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

C26H30N2O5 — CID 6141520

IUPAC(E)-[1-[3-(dimethylazaniumyl)propyl]-2-(4-methoxyphenyl)-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(OC)cc2)cc1
InChIInChI=1S/C26H30N2O5/c1-5-17-33-21-13-9-19(10-14-21)24(29)22-23(18-7-11-20(32-4)12-8-18)28(26(31)25(22)30)16-6-15-27(2)3/h5,7-14,23,29H,1,6,15-17H2,2-4H3/b24-22+
InChIKeyMXNISEQRNZVOJG-ZNTNEXAZSA-N
MW450.54 g/mol
LogP1.02
Rot. Bonds10

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

(E)-[1-[3-(dimethylazaniumyl)propyl]-2-(4-methoxyphenyl)-4,5-dioxopyrrolidin-3-ylidene]-(4-prop-2-enoxyphenyl)methanolate (PubChem CID 6141520) has the molecular formula C26H30N2O5 and a molecular weight of 450.54 g/mol. Its IUPAC name is (E)-[1-[3-(dimethylazaniumyl)propyl]-2-(4-methoxyphenyl)-4,5-dioxopyrrolidin-3-ylidene]-(4-prop-2-enoxyphenyl)methanolate.

Molecular Properties

Compound Name(E)-[1-[3-(dimethylazaniumyl)propyl]-2-(4-methoxyphenyl)-4,5-dioxopyrrolidin-3-ylidene]-(4-prop-2-enoxyphenyl)methanolate
PubChem CID6141520
Molecular FormulaC26H30N2O5
Molecular Weight450.54 g/mol
Exact Mass450.22
IUPAC Name(E)-[1-[3-(dimethylazaniumyl)propyl]-2-(4-methoxyphenyl)-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(OC)cc2)cc1
InChIInChI=1S/C26H30N2O5/c1-5-17-33-21-13-9-19(10-14-21)24(29)22-23(18-7-11-20(32-4)12-8-18)28(26(31)25(22)30)16-6-15-27(2)3/h5,7-14,23,29H,1,6,15-17H2,2-4H3/b24-22+
InChIKeyMXNISEQRNZVOJG-ZNTNEXAZSA-N
XLogP1.02
TPSA83.34 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.54
LogP ≤ 51.02
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': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-[1-[3-(dimethylazaniumyl)propyl]-2-(4-nitrophenyl)-4,5-dioxopyrrolidin-3-ylidene]-(4-prop-2-enoxyphenyl)methanolate
CID 6313109
[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
[1-[3-(dimethylazaniumyl)propyl]-2-(4-ethoxyphenyl)-4,5-dioxopyrrolidin-3-ylidene]-(3-methoxyphenyl)methanolate
CID 4032263
[1-[3-(dimethylazaniumyl)propyl]-4,5-dioxo-2-pyridin-4-ylpyrrolidin-3-ylidene]-(4-propoxyphenyl)methanolate
CID 4014914
[1-[3-(dimethylazaniumyl)propyl]-2-(4-hydroxyphenyl)-4,5-dioxopyrrolidin-3-ylidene]-[4-(2-methylpropoxy)phenyl]methanolate
CID 4920448
(E)-[1-[2-(diethylazaniumyl)ethyl]-2-(3,4-dimethoxyphenyl)-4,5-dioxopyrrolidin-3-ylidene]-(4-prop-2-enoxyphenyl)methanolate
CID 6238663
(3-chloro-4-methoxyphenyl)-[1-[3-(dimethylazaniumyl)propyl]-2-(4-ethoxyphenyl)-4,5-dioxopyrrolidin-3-ylidene]methanolate
CID 3423175
(E)-[1-[3-(dimethylazaniumyl)propyl]-4,5-dioxo-2-(4-propoxyphenyl)pyrrolidin-3-ylidene]-pyridin-4-ylmethanolate
CID 6385248
(E)-[1-[3-(dimethylazaniumyl)propyl]-4,5-dioxo-2-pyridin-4-ylpyrrolidin-3-ylidene]-(4-phenylmethoxyphenyl)methanolate
CID 6229746
(E)-[1-[2-(dimethylazaniumyl)ethyl]-4,5-dioxo-2-thiophen-2-ylpyrrolidin-3-ylidene]-(4-prop-2-enoxyphenyl)methanolate
CID 6369538
(E)-[1-[3-(dimethylazaniumyl)propyl]-4,5-dioxo-2-pyridin-4-ylpyrrolidin-3-ylidene]-(4-propan-2-yloxyphenyl)methanolate
CID 6238319

Frequently Asked Questions

What is the IUPAC name of (E)-[1-[3-(dimethylazaniumyl)propyl]-2-(4-methoxyphenyl)-4,5-dioxopyrrolidin-3-ylidene]-(4-prop-2-enoxyphenyl)methanolate?
The IUPAC name of (E)-[1-[3-(dimethylazaniumyl)propyl]-2-(4-methoxyphenyl)-4,5-dioxopyrrolidin-3-ylidene]-(4-prop-2-enoxyphenyl)methanolate (CID 6141520) is (E)-[1-[3-(dimethylazaniumyl)propyl]-2-(4-methoxyphenyl)-4,5-dioxopyrrolidin-3-ylidene]-(4-prop-2-enoxyphenyl)methanolate.
What is the SMILES notation for (E)-[1-[3-(dimethylazaniumyl)propyl]-2-(4-methoxyphenyl)-4,5-dioxopyrrolidin-3-ylidene]-(4-prop-2-enoxyphenyl)methanolate?
The canonical SMILES for (E)-[1-[3-(dimethylazaniumyl)propyl]-2-(4-methoxyphenyl)-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(OC)cc2)cc1.
What is the InChIKey of (E)-[1-[3-(dimethylazaniumyl)propyl]-2-(4-methoxyphenyl)-4,5-dioxopyrrolidin-3-ylidene]-(4-prop-2-enoxyphenyl)methanolate?
The InChIKey is MXNISEQRNZVOJG-ZNTNEXAZSA-N. The full InChI is InChI=1S/C26H30N2O5/c1-5-17-33-21-13-9-19(10-14-21)24(29)22-23(18-7-11-20(32-4)12-8-18)28(26(31)25(22)30)16-6-15-27(2)3/h5,7-14,23,29H,1,6,15-17H2,2-4H3/b24-22+.
What are the key properties of (E)-[1-[3-(dimethylazaniumyl)propyl]-2-(4-methoxyphenyl)-4,5-dioxopyrrolidin-3-ylidene]-(4-prop-2-enoxyphenyl)methanolate?
(E)-[1-[3-(dimethylazaniumyl)propyl]-2-(4-methoxyphenyl)-4,5-dioxopyrrolidin-3-ylidene]-(4-prop-2-enoxyphenyl)methanolate has a molecular weight of 450.54 g/mol, XLogP of 1.02, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-[1-[3-(dimethylazaniumyl)propyl]-2-(4-methoxyphenyl)-4,5-dioxopyrrolidin-3-ylidene]-(4-prop-2-enoxyphenyl)methanolate is sourced from PubChem (CID 6141520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).