[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

C28H26N2O5 — CID 4918871

IUPAC[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
SMILESCCOc1cccc(C2C(=C([O-])c3ccc4c(c3)CC(C)O4)C(=O)C(=O)N2Cc2cc[nH+]cc2)c1
InChIInChI=1S/C28H26N2O5/c1-3-34-22-6-4-5-19(15-22)25-24(26(31)20-7-8-23-21(14-20)13-17(2)35-23)27(32)28(33)30(25)16-18-9-11-29-12-10-18/h4-12,14-15,17,25,31H,3,13,16H2,1-2H3
InChIKeyVCRYHCPJVJOFPM-UHFFFAOYSA-N
MW470.53 g/mol
LogP2.65
Rot. Bonds6

About [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

[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 (PubChem CID 4918871) has the molecular formula C28H26N2O5 and a molecular weight of 470.53 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID4918871
Molecular FormulaC28H26N2O5
Molecular Weight470.53 g/mol
Exact Mass470.18
IUPAC Name[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
SMILESCCOc1cccc(C2C(=C([O-])c3ccc4c(c3)CC(C)O4)C(=O)C(=O)N2Cc2cc[nH+]cc2)c1
InChIInChI=1S/C28H26N2O5/c1-3-34-22-6-4-5-19(15-22)25-24(26(31)20-7-8-23-21(14-20)13-17(2)35-23)27(32)28(33)30(25)16-18-9-11-29-12-10-18/h4-12,14-15,17,25,31H,3,13,16H2,1-2H3
InChIKeyVCRYHCPJVJOFPM-UHFFFAOYSA-N
XLogP2.65
TPSA93.04 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.53
LogP ≤ 52.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

(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
[2-(3-ethoxy-4-propoxyphenyl)-4,5-dioxo-1-(pyridin-1-ium-4-ylmethyl)pyrrolidin-3-ylidene]-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methanolate
CID 4977509
[1-[3-(dimethylazaniumyl)propyl]-2-(3-ethoxyphenyl)-4,5-dioxopyrrolidin-3-ylidene]-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methanolate
CID 3886177
(5S)-5-(3-ethoxyphenyl)-4-[hydroxy-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
CID 26821708
(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
[2-(3-ethoxy-4-prop-2-enoxyphenyl)-4,5-dioxo-1-(pyridin-1-ium-3-ylmethyl)pyrrolidin-3-ylidene]-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methanolate
CID 4978243
5-(3-ethoxyphenyl)-1-(furan-2-ylmethyl)-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]pyrrolidine-2,3-dione
CID 3589874
(5S)-1-benzyl-5-(4-ethoxyphenyl)-4-[hydroxy-[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]pyrrolidine-2,3-dione
CID 41012544
(4E,5S)-1-benzyl-4-[hydroxy-[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-5-(3-methoxyphenyl)pyrrolidine-2,3-dione
CID 98386409
(5S)-1-benzyl-4-[hydroxy-[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-5-(3-methoxyphenyl)pyrrolidine-2,3-dione
CID 41031197
(5S)-4-[hydroxy-[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-5-(3-propoxyphenyl)-1-(pyridin-4-ylmethyl)pyrrolidine-2,3-dione
CID 41003970
(4E,5S)-1-[2-(dimethylamino)ethyl]-5-(3-ethoxyphenyl)-4-[hydroxy-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]pyrrolidine-2,3-dione
CID 40984629

Frequently Asked Questions

What is the IUPAC name of [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?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is CCOc1cccc(C2C(=C([O-])c3ccc4c(c3)CC(C)O4)C(=O)C(=O)N2Cc2cc[nH+]cc2)c1.
What is the InChIKey of [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?
The InChIKey is VCRYHCPJVJOFPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26N2O5/c1-3-34-22-6-4-5-19(15-22)25-24(26(31)20-7-8-23-21(14-20)13-17(2)35-23)27(32)28(33)30(25)16-18-9-11-29-12-10-18/h4-12,14-15,17,25,31H,3,13,16H2,1-2H3.
What are the key properties of [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?
[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 has a molecular weight of 470.53 g/mol, XLogP of 2.65, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [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 is sourced from PubChem (CID 4918871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).