[1-[3-(dimethylazaniumyl)propyl]-2-(4-methoxycarbonylphenyl)-4,5-dioxopyrrolidin-3-ylidene]-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methanolate

C27H30N2O6 — CID 3936583

IUPAC[1-[3-(dimethylazaniumyl)propyl]-2-(4-methoxycarbonylphenyl)-4,5-dioxopyrrolidin-3-ylidene]-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methanolate
SMILESCOC(=O)c1ccc(C2C(=C([O-])c3ccc4c(c3)CC(C)O4)C(=O)C(=O)N2CCC[NH+](C)C)cc1
InChIInChI=1S/C27H30N2O6/c1-16-14-20-15-19(10-11-21(20)35-16)24(30)22-23(17-6-8-18(9-7-17)27(33)34-4)29(26(32)25(22)31)13-5-12-28(2)3/h6-11,15-16,23,30H,5,12-14H2,1-4H3
InChIKeyWINTZLVORRSWAM-UHFFFAOYSA-N
MW478.55 g/mol
LogP0.56
Rot. Bonds7

About [1-[3-(dimethylazaniumyl)propyl]-2-(4-methoxycarbonylphenyl)-4,5-dioxopyrrolidin-3-ylidene]-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methanolate

[1-[3-(dimethylazaniumyl)propyl]-2-(4-methoxycarbonylphenyl)-4,5-dioxopyrrolidin-3-ylidene]-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methanolate (PubChem CID 3936583) has the molecular formula C27H30N2O6 and a molecular weight of 478.55 g/mol. Its IUPAC name is [1-[3-(dimethylazaniumyl)propyl]-2-(4-methoxycarbonylphenyl)-4,5-dioxopyrrolidin-3-ylidene]-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methanolate.

Molecular Properties

Compound Name[1-[3-(dimethylazaniumyl)propyl]-2-(4-methoxycarbonylphenyl)-4,5-dioxopyrrolidin-3-ylidene]-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methanolate
PubChem CID3936583
Molecular FormulaC27H30N2O6
Molecular Weight478.55 g/mol
Exact Mass478.21
IUPAC Name[1-[3-(dimethylazaniumyl)propyl]-2-(4-methoxycarbonylphenyl)-4,5-dioxopyrrolidin-3-ylidene]-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methanolate
SMILESCOC(=O)c1ccc(C2C(=C([O-])c3ccc4c(c3)CC(C)O4)C(=O)C(=O)N2CCC[NH+](C)C)cc1
InChIInChI=1S/C27H30N2O6/c1-16-14-20-15-19(10-11-21(20)35-16)24(30)22-23(17-6-8-18(9-7-17)27(33)34-4)29(26(32)25(22)31)13-5-12-28(2)3/h6-11,15-16,23,30H,5,12-14H2,1-4H3
InChIKeyWINTZLVORRSWAM-UHFFFAOYSA-N
XLogP0.56
TPSA100.41 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.55
LogP ≤ 50.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

[1-[3-(dimethylazaniumyl)propyl]-2-(3-ethoxyphenyl)-4,5-dioxopyrrolidin-3-ylidene]-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methanolate
CID 3886177
methyl 4-[1-[3-(dimethylamino)propyl]-3-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-4,5-dioxopyrrolidin-2-yl]benzoate
CID 3936584
methyl 4-[(2R,3E)-1-[2-(diethylamino)ethyl]-3-[hydroxy-[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-4,5-dioxopyrrolidin-2-yl]benzoate
CID 98375747
methyl 4-[(3Z)-3-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-1-(3-imidazol-1-ylpropyl)-4,5-dioxopyrrolidin-2-yl]benzoate
CID 24818262
[1-[2-(dimethylazaniumyl)ethyl]-2-(3-ethoxy-4-phenylmethoxyphenyl)-4,5-dioxopyrrolidin-3-ylidene]-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methanolate
CID 4977037
[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
[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
methyl 4-[(2S,3E)-1-benzyl-3-[hydroxy-[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-4,5-dioxopyrrolidin-2-yl]benzoate
CID 98377949
(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
[1-[3-(dimethylazaniumyl)propyl]-2-(4-methoxycarbonylphenyl)-4,5-dioxopyrrolidin-3-ylidene]-(2-methylimidazo[1,2-a]pyridin-3-yl)methanolate
CID 3932213
[2-(3-chlorophenyl)-1-[2-(diethylazaniumyl)ethyl]-4,5-dioxopyrrolidin-3-ylidene]-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methanolate
CID 3982644
3-[(2R)-3-[hydroxy-[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-2-(5-methylfuran-2-yl)-4,5-dioxopyrrolidin-1-yl]propyl-dimethylazanium
CID 7509893

Frequently Asked Questions

What is the IUPAC name of [1-[3-(dimethylazaniumyl)propyl]-2-(4-methoxycarbonylphenyl)-4,5-dioxopyrrolidin-3-ylidene]-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methanolate?
The IUPAC name of [1-[3-(dimethylazaniumyl)propyl]-2-(4-methoxycarbonylphenyl)-4,5-dioxopyrrolidin-3-ylidene]-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methanolate (CID 3936583) is [1-[3-(dimethylazaniumyl)propyl]-2-(4-methoxycarbonylphenyl)-4,5-dioxopyrrolidin-3-ylidene]-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methanolate.
What is the SMILES notation for [1-[3-(dimethylazaniumyl)propyl]-2-(4-methoxycarbonylphenyl)-4,5-dioxopyrrolidin-3-ylidene]-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methanolate?
The canonical SMILES for [1-[3-(dimethylazaniumyl)propyl]-2-(4-methoxycarbonylphenyl)-4,5-dioxopyrrolidin-3-ylidene]-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methanolate is COC(=O)c1ccc(C2C(=C([O-])c3ccc4c(c3)CC(C)O4)C(=O)C(=O)N2CCC[NH+](C)C)cc1.
What is the InChIKey of [1-[3-(dimethylazaniumyl)propyl]-2-(4-methoxycarbonylphenyl)-4,5-dioxopyrrolidin-3-ylidene]-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methanolate?
The InChIKey is WINTZLVORRSWAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N2O6/c1-16-14-20-15-19(10-11-21(20)35-16)24(30)22-23(17-6-8-18(9-7-17)27(33)34-4)29(26(32)25(22)31)13-5-12-28(2)3/h6-11,15-16,23,30H,5,12-14H2,1-4H3.
What are the key properties of [1-[3-(dimethylazaniumyl)propyl]-2-(4-methoxycarbonylphenyl)-4,5-dioxopyrrolidin-3-ylidene]-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methanolate?
[1-[3-(dimethylazaniumyl)propyl]-2-(4-methoxycarbonylphenyl)-4,5-dioxopyrrolidin-3-ylidene]-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methanolate has a molecular weight of 478.55 g/mol, XLogP of 0.56, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[3-(dimethylazaniumyl)propyl]-2-(4-methoxycarbonylphenyl)-4,5-dioxopyrrolidin-3-ylidene]-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methanolate is sourced from PubChem (CID 3936583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).