[1-[3-(1H-imidazol-3-ium-3-yl)propyl]-2-(4-methylphenyl)-4,5-dioxopyrrolidin-3-ylidene]-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methanolate

C27H27N3O4 — CID 4978193

IUPAC[1-[3-(1H-imidazol-3-ium-3-yl)propyl]-2-(4-methylphenyl)-4,5-dioxopyrrolidin-3-ylidene]-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methanolate
SMILESCc1ccc(C2C(=C([O-])c3ccc4c(c3)CC(C)O4)C(=O)C(=O)N2CCC[n+]2cc[nH]c2)cc1
InChIInChI=1S/C27H27N3O4/c1-17-4-6-19(7-5-17)24-23(25(31)20-8-9-22-21(15-20)14-18(2)34-22)26(32)27(33)30(24)12-3-11-29-13-10-28-16-29/h4-10,13,15-16,18,24H,3,11-12,14H2,1-2H3,(H,31,32)
InChIKeyPQDPUDACXRIGQW-UHFFFAOYSA-N
MW457.53 g/mol
LogP2.25
Rot. Bonds6

About [1-[3-(1H-imidazol-3-ium-3-yl)propyl]-2-(4-methylphenyl)-4,5-dioxopyrrolidin-3-ylidene]-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methanolate

[1-[3-(1H-imidazol-3-ium-3-yl)propyl]-2-(4-methylphenyl)-4,5-dioxopyrrolidin-3-ylidene]-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methanolate (PubChem CID 4978193) has the molecular formula C27H27N3O4 and a molecular weight of 457.53 g/mol. Its IUPAC name is [1-[3-(1H-imidazol-3-ium-3-yl)propyl]-2-(4-methylphenyl)-4,5-dioxopyrrolidin-3-ylidene]-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methanolate.

Molecular Properties

Compound Name[1-[3-(1H-imidazol-3-ium-3-yl)propyl]-2-(4-methylphenyl)-4,5-dioxopyrrolidin-3-ylidene]-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methanolate
PubChem CID4978193
Molecular FormulaC27H27N3O4
Molecular Weight457.53 g/mol
Exact Mass457.20
IUPAC Name[1-[3-(1H-imidazol-3-ium-3-yl)propyl]-2-(4-methylphenyl)-4,5-dioxopyrrolidin-3-ylidene]-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methanolate
SMILESCc1ccc(C2C(=C([O-])c3ccc4c(c3)CC(C)O4)C(=O)C(=O)N2CCC[n+]2cc[nH]c2)cc1
InChIInChI=1S/C27H27N3O4/c1-17-4-6-19(7-5-17)24-23(25(31)20-8-9-22-21(15-20)14-18(2)34-22)26(32)27(33)30(24)12-3-11-29-13-10-28-16-29/h4-10,13,15-16,18,24H,3,11-12,14H2,1-2H3,(H,31,32)
InChIKeyPQDPUDACXRIGQW-UHFFFAOYSA-N
XLogP2.25
TPSA89.34 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.53
LogP ≤ 52.25
H-Bond Donors ≤ 51
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'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

[2-(4-fluorophenyl)-1-[3-(1H-imidazol-3-ium-3-yl)propyl]-4,5-dioxopyrrolidin-3-ylidene]-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methanolate
CID 3606632
[2-(3,4-dichlorophenyl)-1-[3-(1H-imidazol-3-ium-3-yl)propyl]-4,5-dioxopyrrolidin-3-ylidene]-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methanolate
CID 4978334
[2-(3-ethoxy-4-hydroxyphenyl)-1-[3-(1H-imidazol-3-ium-3-yl)propyl]-4,5-dioxopyrrolidin-3-ylidene]-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methanolate
CID 4977174
5-[4-(dimethylamino)phenyl]-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-1-[3-(1H-imidazol-3-ium-3-yl)propyl]pyrrolidine-2,3-dione
CID 4977029
[1-[3-(1H-imidazol-3-ium-3-yl)propyl]-4,5-dioxo-2-(3-pentoxyphenyl)pyrrolidin-3-ylidene]-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methanolate
CID 4921246
(4E)-5-(4-ethoxyphenyl)-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-1-[3-(1H-imidazol-3-ium-3-yl)propyl]pyrrolidine-2,3-dione
CID 44663407
5-(3,4-dimethoxyphenyl)-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-1-[3-(1H-imidazol-3-ium-3-yl)propyl]pyrrolidine-2,3-dione
CID 3320897
4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-1-[3-(1H-imidazol-3-ium-3-yl)propyl]-5-(4-prop-2-enoxyphenyl)pyrrolidine-2,3-dione
CID 4977566
(4E)-5-(4-hydroxy-3-methoxyphenyl)-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-1-[3-(1H-imidazol-3-ium-3-yl)propyl]pyrrolidine-2,3-dione
CID 44663162
(4E)-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-1-[3-(1H-imidazol-3-ium-3-yl)propyl]-5-(3-methoxyphenyl)pyrrolidine-2,3-dione
CID 44660548
(E)-[2-(3,4-diethoxyphenyl)-1-[3-(1H-imidazol-3-ium-3-yl)propyl]-4,5-dioxopyrrolidin-3-ylidene]-(4-methylphenyl)methanolate
CID 6150920
(4E)-5-(3-ethoxy-4-propoxyphenyl)-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-1-[3-(1H-imidazol-3-ium-3-yl)propyl]pyrrolidine-2,3-dione
CID 44661091

Frequently Asked Questions

What is the IUPAC name of [1-[3-(1H-imidazol-3-ium-3-yl)propyl]-2-(4-methylphenyl)-4,5-dioxopyrrolidin-3-ylidene]-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methanolate?
The IUPAC name of [1-[3-(1H-imidazol-3-ium-3-yl)propyl]-2-(4-methylphenyl)-4,5-dioxopyrrolidin-3-ylidene]-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methanolate (CID 4978193) is [1-[3-(1H-imidazol-3-ium-3-yl)propyl]-2-(4-methylphenyl)-4,5-dioxopyrrolidin-3-ylidene]-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methanolate.
What is the SMILES notation for [1-[3-(1H-imidazol-3-ium-3-yl)propyl]-2-(4-methylphenyl)-4,5-dioxopyrrolidin-3-ylidene]-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methanolate?
The canonical SMILES for [1-[3-(1H-imidazol-3-ium-3-yl)propyl]-2-(4-methylphenyl)-4,5-dioxopyrrolidin-3-ylidene]-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methanolate is Cc1ccc(C2C(=C([O-])c3ccc4c(c3)CC(C)O4)C(=O)C(=O)N2CCC[n+]2cc[nH]c2)cc1.
What is the InChIKey of [1-[3-(1H-imidazol-3-ium-3-yl)propyl]-2-(4-methylphenyl)-4,5-dioxopyrrolidin-3-ylidene]-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methanolate?
The InChIKey is PQDPUDACXRIGQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N3O4/c1-17-4-6-19(7-5-17)24-23(25(31)20-8-9-22-21(15-20)14-18(2)34-22)26(32)27(33)30(24)12-3-11-29-13-10-28-16-29/h4-10,13,15-16,18,24H,3,11-12,14H2,1-2H3,(H,31,32).
What are the key properties of [1-[3-(1H-imidazol-3-ium-3-yl)propyl]-2-(4-methylphenyl)-4,5-dioxopyrrolidin-3-ylidene]-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methanolate?
[1-[3-(1H-imidazol-3-ium-3-yl)propyl]-2-(4-methylphenyl)-4,5-dioxopyrrolidin-3-ylidene]-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methanolate has a molecular weight of 457.53 g/mol, XLogP of 2.25, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[3-(1H-imidazol-3-ium-3-yl)propyl]-2-(4-methylphenyl)-4,5-dioxopyrrolidin-3-ylidene]-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methanolate is sourced from PubChem (CID 4978193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).