(E)-[2-(3,4-diethoxyphenyl)-1-[3-(diethylazaniumyl)propyl]-4,5-dioxopyrrolidin-3-ylidene]-(4-fluorophenyl)methanolate

C28H35FN2O5 — CID 6088913

IUPAC(E)-[2-(3,4-diethoxyphenyl)-1-[3-(diethylazaniumyl)propyl]-4,5-dioxopyrrolidin-3-ylidene]-(4-fluorophenyl)methanolate
SMILESCCOc1ccc(C2/C(=C(\[O-])c3ccc(F)cc3)C(=O)C(=O)N2CCC[NH+](CC)CC)cc1OCC
InChIInChI=1S/C28H35FN2O5/c1-5-30(6-2)16-9-17-31-25(20-12-15-22(35-7-3)23(18-20)36-8-4)24(27(33)28(31)34)26(32)19-10-13-21(29)14-11-19/h10-15,18,25,32H,5-9,16-17H2,1-4H3/b26-24+
InChIKeyCYTQMRAERMUJIA-SHHOIMCASA-N
MW498.60 g/mol
LogP2.16
Rot. Bonds12

About (E)-[2-(3,4-diethoxyphenyl)-1-[3-(diethylazaniumyl)propyl]-4,5-dioxopyrrolidin-3-ylidene]-(4-fluorophenyl)methanolate

(E)-[2-(3,4-diethoxyphenyl)-1-[3-(diethylazaniumyl)propyl]-4,5-dioxopyrrolidin-3-ylidene]-(4-fluorophenyl)methanolate (PubChem CID 6088913) has the molecular formula C28H35FN2O5 and a molecular weight of 498.60 g/mol. Its IUPAC name is (E)-[2-(3,4-diethoxyphenyl)-1-[3-(diethylazaniumyl)propyl]-4,5-dioxopyrrolidin-3-ylidene]-(4-fluorophenyl)methanolate.

Molecular Properties

Compound Name(E)-[2-(3,4-diethoxyphenyl)-1-[3-(diethylazaniumyl)propyl]-4,5-dioxopyrrolidin-3-ylidene]-(4-fluorophenyl)methanolate
PubChem CID6088913
Molecular FormulaC28H35FN2O5
Molecular Weight498.60 g/mol
Exact Mass498.25
IUPAC Name(E)-[2-(3,4-diethoxyphenyl)-1-[3-(diethylazaniumyl)propyl]-4,5-dioxopyrrolidin-3-ylidene]-(4-fluorophenyl)methanolate
SMILESCCOc1ccc(C2/C(=C(\[O-])c3ccc(F)cc3)C(=O)C(=O)N2CCC[NH+](CC)CC)cc1OCC
InChIInChI=1S/C28H35FN2O5/c1-5-30(6-2)16-9-17-31-25(20-12-15-22(35-7-3)23(18-20)36-8-4)24(27(33)28(31)34)26(32)19-10-13-21(29)14-11-19/h10-15,18,25,32H,5-9,16-17H2,1-4H3/b26-24+
InChIKeyCYTQMRAERMUJIA-SHHOIMCASA-N
XLogP2.16
TPSA83.34 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.60
LogP ≤ 52.16
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'}

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Related Compounds

(E)-[2-(3,4-diethoxyphenyl)-1-[2-(dimethylazaniumyl)ethyl]-4,5-dioxopyrrolidin-3-ylidene]-(4-fluorophenyl)methanolate
CID 6142321
(E)-[2-(3,4-diethoxyphenyl)-1-(3-morpholin-4-ium-4-ylpropyl)-4,5-dioxopyrrolidin-3-ylidene]-(4-fluorophenyl)methanolate
CID 6059109
(E)-(4-chlorophenyl)-[1-[2-(diethylazaniumyl)ethyl]-2-(4-ethoxy-3-methoxyphenyl)-4,5-dioxopyrrolidin-3-ylidene]methanolate
CID 6289387
(E)-(3-chloro-4-ethoxyphenyl)-[1-[3-(diethylazaniumyl)propyl]-2-(4-methylphenyl)-4,5-dioxopyrrolidin-3-ylidene]methanolate
CID 6286746
[2-(3,4-diethoxyphenyl)-1-[3-(dimethylazaniumyl)propyl]-4,5-dioxopyrrolidin-3-ylidene]-(4-propan-2-yloxyphenyl)methanolate
CID 5091940
(4-bromophenyl)-[1-[3-(dimethylazaniumyl)propyl]-2-(4-ethoxy-3-methoxyphenyl)-4,5-dioxopyrrolidin-3-ylidene]methanolate
CID 3296547
(E)-[2-(4-tert-butylphenyl)-1-[3-(diethylazaniumyl)propyl]-4,5-dioxopyrrolidin-3-ylidene]-(3-chloro-4-ethoxyphenyl)methanolate
CID 6092254
[1-[3-(diethylazaniumyl)propyl]-2-(4-ethoxyphenyl)-4,5-dioxopyrrolidin-3-ylidene]-(3-fluoro-4-propan-2-yloxyphenyl)methanolate
CID 5042784
(3-chloro-4-ethoxyphenyl)-[1-[3-(diethylazaniumyl)propyl]-2-(4-methoxycarbonylphenyl)-4,5-dioxopyrrolidin-3-ylidene]methanolate
CID 3924854
[1-[2-(diethylazaniumyl)ethyl]-2-(4-methoxyphenyl)-4,5-dioxopyrrolidin-3-ylidene]-(4-fluorophenyl)methanolate
CID 3318287
(E)-[2-(3-bromophenyl)-1-[2-(diethylazaniumyl)ethyl]-4,5-dioxopyrrolidin-3-ylidene]-(4-fluorophenyl)methanolate
CID 6246792
[1-[3-(diethylazaniumyl)propyl]-4,5-dioxo-2-(3,4,5-trimethoxyphenyl)pyrrolidin-3-ylidene]-phenylmethanolate
CID 3326335

Frequently Asked Questions

What is the IUPAC name of (E)-[2-(3,4-diethoxyphenyl)-1-[3-(diethylazaniumyl)propyl]-4,5-dioxopyrrolidin-3-ylidene]-(4-fluorophenyl)methanolate?
The IUPAC name of (E)-[2-(3,4-diethoxyphenyl)-1-[3-(diethylazaniumyl)propyl]-4,5-dioxopyrrolidin-3-ylidene]-(4-fluorophenyl)methanolate (CID 6088913) is (E)-[2-(3,4-diethoxyphenyl)-1-[3-(diethylazaniumyl)propyl]-4,5-dioxopyrrolidin-3-ylidene]-(4-fluorophenyl)methanolate.
What is the SMILES notation for (E)-[2-(3,4-diethoxyphenyl)-1-[3-(diethylazaniumyl)propyl]-4,5-dioxopyrrolidin-3-ylidene]-(4-fluorophenyl)methanolate?
The canonical SMILES for (E)-[2-(3,4-diethoxyphenyl)-1-[3-(diethylazaniumyl)propyl]-4,5-dioxopyrrolidin-3-ylidene]-(4-fluorophenyl)methanolate is CCOc1ccc(C2/C(=C(\[O-])c3ccc(F)cc3)C(=O)C(=O)N2CCC[NH+](CC)CC)cc1OCC.
What is the InChIKey of (E)-[2-(3,4-diethoxyphenyl)-1-[3-(diethylazaniumyl)propyl]-4,5-dioxopyrrolidin-3-ylidene]-(4-fluorophenyl)methanolate?
The InChIKey is CYTQMRAERMUJIA-SHHOIMCASA-N. The full InChI is InChI=1S/C28H35FN2O5/c1-5-30(6-2)16-9-17-31-25(20-12-15-22(35-7-3)23(18-20)36-8-4)24(27(33)28(31)34)26(32)19-10-13-21(29)14-11-19/h10-15,18,25,32H,5-9,16-17H2,1-4H3/b26-24+.
What are the key properties of (E)-[2-(3,4-diethoxyphenyl)-1-[3-(diethylazaniumyl)propyl]-4,5-dioxopyrrolidin-3-ylidene]-(4-fluorophenyl)methanolate?
(E)-[2-(3,4-diethoxyphenyl)-1-[3-(diethylazaniumyl)propyl]-4,5-dioxopyrrolidin-3-ylidene]-(4-fluorophenyl)methanolate has a molecular weight of 498.60 g/mol, XLogP of 2.16, 12 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-(diethylazaniumyl)propyl]-4,5-dioxopyrrolidin-3-ylidene]-(4-fluorophenyl)methanolate is sourced from PubChem (CID 6088913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).