N
XLogP1.50
TPSA101.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.40
LogP ≤ 51.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Related Compounds

[4-[(E)-2-(morpholine-4-carbonyl)-3-oxobut-1-enyl]phenyl] imidazole-1-carboxylate
CID 86268395
1-[4-[2-(4-iodophenoxy)acetyl]piperazin-1-yl]-2-morpholin-4-ylethane-1,2-dione
CID 55452209
2-(4-methylphenoxy)-1-morpholin-4-ylethanone
CID 674914
N-[4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]acetamide
CID 7203468
2-(4-hydroxyphenoxy)-1-morpholin-4-ylethanone
CID 43143408
N-[4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]acetamide;hydrate
CID 139069446
(E)-3-[4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]prop-2-enoic acid
CID 29017799
[4-[(E)-3-oxo-2-(piperidine-1-carbonyl)but-1-enyl]phenyl] imidazole-1-carboxylate
CID 144703760
2-[4-[(4-fluorophenyl)iminomethyl]phenoxy]-1-morpholin-4-ylethanone
CID 5173161
1-[4-[2-(4-ethoxyphenyl)acetyl]piperazin-1-yl]-2-morpholin-4-ylethane-1,2-dione
CID 55471046
2-[4-(ethylaminomethyl)phenoxy]-1-morpholin-4-ylethanone
CID 43276966
methyl N-[4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]carbamate
CID 2923381

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[2-(1H-imidazol-2-yl)-2-oxoethoxy]phenyl]methylidene]-1-morpholin-4-ylbutane-1,3-dione?
The IUPAC name of 2-[[4-[2-(1H-imidazol-2-yl)-2-oxoethoxy]phenyl]methylidene]-1-morpholin-4-ylbutane-1,3-dione (CID 151612755) is 2-[[4-[2-(1H-imidazol-2-yl)-2-oxoethoxy]phenyl]methylidene]-1-morpholin-4-ylbutane-1,3-dione.
What is the SMILES notation for 2-[[4-[2-(1H-imidazol-2-yl)-2-oxoethoxy]phenyl]methylidene]-1-morpholin-4-ylbutane-1,3-dione?
The canonical SMILES for 2-[[4-[2-(1H-imidazol-2-yl)-2-oxoethoxy]phenyl]methylidene]-1-morpholin-4-ylbutane-1,3-dione is CC(=O)C(=Cc1ccc(OCC(=O)c2ncc[nH]2)cc1)C(=O)N1CCOCC1.
What is the InChIKey of 2-[[4-[2-(1H-imidazol-2-yl)-2-oxoethoxy]phenyl]methylidene]-1-morpholin-4-ylbutane-1,3-dione?
The InChIKey is QMVWUJUPTHNCNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O5/c1-14(24)17(20(26)23-8-10-27-11-9-23)12-15-2-4-16(5-3-15)28-13-18(25)19-21-6-7-22-19/h2-7,12H,8-11,13H2,1H3,(H,21,22).
What are the key properties of 2-[[4-[2-(1H-imidazol-2-yl)-2-oxoethoxy]phenyl]methylidene]-1-morpholin-4-ylbutane-1,3-dione?
2-[[4-[2-(1H-imidazol-2-yl)-2-oxoethoxy]phenyl]methylidene]-1-morpholin-4-ylbutane-1,3-dione has a molecular weight of 383.40 g/mol, XLogP of 1.50, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[2-(1H-imidazol-2-yl)-2-oxoethoxy]phenyl]methylidene]-1-morpholin-4-ylbutane-1,3-dione is sourced from PubChem (CID 151612755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).