[1-[2-(diethylazaniumyl)ethyl]-4,5-dioxo-2-(3-phenoxyphenyl)pyrrolidin-3-ylidene]-(4-methoxy-2-methylphenyl)methanolate

C31H34N2O5 — CID 4032817

IUPAC[1-[2-(diethylazaniumyl)ethyl]-4,5-dioxo-2-(3-phenoxyphenyl)pyrrolidin-3-ylidene]-(4-methoxy-2-methylphenyl)methanolate
SMILESCC[NH+](CC)CCN1C(=O)C(=O)C(=C([O-])c2ccc(OC)cc2C)C1c1cccc(Oc2ccccc2)c1
InChIInChI=1S/C31H34N2O5/c1-5-32(6-2)17-18-33-28(22-11-10-14-25(20-22)38-23-12-8-7-9-13-23)27(30(35)31(33)36)29(34)26-16-15-24(37-4)19-21(26)3/h7-16,19-20,28,34H,5-6,17-18H2,1-4H3
InChIKeyWTAKFKPURSGWNP-UHFFFAOYSA-N
MW514.62 g/mol
LogP2.94
Rot. Bonds10

About [1-[2-(diethylazaniumyl)ethyl]-4,5-dioxo-2-(3-phenoxyphenyl)pyrrolidin-3-ylidene]-(4-methoxy-2-methylphenyl)methanolate

[1-[2-(diethylazaniumyl)ethyl]-4,5-dioxo-2-(3-phenoxyphenyl)pyrrolidin-3-ylidene]-(4-methoxy-2-methylphenyl)methanolate (PubChem CID 4032817) has the molecular formula C31H34N2O5 and a molecular weight of 514.62 g/mol. Its IUPAC name is [1-[2-(diethylazaniumyl)ethyl]-4,5-dioxo-2-(3-phenoxyphenyl)pyrrolidin-3-ylidene]-(4-methoxy-2-methylphenyl)methanolate.

Molecular Properties

Compound Name[1-[2-(diethylazaniumyl)ethyl]-4,5-dioxo-2-(3-phenoxyphenyl)pyrrolidin-3-ylidene]-(4-methoxy-2-methylphenyl)methanolate
PubChem CID4032817
Molecular FormulaC31H34N2O5
Molecular Weight514.62 g/mol
Exact Mass514.25
IUPAC Name[1-[2-(diethylazaniumyl)ethyl]-4,5-dioxo-2-(3-phenoxyphenyl)pyrrolidin-3-ylidene]-(4-methoxy-2-methylphenyl)methanolate
SMILESCC[NH+](CC)CCN1C(=O)C(=O)C(=C([O-])c2ccc(OC)cc2C)C1c1cccc(Oc2ccccc2)c1
InChIInChI=1S/C31H34N2O5/c1-5-32(6-2)17-18-33-28(22-11-10-14-25(20-22)38-23-12-8-7-9-13-23)27(30(35)31(33)36)29(34)26-16-15-24(37-4)19-21(26)3/h7-16,19-20,28,34H,5-6,17-18H2,1-4H3
InChIKeyWTAKFKPURSGWNP-UHFFFAOYSA-N
XLogP2.94
TPSA83.34 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.62
LogP ≤ 52.94
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)-[1-[2-(diethylazaniumyl)ethyl]-2-(4-hydroxy-3-methoxyphenyl)-4,5-dioxopyrrolidin-3-ylidene]-(4-methoxy-2-methylphenyl)methanolate
CID 6172191
diethyl-[2-[(5S)-4-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]-2,3-dioxo-5-phenylpyrrolidin-1-yl]ethyl]azanium
CID 7409162
[1-[2-(diethylazaniumyl)ethyl]-2-(4-hydroxy-3-methoxyphenyl)-4,5-dioxopyrrolidin-3-ylidene]-(2-methyl-4-phenylmethoxyphenyl)methanolate
CID 3952536
(5R)-4-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]-1-(2-methoxyethyl)-5-(3-phenoxyphenyl)pyrrolidine-2,3-dione
CID 40928279
diethyl-[2-[(4E,5S)-4-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]-2,3-dioxo-5-pyridin-3-ylpyrrolidin-1-yl]ethyl]azanium
CID 6971937
(5S)-1-[3-(dimethylamino)propyl]-4-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]-5-(3-phenoxyphenyl)pyrrolidine-2,3-dione
CID 40875165
4-[(3E)-1-[2-(diethylazaniumyl)ethyl]-3-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]-4,5-dioxopyrrolidin-2-yl]-2-ethoxyphenolate
CID 6250698
[1-[2-(dimethylazaniumyl)ethyl]-2-(4-ethylphenyl)-4,5-dioxopyrrolidin-3-ylidene]-(4-methoxy-2-methylphenyl)methanolate
CID 5094547
(E)-[1-[2-(diethylazaniumyl)ethyl]-2-(4-methoxyphenyl)-4,5-dioxopyrrolidin-3-ylidene]-(4-methylphenyl)methanolate
CID 44666548
(E)-[2-(3-bromophenyl)-1-[2-(diethylazaniumyl)ethyl]-4,5-dioxopyrrolidin-3-ylidene]-(4-methoxy-3-methylphenyl)methanolate
CID 6250617
(E)-[1-[2-(dimethylazaniumyl)ethyl]-4,5-dioxo-2-(3-phenoxyphenyl)pyrrolidin-3-ylidene]-(4-propan-2-yloxyphenyl)methanolate
CID 6230247
(E)-[2-(3-bromophenyl)-1-[3-(diethylazaniumyl)propyl]-4,5-dioxopyrrolidin-3-ylidene]-(4-methoxyphenyl)methanolate
CID 6078237

Frequently Asked Questions

What is the IUPAC name of [1-[2-(diethylazaniumyl)ethyl]-4,5-dioxo-2-(3-phenoxyphenyl)pyrrolidin-3-ylidene]-(4-methoxy-2-methylphenyl)methanolate?
The IUPAC name of [1-[2-(diethylazaniumyl)ethyl]-4,5-dioxo-2-(3-phenoxyphenyl)pyrrolidin-3-ylidene]-(4-methoxy-2-methylphenyl)methanolate (CID 4032817) is [1-[2-(diethylazaniumyl)ethyl]-4,5-dioxo-2-(3-phenoxyphenyl)pyrrolidin-3-ylidene]-(4-methoxy-2-methylphenyl)methanolate.
What is the SMILES notation for [1-[2-(diethylazaniumyl)ethyl]-4,5-dioxo-2-(3-phenoxyphenyl)pyrrolidin-3-ylidene]-(4-methoxy-2-methylphenyl)methanolate?
The canonical SMILES for [1-[2-(diethylazaniumyl)ethyl]-4,5-dioxo-2-(3-phenoxyphenyl)pyrrolidin-3-ylidene]-(4-methoxy-2-methylphenyl)methanolate is CC[NH+](CC)CCN1C(=O)C(=O)C(=C([O-])c2ccc(OC)cc2C)C1c1cccc(Oc2ccccc2)c1.
What is the InChIKey of [1-[2-(diethylazaniumyl)ethyl]-4,5-dioxo-2-(3-phenoxyphenyl)pyrrolidin-3-ylidene]-(4-methoxy-2-methylphenyl)methanolate?
The InChIKey is WTAKFKPURSGWNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34N2O5/c1-5-32(6-2)17-18-33-28(22-11-10-14-25(20-22)38-23-12-8-7-9-13-23)27(30(35)31(33)36)29(34)26-16-15-24(37-4)19-21(26)3/h7-16,19-20,28,34H,5-6,17-18H2,1-4H3.
What are the key properties of [1-[2-(diethylazaniumyl)ethyl]-4,5-dioxo-2-(3-phenoxyphenyl)pyrrolidin-3-ylidene]-(4-methoxy-2-methylphenyl)methanolate?
[1-[2-(diethylazaniumyl)ethyl]-4,5-dioxo-2-(3-phenoxyphenyl)pyrrolidin-3-ylidene]-(4-methoxy-2-methylphenyl)methanolate has a molecular weight of 514.62 g/mol, XLogP of 2.94, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[2-(diethylazaniumyl)ethyl]-4,5-dioxo-2-(3-phenoxyphenyl)pyrrolidin-3-ylidene]-(4-methoxy-2-methylphenyl)methanolate is sourced from PubChem (CID 4032817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).