(E)-[1-[3-(dimethylazaniumyl)propyl]-2-(4-nitrophenyl)-4,5-dioxopyrrolidin-3-ylidene]-(4-prop-2-enoxyphenyl)methanolate

C25H27N3O6 — CID 6313109

IUPAC(E)-[1-[3-(dimethylazaniumyl)propyl]-2-(4-nitrophenyl)-4,5-dioxopyrrolidin-3-ylidene]-(4-prop-2-enoxyphenyl)methanolate
SMILESC=CCOc1ccc(/C([O-])=C2\C(=O)C(=O)N(CCC[NH+](C)C)C2c2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C25H27N3O6/c1-4-16-34-20-12-8-18(9-13-20)23(29)21-22(17-6-10-19(11-7-17)28(32)33)27(25(31)24(21)30)15-5-14-26(2)3/h4,6-13,22,29H,1,5,14-16H2,2-3H3/b23-21+
InChIKeyRIQMETKDQSFHHO-XTQSDGFTSA-N
MW465.51 g/mol
LogP0.92
Rot. Bonds10

About (E)-[1-[3-(dimethylazaniumyl)propyl]-2-(4-nitrophenyl)-4,5-dioxopyrrolidin-3-ylidene]-(4-prop-2-enoxyphenyl)methanolate

(E)-[1-[3-(dimethylazaniumyl)propyl]-2-(4-nitrophenyl)-4,5-dioxopyrrolidin-3-ylidene]-(4-prop-2-enoxyphenyl)methanolate (PubChem CID 6313109) has the molecular formula C25H27N3O6 and a molecular weight of 465.51 g/mol. Its IUPAC name is (E)-[1-[3-(dimethylazaniumyl)propyl]-2-(4-nitrophenyl)-4,5-dioxopyrrolidin-3-ylidene]-(4-prop-2-enoxyphenyl)methanolate.

Molecular Properties

Compound Name(E)-[1-[3-(dimethylazaniumyl)propyl]-2-(4-nitrophenyl)-4,5-dioxopyrrolidin-3-ylidene]-(4-prop-2-enoxyphenyl)methanolate
PubChem CID6313109
Molecular FormulaC25H27N3O6
Molecular Weight465.51 g/mol
Exact Mass465.19
IUPAC Name(E)-[1-[3-(dimethylazaniumyl)propyl]-2-(4-nitrophenyl)-4,5-dioxopyrrolidin-3-ylidene]-(4-prop-2-enoxyphenyl)methanolate
SMILESC=CCOc1ccc(/C([O-])=C2\C(=O)C(=O)N(CCC[NH+](C)C)C2c2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C25H27N3O6/c1-4-16-34-20-12-8-18(9-13-20)23(29)21-22(17-6-10-19(11-7-17)28(32)33)27(25(31)24(21)30)15-5-14-26(2)3/h4,6-13,22,29H,1,5,14-16H2,2-3H3/b23-21+
InChIKeyRIQMETKDQSFHHO-XTQSDGFTSA-N
XLogP0.92
TPSA117.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.51
LogP ≤ 50.92
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': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}

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Related Compounds

(E)-[1-[3-(dimethylazaniumyl)propyl]-2-(4-methoxyphenyl)-4,5-dioxopyrrolidin-3-ylidene]-(4-prop-2-enoxyphenyl)methanolate
CID 6141520
[1-[2-(dimethylazaniumyl)ethyl]-2-(4-methylphenyl)-4,5-dioxopyrrolidin-3-ylidene]-(4-prop-2-enoxyphenyl)methanolate
CID 3489221
[1-[3-(dimethylazaniumyl)propyl]-2-(5-methylfuran-2-yl)-4,5-dioxopyrrolidin-3-ylidene]-(4-prop-2-enoxyphenyl)methanolate
CID 5099989
(5S)-1-[3-(dimethylamino)propyl]-4-[hydroxy-(4-prop-2-enoxyphenyl)methylidene]-5-(4-nitrophenyl)pyrrolidine-2,3-dione
CID 28664826
[1-[2-(dimethylazaniumyl)ethyl]-2-(4-nitrophenyl)-4,5-dioxopyrrolidin-3-ylidene]-(4-fluorophenyl)methanolate
CID 3583221
[1-[2-(diethylazaniumyl)ethyl]-2-(4-nitrophenyl)-4,5-dioxopyrrolidin-3-ylidene]-(4-ethoxyphenyl)methanolate
CID 3501916
(3-chloro-4-methoxyphenyl)-[1-[3-(dimethylazaniumyl)propyl]-2-(4-nitrophenyl)-4,5-dioxopyrrolidin-3-ylidene]methanolate
CID 4240254
4-[hydroxy-(4-prop-2-enoxyphenyl)methylidene]-5-(4-nitrophenyl)-1-(3-propan-2-yloxypropyl)pyrrolidine-2,3-dione
CID 3689429
[1-[3-(dimethylazaniumyl)propyl]-2-(4-hydroxyphenyl)-4,5-dioxopyrrolidin-3-ylidene]-[4-(2-methylpropoxy)phenyl]methanolate
CID 4920448
(5S)-4-[hydroxy-(4-prop-2-enoxyphenyl)methylidene]-5-(4-nitrophenyl)-1-prop-2-enylpyrrolidine-2,3-dione
CID 27308345
[1-[3-(dimethylazaniumyl)propyl]-4,5-dioxo-2-pyridin-4-ylpyrrolidin-3-ylidene]-(4-propoxyphenyl)methanolate
CID 4014914
(E)-[1-[3-(dimethylazaniumyl)propyl]-4,5-dioxo-2-(4-propoxyphenyl)pyrrolidin-3-ylidene]-pyridin-4-ylmethanolate
CID 6385248

Frequently Asked Questions

What is the IUPAC name of (E)-[1-[3-(dimethylazaniumyl)propyl]-2-(4-nitrophenyl)-4,5-dioxopyrrolidin-3-ylidene]-(4-prop-2-enoxyphenyl)methanolate?
The IUPAC name of (E)-[1-[3-(dimethylazaniumyl)propyl]-2-(4-nitrophenyl)-4,5-dioxopyrrolidin-3-ylidene]-(4-prop-2-enoxyphenyl)methanolate (CID 6313109) is (E)-[1-[3-(dimethylazaniumyl)propyl]-2-(4-nitrophenyl)-4,5-dioxopyrrolidin-3-ylidene]-(4-prop-2-enoxyphenyl)methanolate.
What is the SMILES notation for (E)-[1-[3-(dimethylazaniumyl)propyl]-2-(4-nitrophenyl)-4,5-dioxopyrrolidin-3-ylidene]-(4-prop-2-enoxyphenyl)methanolate?
The canonical SMILES for (E)-[1-[3-(dimethylazaniumyl)propyl]-2-(4-nitrophenyl)-4,5-dioxopyrrolidin-3-ylidene]-(4-prop-2-enoxyphenyl)methanolate is C=CCOc1ccc(/C([O-])=C2\C(=O)C(=O)N(CCC[NH+](C)C)C2c2ccc([N+](=O)[O-])cc2)cc1.
What is the InChIKey of (E)-[1-[3-(dimethylazaniumyl)propyl]-2-(4-nitrophenyl)-4,5-dioxopyrrolidin-3-ylidene]-(4-prop-2-enoxyphenyl)methanolate?
The InChIKey is RIQMETKDQSFHHO-XTQSDGFTSA-N. The full InChI is InChI=1S/C25H27N3O6/c1-4-16-34-20-12-8-18(9-13-20)23(29)21-22(17-6-10-19(11-7-17)28(32)33)27(25(31)24(21)30)15-5-14-26(2)3/h4,6-13,22,29H,1,5,14-16H2,2-3H3/b23-21+.
What are the key properties of (E)-[1-[3-(dimethylazaniumyl)propyl]-2-(4-nitrophenyl)-4,5-dioxopyrrolidin-3-ylidene]-(4-prop-2-enoxyphenyl)methanolate?
(E)-[1-[3-(dimethylazaniumyl)propyl]-2-(4-nitrophenyl)-4,5-dioxopyrrolidin-3-ylidene]-(4-prop-2-enoxyphenyl)methanolate has a molecular weight of 465.51 g/mol, XLogP of 0.92, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-[1-[3-(dimethylazaniumyl)propyl]-2-(4-nitrophenyl)-4,5-dioxopyrrolidin-3-ylidene]-(4-prop-2-enoxyphenyl)methanolate is sourced from PubChem (CID 6313109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).