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

C27H34N2O3 — CID 5104607

IUPAC[1-[2-(diethylazaniumyl)ethyl]-4,5-dioxo-2-(4-propan-2-ylphenyl)pyrrolidin-3-ylidene]-(4-methylphenyl)methanolate
SMILESCC[NH+](CC)CCN1C(=O)C(=O)C(=C([O-])c2ccc(C)cc2)C1c1ccc(C(C)C)cc1
InChIInChI=1S/C27H34N2O3/c1-6-28(7-2)16-17-29-24(21-14-12-20(13-15-21)18(3)4)23(26(31)27(29)32)25(30)22-10-8-19(5)9-11-22/h8-15,18,24,30H,6-7,16-17H2,1-5H3
InChIKeyJRZJLIIWTKBYAX-UHFFFAOYSA-N
MW434.58 g/mol
LogP2.27
Rot. Bonds8

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

[1-[2-(diethylazaniumyl)ethyl]-4,5-dioxo-2-(4-propan-2-ylphenyl)pyrrolidin-3-ylidene]-(4-methylphenyl)methanolate (PubChem CID 5104607) has the molecular formula C27H34N2O3 and a molecular weight of 434.58 g/mol. Its IUPAC name is [1-[2-(diethylazaniumyl)ethyl]-4,5-dioxo-2-(4-propan-2-ylphenyl)pyrrolidin-3-ylidene]-(4-methylphenyl)methanolate.

Molecular Properties

Compound Name[1-[2-(diethylazaniumyl)ethyl]-4,5-dioxo-2-(4-propan-2-ylphenyl)pyrrolidin-3-ylidene]-(4-methylphenyl)methanolate
PubChem CID5104607
Molecular FormulaC27H34N2O3
Molecular Weight434.58 g/mol
Exact Mass434.26
IUPAC Name[1-[2-(diethylazaniumyl)ethyl]-4,5-dioxo-2-(4-propan-2-ylphenyl)pyrrolidin-3-ylidene]-(4-methylphenyl)methanolate
SMILESCC[NH+](CC)CCN1C(=O)C(=O)C(=C([O-])c2ccc(C)cc2)C1c1ccc(C(C)C)cc1
InChIInChI=1S/C27H34N2O3/c1-6-28(7-2)16-17-29-24(21-14-12-20(13-15-21)18(3)4)23(26(31)27(29)32)25(30)22-10-8-19(5)9-11-22/h8-15,18,24,30H,6-7,16-17H2,1-5H3
InChIKeyJRZJLIIWTKBYAX-UHFFFAOYSA-N
XLogP2.27
TPSA64.88 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.58
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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)-(4-chlorophenyl)-[1-[2-(diethylazaniumyl)ethyl]-2-(4-methylphenyl)-4,5-dioxopyrrolidin-3-ylidene]methanolate
CID 6037726
(E)-[1-[2-(diethylazaniumyl)ethyl]-2-(4-methoxyphenyl)-4,5-dioxopyrrolidin-3-ylidene]-(4-methylphenyl)methanolate
CID 44666548
(E)-[1-[2-(diethylazaniumyl)ethyl]-2-(4-methylphenyl)-4,5-dioxopyrrolidin-3-ylidene]-(4-ethoxyphenyl)methanolate
CID 6387069
(E)-[1-[3-(diethylazaniumyl)propyl]-4,5-dioxo-2-(4-propan-2-yloxyphenyl)pyrrolidin-3-ylidene]-(4-methylphenyl)methanolate
CID 6245535
(4-chlorophenyl)-[1-[2-(diethylazaniumyl)ethyl]-4,5-dioxo-2-phenylpyrrolidin-3-ylidene]methanolate
CID 3402468
(E)-[1-[2-(diethylazaniumyl)ethyl]-2-(5-methylfuran-2-yl)-4,5-dioxopyrrolidin-3-ylidene]-(4-methylphenyl)methanolate
CID 6377385
[1-[2-(diethylazaniumyl)ethyl]-2-(furan-2-yl)-4,5-dioxopyrrolidin-3-ylidene]-(4-methylphenyl)methanolate
CID 3567570
[1-[2-(diethylazaniumyl)ethyl]-2-(4-methoxyphenyl)-4,5-dioxopyrrolidin-3-ylidene]-(4-fluorophenyl)methanolate
CID 3318287
(E)-[1-[2-(dimethylazaniumyl)ethyl]-2-(4-methylphenyl)-4,5-dioxopyrrolidin-3-ylidene]-(4-propan-2-yloxyphenyl)methanolate
CID 6389955
[1-[2-(dimethylazaniumyl)ethyl]-4,5-dioxo-2-(4-propan-2-yloxyphenyl)pyrrolidin-3-ylidene]-(4-methylphenyl)methanolate
CID 4663852
[1-[3-(diethylazaniumyl)propyl]-4,5-dioxo-2-(4-propan-2-yloxyphenyl)pyrrolidin-3-ylidene]-(4-propan-2-yloxyphenyl)methanolate
CID 5238257
[1-[3-(diethylazaniumyl)propyl]-4,5-dioxo-2-(4-propan-2-ylphenyl)pyrrolidin-3-ylidene]-(3-fluoro-4-propan-2-yloxyphenyl)methanolate
CID 3274997

Frequently Asked Questions

What is the IUPAC name of [1-[2-(diethylazaniumyl)ethyl]-4,5-dioxo-2-(4-propan-2-ylphenyl)pyrrolidin-3-ylidene]-(4-methylphenyl)methanolate?
The IUPAC name of [1-[2-(diethylazaniumyl)ethyl]-4,5-dioxo-2-(4-propan-2-ylphenyl)pyrrolidin-3-ylidene]-(4-methylphenyl)methanolate (CID 5104607) is [1-[2-(diethylazaniumyl)ethyl]-4,5-dioxo-2-(4-propan-2-ylphenyl)pyrrolidin-3-ylidene]-(4-methylphenyl)methanolate.
What is the SMILES notation for [1-[2-(diethylazaniumyl)ethyl]-4,5-dioxo-2-(4-propan-2-ylphenyl)pyrrolidin-3-ylidene]-(4-methylphenyl)methanolate?
The canonical SMILES for [1-[2-(diethylazaniumyl)ethyl]-4,5-dioxo-2-(4-propan-2-ylphenyl)pyrrolidin-3-ylidene]-(4-methylphenyl)methanolate is CC[NH+](CC)CCN1C(=O)C(=O)C(=C([O-])c2ccc(C)cc2)C1c1ccc(C(C)C)cc1.
What is the InChIKey of [1-[2-(diethylazaniumyl)ethyl]-4,5-dioxo-2-(4-propan-2-ylphenyl)pyrrolidin-3-ylidene]-(4-methylphenyl)methanolate?
The InChIKey is JRZJLIIWTKBYAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34N2O3/c1-6-28(7-2)16-17-29-24(21-14-12-20(13-15-21)18(3)4)23(26(31)27(29)32)25(30)22-10-8-19(5)9-11-22/h8-15,18,24,30H,6-7,16-17H2,1-5H3.
What are the key properties of [1-[2-(diethylazaniumyl)ethyl]-4,5-dioxo-2-(4-propan-2-ylphenyl)pyrrolidin-3-ylidene]-(4-methylphenyl)methanolate?
[1-[2-(diethylazaniumyl)ethyl]-4,5-dioxo-2-(4-propan-2-ylphenyl)pyrrolidin-3-ylidene]-(4-methylphenyl)methanolate has a molecular weight of 434.58 g/mol, XLogP of 2.27, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[2-(diethylazaniumyl)ethyl]-4,5-dioxo-2-(4-propan-2-ylphenyl)pyrrolidin-3-ylidene]-(4-methylphenyl)methanolate is sourced from PubChem (CID 5104607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).