(E)-[4,5-dioxo-1-(2-phenylethyl)-2-pyridin-1-ium-4-ylpyrrolidin-3-ylidene]-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methanolate

C27H24N2O4 — CID 6245374

IUPAC(E)-[4,5-dioxo-1-(2-phenylethyl)-2-pyridin-1-ium-4-ylpyrrolidin-3-ylidene]-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methanolate
SMILESCC1Cc2cc(/C([O-])=C3\C(=O)C(=O)N(CCc4ccccc4)C3c3cc[nH+]cc3)ccc2O1
InChIInChI=1S/C27H24N2O4/c1-17-15-21-16-20(7-8-22(21)33-17)25(30)23-24(19-9-12-28-13-10-19)29(27(32)26(23)31)14-11-18-5-3-2-4-6-18/h2-10,12-13,16-17,24,30H,11,14-15H2,1H3/b25-23+
InChIKeyDXTHZNUCQLEOKV-WJTDDFOZSA-N
MW440.50 g/mol
LogP2.29
Rot. Bonds5

About (E)-[4,5-dioxo-1-(2-phenylethyl)-2-pyridin-1-ium-4-ylpyrrolidin-3-ylidene]-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methanolate

(E)-[4,5-dioxo-1-(2-phenylethyl)-2-pyridin-1-ium-4-ylpyrrolidin-3-ylidene]-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methanolate (PubChem CID 6245374) has the molecular formula C27H24N2O4 and a molecular weight of 440.50 g/mol. Its IUPAC name is (E)-[4,5-dioxo-1-(2-phenylethyl)-2-pyridin-1-ium-4-ylpyrrolidin-3-ylidene]-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methanolate.

Molecular Properties

Compound Name(E)-[4,5-dioxo-1-(2-phenylethyl)-2-pyridin-1-ium-4-ylpyrrolidin-3-ylidene]-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methanolate
PubChem CID6245374
Molecular FormulaC27H24N2O4
Molecular Weight440.50 g/mol
Exact Mass440.17
IUPAC Name(E)-[4,5-dioxo-1-(2-phenylethyl)-2-pyridin-1-ium-4-ylpyrrolidin-3-ylidene]-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methanolate
SMILESCC1Cc2cc(/C([O-])=C3\C(=O)C(=O)N(CCc4ccccc4)C3c3cc[nH+]cc3)ccc2O1
InChIInChI=1S/C27H24N2O4/c1-17-15-21-16-20(7-8-22(21)33-17)25(30)23-24(19-9-12-28-13-10-19)29(27(32)26(23)31)14-11-18-5-3-2-4-6-18/h2-10,12-13,16-17,24,30H,11,14-15H2,1H3/b25-23+
InChIKeyDXTHZNUCQLEOKV-WJTDDFOZSA-N
XLogP2.29
TPSA83.81 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.50
LogP ≤ 52.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(4E,5R)-4-[hydroxy-[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-5-phenyl-1-(2-phenylethyl)pyrrolidine-2,3-dione
CID 98337474
(4E,5R)-4-[hydroxy-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-5-(4-methylphenyl)-1-(2-phenylethyl)pyrrolidine-2,3-dione
CID 98337920
(5R)-4-[hydroxy-[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-5-(4-methylphenyl)-1-(2-phenylethyl)pyrrolidine-2,3-dione
CID 41012494
(4E,5S)-5-(4-bromophenyl)-4-[hydroxy-[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-1-(2-phenylethyl)pyrrolidine-2,3-dione
CID 98318857
(E)-[4,5-dioxo-2-(3-phenylmethoxyphenyl)-1-(pyridin-1-ium-4-ylmethyl)pyrrolidin-3-ylidene]-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methanolate
CID 6230351
(4E,5S)-5-[4-(dimethylamino)phenyl]-4-[hydroxy-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-1-(2-phenylethyl)pyrrolidine-2,3-dione
CID 98362898
(4E,5S)-4-[hydroxy-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-1-(2-phenylethyl)-5-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione
CID 98362771
(4Z)-5-(4-ethoxyphenyl)-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-1-(2-phenylethyl)pyrrolidine-2,3-dione
CID 46859006
[2-(3-ethoxyphenyl)-4,5-dioxo-1-(pyridin-1-ium-4-ylmethyl)pyrrolidin-3-ylidene]-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methanolate
CID 4918871
(5R)-4-[hydroxy-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-5-(3-hydroxyphenyl)-1-(2-phenylethyl)pyrrolidine-2,3-dione
CID 41011923
(4E,5R)-5-(3,4-dimethoxyphenyl)-4-[hydroxy-[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-1-(2-phenylethyl)pyrrolidine-2,3-dione
CID 98496287
(4E,5S)-5-(3,4-dichlorophenyl)-4-[hydroxy-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-1-(2-phenylethyl)pyrrolidine-2,3-dione
CID 98362710

Frequently Asked Questions

What is the IUPAC name of (E)-[4,5-dioxo-1-(2-phenylethyl)-2-pyridin-1-ium-4-ylpyrrolidin-3-ylidene]-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methanolate?
The IUPAC name of (E)-[4,5-dioxo-1-(2-phenylethyl)-2-pyridin-1-ium-4-ylpyrrolidin-3-ylidene]-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methanolate (CID 6245374) is (E)-[4,5-dioxo-1-(2-phenylethyl)-2-pyridin-1-ium-4-ylpyrrolidin-3-ylidene]-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methanolate.
What is the SMILES notation for (E)-[4,5-dioxo-1-(2-phenylethyl)-2-pyridin-1-ium-4-ylpyrrolidin-3-ylidene]-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methanolate?
The canonical SMILES for (E)-[4,5-dioxo-1-(2-phenylethyl)-2-pyridin-1-ium-4-ylpyrrolidin-3-ylidene]-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methanolate is CC1Cc2cc(/C([O-])=C3\C(=O)C(=O)N(CCc4ccccc4)C3c3cc[nH+]cc3)ccc2O1.
What is the InChIKey of (E)-[4,5-dioxo-1-(2-phenylethyl)-2-pyridin-1-ium-4-ylpyrrolidin-3-ylidene]-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methanolate?
The InChIKey is DXTHZNUCQLEOKV-WJTDDFOZSA-N. The full InChI is InChI=1S/C27H24N2O4/c1-17-15-21-16-20(7-8-22(21)33-17)25(30)23-24(19-9-12-28-13-10-19)29(27(32)26(23)31)14-11-18-5-3-2-4-6-18/h2-10,12-13,16-17,24,30H,11,14-15H2,1H3/b25-23+.
What are the key properties of (E)-[4,5-dioxo-1-(2-phenylethyl)-2-pyridin-1-ium-4-ylpyrrolidin-3-ylidene]-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methanolate?
(E)-[4,5-dioxo-1-(2-phenylethyl)-2-pyridin-1-ium-4-ylpyrrolidin-3-ylidene]-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methanolate has a molecular weight of 440.50 g/mol, XLogP of 2.29, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-[4,5-dioxo-1-(2-phenylethyl)-2-pyridin-1-ium-4-ylpyrrolidin-3-ylidene]-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methanolate is sourced from PubChem (CID 6245374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).