(E)-[2-(3,4-diethoxyphenyl)-1-[3-(1H-imidazol-3-ium-3-yl)propyl]-4,5-dioxopyrrolidin-3-ylidene]-phenylmethanolate

C27H29N3O5 — CID 6106148

IUPAC(E)-[2-(3,4-diethoxyphenyl)-1-[3-(1H-imidazol-3-ium-3-yl)propyl]-4,5-dioxopyrrolidin-3-ylidene]-phenylmethanolate
SMILESCCOc1ccc(C2/C(=C(\[O-])c3ccccc3)C(=O)C(=O)N2CCC[n+]2cc[nH]c2)cc1OCC
InChIInChI=1S/C27H29N3O5/c1-3-34-21-12-11-20(17-22(21)35-4-2)24-23(25(31)19-9-6-5-7-10-19)26(32)27(33)30(24)15-8-14-29-16-13-28-18-29/h5-7,9-13,16-18,24H,3-4,8,14-15H2,1-2H3,(H,31,32)
InChIKeyNSARNCTWAJECJZ-UHFFFAOYSA-N
MW475.55 g/mol
LogP2.41
Rot. Bonds10

About (E)-[2-(3,4-diethoxyphenyl)-1-[3-(1H-imidazol-3-ium-3-yl)propyl]-4,5-dioxopyrrolidin-3-ylidene]-phenylmethanolate

(E)-[2-(3,4-diethoxyphenyl)-1-[3-(1H-imidazol-3-ium-3-yl)propyl]-4,5-dioxopyrrolidin-3-ylidene]-phenylmethanolate (PubChem CID 6106148) has the molecular formula C27H29N3O5 and a molecular weight of 475.55 g/mol. Its IUPAC name is (E)-[2-(3,4-diethoxyphenyl)-1-[3-(1H-imidazol-3-ium-3-yl)propyl]-4,5-dioxopyrrolidin-3-ylidene]-phenylmethanolate.

Molecular Properties

Compound Name(E)-[2-(3,4-diethoxyphenyl)-1-[3-(1H-imidazol-3-ium-3-yl)propyl]-4,5-dioxopyrrolidin-3-ylidene]-phenylmethanolate
PubChem CID6106148
Molecular FormulaC27H29N3O5
Molecular Weight475.55 g/mol
Exact Mass475.21
IUPAC Name(E)-[2-(3,4-diethoxyphenyl)-1-[3-(1H-imidazol-3-ium-3-yl)propyl]-4,5-dioxopyrrolidin-3-ylidene]-phenylmethanolate
SMILESCCOc1ccc(C2/C(=C(\[O-])c3ccccc3)C(=O)C(=O)N2CCC[n+]2cc[nH]c2)cc1OCC
InChIInChI=1S/C27H29N3O5/c1-3-34-21-12-11-20(17-22(21)35-4-2)24-23(25(31)19-9-6-5-7-10-19)26(32)27(33)30(24)15-8-14-29-16-13-28-18-29/h5-7,9-13,16-18,24H,3-4,8,14-15H2,1-2H3,(H,31,32)
InChIKeyNSARNCTWAJECJZ-UHFFFAOYSA-N
XLogP2.41
TPSA98.57 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.55
LogP ≤ 52.41
H-Bond Donors ≤ 51
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'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

(E)-[2-(3,4-diethoxyphenyl)-1-[3-(1H-imidazol-3-ium-3-yl)propyl]-4,5-dioxopyrrolidin-3-ylidene]-(4-methylphenyl)methanolate
CID 6150920
(4-chlorophenyl)-[2-(4-ethoxy-3-methoxyphenyl)-1-[3-(1H-imidazol-3-ium-3-yl)propyl]-4,5-dioxopyrrolidin-3-ylidene]methanolate
CID 4261438
2,3-dihydro-1,4-benzodioxin-6-yl-[2-(3-ethoxy-4-phenylmethoxyphenyl)-1-[3-(1H-imidazol-3-ium-3-yl)propyl]-4,5-dioxopyrrolidin-3-ylidene]methanolate
CID 4977897
4-[(4-chlorophenyl)-hydroxymethylidene]-5-(3,4-diethoxyphenyl)-1-[3-(1H-imidazol-3-ium-3-yl)propyl]pyrrolidine-2,3-dione
CID 5128315
[1-[3-(1H-imidazol-3-ium-3-yl)propyl]-2-(3-methoxy-4-propoxyphenyl)-4,5-dioxopyrrolidin-3-ylidene]-(4-methoxyphenyl)methanolate
CID 4654402
2,3-dihydro-1,4-benzodioxin-6-yl-[2-[3-ethoxy-4-(3-methylbutoxy)phenyl]-1-[3-(1H-imidazol-3-ium-3-yl)propyl]-4,5-dioxopyrrolidin-3-ylidene]methanolate
CID 4976911
(4E)-5-(4-ethoxy-3-methoxyphenyl)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-1-[3-(1H-imidazol-3-ium-3-yl)propyl]pyrrolidine-2,3-dione
CID 44656739
[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
(4E)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-1-[3-(1H-imidazol-3-ium-3-yl)propyl]-5-(3-methoxy-4-propoxyphenyl)pyrrolidine-2,3-dione
CID 44655204
(E)-[1-[3-(1H-imidazol-3-ium-3-yl)propyl]-4,5-dioxo-2-thiophen-2-ylpyrrolidin-3-ylidene]-phenylmethanolate
CID 6060009
(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
(4-fluorophenyl)-[1-[3-(1H-imidazol-3-ium-3-yl)propyl]-2-(4-methoxyphenyl)-4,5-dioxopyrrolidin-3-ylidene]methanolate
CID 4004650

Frequently Asked Questions

What is the IUPAC name of (E)-[2-(3,4-diethoxyphenyl)-1-[3-(1H-imidazol-3-ium-3-yl)propyl]-4,5-dioxopyrrolidin-3-ylidene]-phenylmethanolate?
The IUPAC name of (E)-[2-(3,4-diethoxyphenyl)-1-[3-(1H-imidazol-3-ium-3-yl)propyl]-4,5-dioxopyrrolidin-3-ylidene]-phenylmethanolate (CID 6106148) is (E)-[2-(3,4-diethoxyphenyl)-1-[3-(1H-imidazol-3-ium-3-yl)propyl]-4,5-dioxopyrrolidin-3-ylidene]-phenylmethanolate.
What is the SMILES notation for (E)-[2-(3,4-diethoxyphenyl)-1-[3-(1H-imidazol-3-ium-3-yl)propyl]-4,5-dioxopyrrolidin-3-ylidene]-phenylmethanolate?
The canonical SMILES for (E)-[2-(3,4-diethoxyphenyl)-1-[3-(1H-imidazol-3-ium-3-yl)propyl]-4,5-dioxopyrrolidin-3-ylidene]-phenylmethanolate is CCOc1ccc(C2/C(=C(\[O-])c3ccccc3)C(=O)C(=O)N2CCC[n+]2cc[nH]c2)cc1OCC.
What is the InChIKey of (E)-[2-(3,4-diethoxyphenyl)-1-[3-(1H-imidazol-3-ium-3-yl)propyl]-4,5-dioxopyrrolidin-3-ylidene]-phenylmethanolate?
The InChIKey is NSARNCTWAJECJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N3O5/c1-3-34-21-12-11-20(17-22(21)35-4-2)24-23(25(31)19-9-6-5-7-10-19)26(32)27(33)30(24)15-8-14-29-16-13-28-18-29/h5-7,9-13,16-18,24H,3-4,8,14-15H2,1-2H3,(H,31,32).
What are the key properties of (E)-[2-(3,4-diethoxyphenyl)-1-[3-(1H-imidazol-3-ium-3-yl)propyl]-4,5-dioxopyrrolidin-3-ylidene]-phenylmethanolate?
(E)-[2-(3,4-diethoxyphenyl)-1-[3-(1H-imidazol-3-ium-3-yl)propyl]-4,5-dioxopyrrolidin-3-ylidene]-phenylmethanolate has a molecular weight of 475.55 g/mol, XLogP of 2.41, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-[2-(3,4-diethoxyphenyl)-1-[3-(1H-imidazol-3-ium-3-yl)propyl]-4,5-dioxopyrrolidin-3-ylidene]-phenylmethanolate is sourced from PubChem (CID 6106148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).