(E)-[2-(1,3-benzodioxol-5-yl)-1-[2-(diethylazaniumyl)ethyl]-4,5-dioxopyrrolidin-3-ylidene]-(4-propan-2-yloxyphenyl)methanolate

C27H32N2O6 — CID 6056060

IUPAC(E)-[2-(1,3-benzodioxol-5-yl)-1-[2-(diethylazaniumyl)ethyl]-4,5-dioxopyrrolidin-3-ylidene]-(4-propan-2-yloxyphenyl)methanolate
SMILESCC[NH+](CC)CCN1C(=O)C(=O)/C(=C(/[O-])c2ccc(OC(C)C)cc2)C1c1ccc2c(c1)OCO2
InChIInChI=1S/C27H32N2O6/c1-5-28(6-2)13-14-29-24(19-9-12-21-22(15-19)34-16-33-21)23(26(31)27(29)32)25(30)18-7-10-20(11-8-18)35-17(3)4/h7-12,15,17,24,30H,5-6,13-14,16H2,1-4H3/b25-23+
InChIKeyQSMLECZSSCGQDI-WJTDDFOZSA-N
MW480.56 g/mol
LogP1.35
Rot. Bonds9

About (E)-[2-(1,3-benzodioxol-5-yl)-1-[2-(diethylazaniumyl)ethyl]-4,5-dioxopyrrolidin-3-ylidene]-(4-propan-2-yloxyphenyl)methanolate

(E)-[2-(1,3-benzodioxol-5-yl)-1-[2-(diethylazaniumyl)ethyl]-4,5-dioxopyrrolidin-3-ylidene]-(4-propan-2-yloxyphenyl)methanolate (PubChem CID 6056060) has the molecular formula C27H32N2O6 and a molecular weight of 480.56 g/mol. Its IUPAC name is (E)-[2-(1,3-benzodioxol-5-yl)-1-[2-(diethylazaniumyl)ethyl]-4,5-dioxopyrrolidin-3-ylidene]-(4-propan-2-yloxyphenyl)methanolate.

Molecular Properties

Compound Name(E)-[2-(1,3-benzodioxol-5-yl)-1-[2-(diethylazaniumyl)ethyl]-4,5-dioxopyrrolidin-3-ylidene]-(4-propan-2-yloxyphenyl)methanolate
PubChem CID6056060
Molecular FormulaC27H32N2O6
Molecular Weight480.56 g/mol
Exact Mass480.23
IUPAC Name(E)-[2-(1,3-benzodioxol-5-yl)-1-[2-(diethylazaniumyl)ethyl]-4,5-dioxopyrrolidin-3-ylidene]-(4-propan-2-yloxyphenyl)methanolate
SMILESCC[NH+](CC)CCN1C(=O)C(=O)/C(=C(/[O-])c2ccc(OC(C)C)cc2)C1c1ccc2c(c1)OCO2
InChIInChI=1S/C27H32N2O6/c1-5-28(6-2)13-14-29-24(19-9-12-21-22(15-19)34-16-33-21)23(26(31)27(29)32)25(30)18-7-10-20(11-8-18)35-17(3)4/h7-12,15,17,24,30H,5-6,13-14,16H2,1-4H3/b25-23+
InChIKeyQSMLECZSSCGQDI-WJTDDFOZSA-N
XLogP1.35
TPSA92.57 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.56
LogP ≤ 51.35
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': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

[1-[3-(diethylazaniumyl)propyl]-4,5-dioxo-2-(4-propan-2-yloxyphenyl)pyrrolidin-3-ylidene]-(4-propan-2-yloxyphenyl)methanolate
CID 5238257
(E)-[1-[2-(diethylazaniumyl)ethyl]-2-(3-ethoxy-4-hydroxyphenyl)-4,5-dioxopyrrolidin-3-ylidene]-(4-propan-2-yloxyphenyl)methanolate
CID 6222841
[1-[2-(diethylazaniumyl)ethyl]-4,5-dioxo-2-pyridin-4-ylpyrrolidin-3-ylidene]-(4-propan-2-yloxyphenyl)methanolate
CID 3278190
(E)-[1-[3-(diethylazaniumyl)propyl]-4,5-dioxo-2-(4-propan-2-yloxyphenyl)pyrrolidin-3-ylidene]-(4-methoxyphenyl)methanolate
CID 6381577
(E)-[1-[3-(diethylazaniumyl)propyl]-4,5-dioxo-2-(4-propan-2-yloxyphenyl)pyrrolidin-3-ylidene]-(4-methylphenyl)methanolate
CID 6245535
(4Z)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-5-(4-propan-2-yloxyphenyl)-1-propylpyrrolidine-2,3-dione
CID 108621395
[1-[2-(diethylazaniumyl)ethyl]-2-(2-methoxyphenyl)-4,5-dioxopyrrolidin-3-ylidene]-(4-propan-2-yloxyphenyl)methanolate
CID 4920189
[1-[2-(dimethylazaniumyl)ethyl]-4,5-dioxo-2-(4-propan-2-yloxyphenyl)pyrrolidin-3-ylidene]-(4-methylphenyl)methanolate
CID 4663852
(E)-[1-[2-(dimethylazaniumyl)ethyl]-2-(4-methylphenyl)-4,5-dioxopyrrolidin-3-ylidene]-(4-propan-2-yloxyphenyl)methanolate
CID 6389955
[2-(3,4-diethoxyphenyl)-1-[3-(dimethylazaniumyl)propyl]-4,5-dioxopyrrolidin-3-ylidene]-(4-propan-2-yloxyphenyl)methanolate
CID 5091940
[1-[2-(dimethylazaniumyl)ethyl]-4,5-dioxo-2-(4-propan-2-yloxyphenyl)pyrrolidin-3-ylidene]-phenylmethanolate
CID 5134816
(E)-[1-[2-(diethylazaniumyl)ethyl]-2-(4-methoxyphenyl)-4,5-dioxopyrrolidin-3-ylidene]-(4-methylphenyl)methanolate
CID 44666548

Frequently Asked Questions

What is the IUPAC name of (E)-[2-(1,3-benzodioxol-5-yl)-1-[2-(diethylazaniumyl)ethyl]-4,5-dioxopyrrolidin-3-ylidene]-(4-propan-2-yloxyphenyl)methanolate?
The IUPAC name of (E)-[2-(1,3-benzodioxol-5-yl)-1-[2-(diethylazaniumyl)ethyl]-4,5-dioxopyrrolidin-3-ylidene]-(4-propan-2-yloxyphenyl)methanolate (CID 6056060) is (E)-[2-(1,3-benzodioxol-5-yl)-1-[2-(diethylazaniumyl)ethyl]-4,5-dioxopyrrolidin-3-ylidene]-(4-propan-2-yloxyphenyl)methanolate.
What is the SMILES notation for (E)-[2-(1,3-benzodioxol-5-yl)-1-[2-(diethylazaniumyl)ethyl]-4,5-dioxopyrrolidin-3-ylidene]-(4-propan-2-yloxyphenyl)methanolate?
The canonical SMILES for (E)-[2-(1,3-benzodioxol-5-yl)-1-[2-(diethylazaniumyl)ethyl]-4,5-dioxopyrrolidin-3-ylidene]-(4-propan-2-yloxyphenyl)methanolate is CC[NH+](CC)CCN1C(=O)C(=O)/C(=C(/[O-])c2ccc(OC(C)C)cc2)C1c1ccc2c(c1)OCO2.
What is the InChIKey of (E)-[2-(1,3-benzodioxol-5-yl)-1-[2-(diethylazaniumyl)ethyl]-4,5-dioxopyrrolidin-3-ylidene]-(4-propan-2-yloxyphenyl)methanolate?
The InChIKey is QSMLECZSSCGQDI-WJTDDFOZSA-N. The full InChI is InChI=1S/C27H32N2O6/c1-5-28(6-2)13-14-29-24(19-9-12-21-22(15-19)34-16-33-21)23(26(31)27(29)32)25(30)18-7-10-20(11-8-18)35-17(3)4/h7-12,15,17,24,30H,5-6,13-14,16H2,1-4H3/b25-23+.
What are the key properties of (E)-[2-(1,3-benzodioxol-5-yl)-1-[2-(diethylazaniumyl)ethyl]-4,5-dioxopyrrolidin-3-ylidene]-(4-propan-2-yloxyphenyl)methanolate?
(E)-[2-(1,3-benzodioxol-5-yl)-1-[2-(diethylazaniumyl)ethyl]-4,5-dioxopyrrolidin-3-ylidene]-(4-propan-2-yloxyphenyl)methanolate has a molecular weight of 480.56 g/mol, XLogP of 1.35, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-[2-(1,3-benzodioxol-5-yl)-1-[2-(diethylazaniumyl)ethyl]-4,5-dioxopyrrolidin-3-ylidene]-(4-propan-2-yloxyphenyl)methanolate is sourced from PubChem (CID 6056060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).