1-(2-benzoylpyrrol-1-yl)-4-morpholin-4-ium-4-ylbutan-2-one;(Z)-4-hydroxy-4-oxobut-2-enoate

C23H26N2O7 — CID 6433610

IUPAC1-(2-benzoylpyrrol-1-yl)-4-morpholin-4-ium-4-ylbutan-2-one;(Z)-4-hydroxy-4-oxobut-2-enoate
SMILESO=C(CC[NH+]1CCOCC1)Cn1cccc1C(=O)c1ccccc1.O=C([O-])/C=C\C(=O)O
InChIInChI=1S/C19H22N2O3.C4H4O4/c22-17(8-10-20-11-13-24-14-12-20)15-21-9-4-7-18(21)19(23)16-5-2-1-3-6-16;5-3(6)1-2-4(7)8/h1-7,9H,8,10-15H2;1-2H,(H,5,6)(H,7,8)/b;2-1-
InChIKeyWBZXBKZFRNMGHF-BTJKTKAUSA-N
MW442.47 g/mol
LogP-1.03
Rot. Bonds9

About 1-(2-benzoylpyrrol-1-yl)-4-morpholin-4-ium-4-ylbutan-2-one;(Z)-4-hydroxy-4-oxobut-2-enoate

1-(2-benzoylpyrrol-1-yl)-4-morpholin-4-ium-4-ylbutan-2-one;(Z)-4-hydroxy-4-oxobut-2-enoate (PubChem CID 6433610) has the molecular formula C23H26N2O7 and a molecular weight of 442.47 g/mol. Its IUPAC name is 1-(2-benzoylpyrrol-1-yl)-4-morpholin-4-ium-4-ylbutan-2-one;(Z)-4-hydroxy-4-oxobut-2-enoate.

Molecular Properties

Compound Name1-(2-benzoylpyrrol-1-yl)-4-morpholin-4-ium-4-ylbutan-2-one;(Z)-4-hydroxy-4-oxobut-2-enoate
PubChem CID6433610
Molecular FormulaC23H26N2O7
Molecular Weight442.47 g/mol
Exact Mass442.17
IUPAC Name1-(2-benzoylpyrrol-1-yl)-4-morpholin-4-ium-4-ylbutan-2-one;(Z)-4-hydroxy-4-oxobut-2-enoate
SMILESO=C(CC[NH+]1CCOCC1)Cn1cccc1C(=O)c1ccccc1.O=C([O-])/C=C\C(=O)O
InChIInChI=1S/C19H22N2O3.C4H4O4/c22-17(8-10-20-11-13-24-14-12-20)15-21-9-4-7-18(21)19(23)16-5-2-1-3-6-16;5-3(6)1-2-4(7)8/h1-7,9H,8,10-15H2;1-2H,(H,5,6)(H,7,8)/b;2-1-
InChIKeyWBZXBKZFRNMGHF-BTJKTKAUSA-N
XLogP-1.03
TPSA130.17 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.47
LogP ≤ 5-1.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-(2-hydroxyethyl)-2-oxo-2-(2-phenylindolizin-3-yl)acetamide
CID 2348895
6-(but-3-en-1-yl)-4-[3-(morpholine-4-carbonyl)phenyl]-1,6-dihydro-7H-pyrrolo[2,3-c]pyridin-7-one
CID 134821995
N-[2-(4-fluorophenyl)-2-(morpholin-4-yl)ethyl]-1-methyl-1H-pyrrole-2-carboxamide
CID 24819924
2-(2-Benzoylpyrrol-1-yl)acetic acid
CID 3239785
methyl (E)-3-[3-[[(5,8-dioxoquinolin-6-yl)amino]methyl]phenyl]prop-2-enoate
CID 145949863
[2-(2-methylbenzoyl)-1H-pyrrol-1-yl]acetic acid
CID 3238188
2-(2-benzoyl-1H-pyrrol-1-yl)-N-(2-morpholin-4-ylethyl)acetamide
CID 3238743
4-benzoyl-N-(3-morpholinopropyl)-1H-pyrrole-2-carboxamide
CID 3729046
1-(1-Methyl-1H-pyrrol-2-yl)-2-morpholin-4-yl-2-phenyl-ethanone
CID 44398289
Methyl 2-(2-benzoylpyrrol-1-yl)acetate
CID 6618880
(Z)-2-Benzoylamino-3-pyridin-3-yl-acrylic acid allyl ester
CID 1913200
Vertilecanin C
CID 10542078

Frequently Asked Questions

What is the IUPAC name of 1-(2-benzoylpyrrol-1-yl)-4-morpholin-4-ium-4-ylbutan-2-one;(Z)-4-hydroxy-4-oxobut-2-enoate?
The IUPAC name of 1-(2-benzoylpyrrol-1-yl)-4-morpholin-4-ium-4-ylbutan-2-one;(Z)-4-hydroxy-4-oxobut-2-enoate (CID 6433610) is 1-(2-benzoylpyrrol-1-yl)-4-morpholin-4-ium-4-ylbutan-2-one;(Z)-4-hydroxy-4-oxobut-2-enoate.
What is the SMILES notation for 1-(2-benzoylpyrrol-1-yl)-4-morpholin-4-ium-4-ylbutan-2-one;(Z)-4-hydroxy-4-oxobut-2-enoate?
The canonical SMILES for 1-(2-benzoylpyrrol-1-yl)-4-morpholin-4-ium-4-ylbutan-2-one;(Z)-4-hydroxy-4-oxobut-2-enoate is O=C(CC[NH+]1CCOCC1)Cn1cccc1C(=O)c1ccccc1.O=C([O-])/C=C\C(=O)O.
What is the InChIKey of 1-(2-benzoylpyrrol-1-yl)-4-morpholin-4-ium-4-ylbutan-2-one;(Z)-4-hydroxy-4-oxobut-2-enoate?
The InChIKey is WBZXBKZFRNMGHF-BTJKTKAUSA-N. The full InChI is InChI=1S/C19H22N2O3.C4H4O4/c22-17(8-10-20-11-13-24-14-12-20)15-21-9-4-7-18(21)19(23)16-5-2-1-3-6-16;5-3(6)1-2-4(7)8/h1-7,9H,8,10-15H2;1-2H,(H,5,6)(H,7,8)/b;2-1-.
What are the key properties of 1-(2-benzoylpyrrol-1-yl)-4-morpholin-4-ium-4-ylbutan-2-one;(Z)-4-hydroxy-4-oxobut-2-enoate?
1-(2-benzoylpyrrol-1-yl)-4-morpholin-4-ium-4-ylbutan-2-one;(Z)-4-hydroxy-4-oxobut-2-enoate has a molecular weight of 442.47 g/mol, XLogP of -1.03, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-benzoylpyrrol-1-yl)-4-morpholin-4-ium-4-ylbutan-2-one;(Z)-4-hydroxy-4-oxobut-2-enoate is sourced from PubChem (CID 6433610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).