(E)-[1-[3-(1H-imidazol-3-ium-3-yl)propyl]-2-(2-methoxyphenyl)-4,5-dioxopyrrolidin-3-ylidene]-(4-propoxyphenyl)methanolate

C27H29N3O5 — CID 6141776

IUPAC(E)-[1-[3-(1H-imidazol-3-ium-3-yl)propyl]-2-(2-methoxyphenyl)-4,5-dioxopyrrolidin-3-ylidene]-(4-propoxyphenyl)methanolate
SMILESCCCOc1ccc(/C([O-])=C2\C(=O)C(=O)N(CCC[n+]3cc[nH]c3)C2c2ccccc2OC)cc1
InChIInChI=1S/C27H29N3O5/c1-3-17-35-20-11-9-19(10-12-20)25(31)23-24(21-7-4-5-8-22(21)34-2)30(27(33)26(23)32)15-6-14-29-16-13-28-18-29/h4-5,7-13,16,18,24H,3,6,14-15,17H2,1-2H3,(H,31,32)
InChIKeyRTHZMXAECHPONY-UHFFFAOYSA-N
MW475.55 g/mol
LogP2.41
Rot. Bonds10

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

(E)-[1-[3-(1H-imidazol-3-ium-3-yl)propyl]-2-(2-methoxyphenyl)-4,5-dioxopyrrolidin-3-ylidene]-(4-propoxyphenyl)methanolate (PubChem CID 6141776) has the molecular formula C27H29N3O5 and a molecular weight of 475.55 g/mol. Its IUPAC name is (E)-[1-[3-(1H-imidazol-3-ium-3-yl)propyl]-2-(2-methoxyphenyl)-4,5-dioxopyrrolidin-3-ylidene]-(4-propoxyphenyl)methanolate.

Molecular Properties

Compound Name(E)-[1-[3-(1H-imidazol-3-ium-3-yl)propyl]-2-(2-methoxyphenyl)-4,5-dioxopyrrolidin-3-ylidene]-(4-propoxyphenyl)methanolate
PubChem CID6141776
Molecular FormulaC27H29N3O5
Molecular Weight475.55 g/mol
Exact Mass475.21
IUPAC Name(E)-[1-[3-(1H-imidazol-3-ium-3-yl)propyl]-2-(2-methoxyphenyl)-4,5-dioxopyrrolidin-3-ylidene]-(4-propoxyphenyl)methanolate
SMILESCCCOc1ccc(/C([O-])=C2\C(=O)C(=O)N(CCC[n+]3cc[nH]c3)C2c2ccccc2OC)cc1
InChIInChI=1S/C27H29N3O5/c1-3-17-35-20-11-9-19(10-12-20)25(31)23-24(21-7-4-5-8-22(21)34-2)30(27(33)26(23)32)15-6-14-29-16-13-28-18-29/h4-5,7-13,16,18,24H,3,6,14-15,17H2,1-2H3,(H,31,32)
InChIKeyRTHZMXAECHPONY-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

(3-chloro-4-methoxyphenyl)-[1-[3-(1H-imidazol-3-ium-3-yl)propyl]-2-(2-methoxyphenyl)-4,5-dioxopyrrolidin-3-ylidene]methanolate
CID 5253324
[1-[3-(1H-imidazol-3-ium-3-yl)propyl]-2-(3-methoxy-4-propoxyphenyl)-4,5-dioxopyrrolidin-3-ylidene]-(4-methoxyphenyl)methanolate
CID 4654402
(E)-[2-(4-tert-butylphenyl)-1-[3-(1H-imidazol-3-ium-3-yl)propyl]-4,5-dioxopyrrolidin-3-ylidene]-(4-propoxyphenyl)methanolate
CID 6280315
5-(2-fluorophenyl)-4-[hydroxy-(4-propoxyphenyl)methylidene]-1-[3-(1H-imidazol-3-ium-3-yl)propyl]pyrrolidine-2,3-dione
CID 3909755
[1-[3-(1H-imidazol-3-ium-3-yl)propyl]-2-(3-nitrophenyl)-4,5-dioxopyrrolidin-3-ylidene]-(4-propoxyphenyl)methanolate
CID 3468057
(4-butoxyphenyl)-[1-[3-(dimethylazaniumyl)propyl]-2-(2-methoxyphenyl)-4,5-dioxopyrrolidin-3-ylidene]methanolate
CID 4918041
(4-fluorophenyl)-[1-[3-(1H-imidazol-3-ium-3-yl)propyl]-2-(4-methoxyphenyl)-4,5-dioxopyrrolidin-3-ylidene]methanolate
CID 4004650
4-[(4-fluorophenyl)-hydroxymethylidene]-1-[3-(1H-imidazol-3-ium-3-yl)propyl]-5-(4-propoxyphenyl)pyrrolidine-2,3-dione
CID 4274823
(4E)-5-(4-ethoxyphenyl)-4-[hydroxy-(4-propoxyphenyl)methylidene]-1-[3-(1H-imidazol-3-ium-3-yl)propyl]pyrrolidine-2,3-dione
CID 44659844
(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
(4E)-4-[hydroxy-(4-propoxyphenyl)methylidene]-1-[3-(1H-imidazol-3-ium-3-yl)propyl]-5-thiophen-2-ylpyrrolidine-2,3-dione
CID 44657516
(4-chlorophenyl)-[2-(4-ethoxy-3-methoxyphenyl)-1-[3-(1H-imidazol-3-ium-3-yl)propyl]-4,5-dioxopyrrolidin-3-ylidene]methanolate
CID 4261438

Frequently Asked Questions

What is the IUPAC name of (E)-[1-[3-(1H-imidazol-3-ium-3-yl)propyl]-2-(2-methoxyphenyl)-4,5-dioxopyrrolidin-3-ylidene]-(4-propoxyphenyl)methanolate?
The IUPAC name of (E)-[1-[3-(1H-imidazol-3-ium-3-yl)propyl]-2-(2-methoxyphenyl)-4,5-dioxopyrrolidin-3-ylidene]-(4-propoxyphenyl)methanolate (CID 6141776) is (E)-[1-[3-(1H-imidazol-3-ium-3-yl)propyl]-2-(2-methoxyphenyl)-4,5-dioxopyrrolidin-3-ylidene]-(4-propoxyphenyl)methanolate.
What is the SMILES notation for (E)-[1-[3-(1H-imidazol-3-ium-3-yl)propyl]-2-(2-methoxyphenyl)-4,5-dioxopyrrolidin-3-ylidene]-(4-propoxyphenyl)methanolate?
The canonical SMILES for (E)-[1-[3-(1H-imidazol-3-ium-3-yl)propyl]-2-(2-methoxyphenyl)-4,5-dioxopyrrolidin-3-ylidene]-(4-propoxyphenyl)methanolate is CCCOc1ccc(/C([O-])=C2\C(=O)C(=O)N(CCC[n+]3cc[nH]c3)C2c2ccccc2OC)cc1.
What is the InChIKey of (E)-[1-[3-(1H-imidazol-3-ium-3-yl)propyl]-2-(2-methoxyphenyl)-4,5-dioxopyrrolidin-3-ylidene]-(4-propoxyphenyl)methanolate?
The InChIKey is RTHZMXAECHPONY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N3O5/c1-3-17-35-20-11-9-19(10-12-20)25(31)23-24(21-7-4-5-8-22(21)34-2)30(27(33)26(23)32)15-6-14-29-16-13-28-18-29/h4-5,7-13,16,18,24H,3,6,14-15,17H2,1-2H3,(H,31,32).
What are the key properties of (E)-[1-[3-(1H-imidazol-3-ium-3-yl)propyl]-2-(2-methoxyphenyl)-4,5-dioxopyrrolidin-3-ylidene]-(4-propoxyphenyl)methanolate?
(E)-[1-[3-(1H-imidazol-3-ium-3-yl)propyl]-2-(2-methoxyphenyl)-4,5-dioxopyrrolidin-3-ylidene]-(4-propoxyphenyl)methanolate 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)-[1-[3-(1H-imidazol-3-ium-3-yl)propyl]-2-(2-methoxyphenyl)-4,5-dioxopyrrolidin-3-ylidene]-(4-propoxyphenyl)methanolate is sourced from PubChem (CID 6141776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).