(2Z)-2-[(4-methoxycarbonylphenyl)methylidene]-4-methyl-3-oxo-7-(pyrrolidin-1-ium-1-ylmethyl)-1-benzofuran-6-olate

C23H23NO5 — CID 29074599

IUPAC(2Z)-2-[(4-methoxycarbonylphenyl)methylidene]-4-methyl-3-oxo-7-(pyrrolidin-1-ium-1-ylmethyl)-1-benzofuran-6-olate
SMILESCOC(=O)c1ccc(/C=C2\Oc3c(C[NH+]4CCCC4)c([O-])cc(C)c3C2=O)cc1
InChIInChI=1S/C23H23NO5/c1-14-11-18(25)17(13-24-9-3-4-10-24)22-20(14)21(26)19(29-22)12-15-5-7-16(8-6-15)23(27)28-2/h5-8,11-12,25H,3-4,9-10,13H2,1-2H3/b19-12-
InChIKeyZOGGYMHTKCDVLR-UNOMPAQXSA-N
MW393.44 g/mol
LogP1.65
Rot. Bonds4

About (2Z)-2-[(4-methoxycarbonylphenyl)methylidene]-4-methyl-3-oxo-7-(pyrrolidin-1-ium-1-ylmethyl)-1-benzofuran-6-olate

(2Z)-2-[(4-methoxycarbonylphenyl)methylidene]-4-methyl-3-oxo-7-(pyrrolidin-1-ium-1-ylmethyl)-1-benzofuran-6-olate (PubChem CID 29074599) has the molecular formula C23H23NO5 and a molecular weight of 393.44 g/mol. Its IUPAC name is (2Z)-2-[(4-methoxycarbonylphenyl)methylidene]-4-methyl-3-oxo-7-(pyrrolidin-1-ium-1-ylmethyl)-1-benzofuran-6-olate.

Molecular Properties

Compound Name(2Z)-2-[(4-methoxycarbonylphenyl)methylidene]-4-methyl-3-oxo-7-(pyrrolidin-1-ium-1-ylmethyl)-1-benzofuran-6-olate
PubChem CID29074599
Molecular FormulaC23H23NO5
Molecular Weight393.44 g/mol
Exact Mass393.16
IUPAC Name(2Z)-2-[(4-methoxycarbonylphenyl)methylidene]-4-methyl-3-oxo-7-(pyrrolidin-1-ium-1-ylmethyl)-1-benzofuran-6-olate
SMILESCOC(=O)c1ccc(/C=C2\Oc3c(C[NH+]4CCCC4)c([O-])cc(C)c3C2=O)cc1
InChIInChI=1S/C23H23NO5/c1-14-11-18(25)17(13-24-9-3-4-10-24)22-20(14)21(26)19(29-22)12-15-5-7-16(8-6-15)23(27)28-2/h5-8,11-12,25H,3-4,9-10,13H2,1-2H3/b19-12-
InChIKeyZOGGYMHTKCDVLR-UNOMPAQXSA-N
XLogP1.65
TPSA80.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.44
LogP ≤ 51.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2Z)-2-[(3,4-dimethoxyphenyl)methylidene]-4-methyl-3-oxo-7-(pyrrolidin-1-ium-1-ylmethyl)-1-benzofuran-6-olate
CID 29072282
(2Z)-2-[(2-fluorophenyl)methylidene]-4-methyl-7-(morpholin-4-ium-4-ylmethyl)-3-oxo-1-benzofuran-6-olate
CID 44667326
(2Z)-2-[(4-methoxyphenyl)methylidene]-3-oxo-7-(piperidin-1-ium-1-ylmethyl)-1-benzofuran-6-olate
CID 30482350
(2Z)-2-[(2,5-dimethoxyphenyl)methylidene]-4-methyl-7-[(4-methylpiperazin-1-ium-1-yl)methyl]-3-oxo-1-benzofuran-6-olate
CID 29057773
(2Z)-2-[(2-fluorophenyl)methylidene]-7-[[4-(2-hydroxyethyl)piperazin-1-ium-1-yl]methyl]-4-methyl-3-oxo-1-benzofuran-6-olate
CID 44668123
(2Z)-4-methyl-7-[(2-methylpiperidin-1-ium-1-yl)methyl]-3-oxo-2-(pyridin-3-ylmethylidene)-1-benzofuran-6-olate
CID 44615877
methyl 4-[(Z)-(6-acetyloxy-3-oxo-1-benzofuran-2-ylidene)methyl]benzoate
CID 2017750
[(2Z)-2-[[4-(diethylamino)phenyl]methylidene]-4-methyl-3-oxo-1-benzofuran-6-yl] 4-chlorobenzoate
CID 95018317
methyl 4-[(Z)-[6-hydroxy-3-oxo-7-(pyrrolidin-1-ylmethyl)-1-benzofuran-2-ylidene]methyl]benzoate
CID 7198000
(2Z)-2-[(4-methylphenyl)methylidene]-7-[(4-methylpiperazin-1-ium-1-yl)methyl]-3-oxo-1-benzofuran-6-olate
CID 30337942
(2Z)-2-[(4-ethoxyphenyl)methylidene]-6-hydroxy-7-(pyrrolidin-1-ium-1-ylmethyl)-1-benzofuran-3-one
CID 7198005
methyl 4-[[6-(2-methylprop-2-enoxy)-3-oxo-1-benzofuran-2-ylidene]methyl]benzoate
CID 3740666

Frequently Asked Questions

What is the IUPAC name of (2Z)-2-[(4-methoxycarbonylphenyl)methylidene]-4-methyl-3-oxo-7-(pyrrolidin-1-ium-1-ylmethyl)-1-benzofuran-6-olate?
The IUPAC name of (2Z)-2-[(4-methoxycarbonylphenyl)methylidene]-4-methyl-3-oxo-7-(pyrrolidin-1-ium-1-ylmethyl)-1-benzofuran-6-olate (CID 29074599) is (2Z)-2-[(4-methoxycarbonylphenyl)methylidene]-4-methyl-3-oxo-7-(pyrrolidin-1-ium-1-ylmethyl)-1-benzofuran-6-olate.
What is the SMILES notation for (2Z)-2-[(4-methoxycarbonylphenyl)methylidene]-4-methyl-3-oxo-7-(pyrrolidin-1-ium-1-ylmethyl)-1-benzofuran-6-olate?
The canonical SMILES for (2Z)-2-[(4-methoxycarbonylphenyl)methylidene]-4-methyl-3-oxo-7-(pyrrolidin-1-ium-1-ylmethyl)-1-benzofuran-6-olate is COC(=O)c1ccc(/C=C2\Oc3c(C[NH+]4CCCC4)c([O-])cc(C)c3C2=O)cc1.
What is the InChIKey of (2Z)-2-[(4-methoxycarbonylphenyl)methylidene]-4-methyl-3-oxo-7-(pyrrolidin-1-ium-1-ylmethyl)-1-benzofuran-6-olate?
The InChIKey is ZOGGYMHTKCDVLR-UNOMPAQXSA-N. The full InChI is InChI=1S/C23H23NO5/c1-14-11-18(25)17(13-24-9-3-4-10-24)22-20(14)21(26)19(29-22)12-15-5-7-16(8-6-15)23(27)28-2/h5-8,11-12,25H,3-4,9-10,13H2,1-2H3/b19-12-.
What are the key properties of (2Z)-2-[(4-methoxycarbonylphenyl)methylidene]-4-methyl-3-oxo-7-(pyrrolidin-1-ium-1-ylmethyl)-1-benzofuran-6-olate?
(2Z)-2-[(4-methoxycarbonylphenyl)methylidene]-4-methyl-3-oxo-7-(pyrrolidin-1-ium-1-ylmethyl)-1-benzofuran-6-olate has a molecular weight of 393.44 g/mol, XLogP of 1.65, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-2-[(4-methoxycarbonylphenyl)methylidene]-4-methyl-3-oxo-7-(pyrrolidin-1-ium-1-ylmethyl)-1-benzofuran-6-olate is sourced from PubChem (CID 29074599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).