(E)-[1-[2-(dimethylazaniumyl)ethyl]-2-(4-methylphenyl)-4,5-dioxopyrrolidin-3-ylidene]-(4-propan-2-yloxyphenyl)methanolate

C25H30N2O4 — CID 6389955

IUPAC(E)-[1-[2-(dimethylazaniumyl)ethyl]-2-(4-methylphenyl)-4,5-dioxopyrrolidin-3-ylidene]-(4-propan-2-yloxyphenyl)methanolate
SMILESCc1ccc(C2/C(=C(\[O-])c3ccc(OC(C)C)cc3)C(=O)C(=O)N2CC[NH+](C)C)cc1
InChIInChI=1S/C25H30N2O4/c1-16(2)31-20-12-10-19(11-13-20)23(28)21-22(18-8-6-17(3)7-9-18)27(15-14-26(4)5)25(30)24(21)29/h6-13,16,22,28H,14-15H2,1-5H3/b23-21+
InChIKeyGIHLDWYDEMQCEZ-XTQSDGFTSA-N
MW422.53 g/mol
LogP1.15
Rot. Bonds7

About (E)-[1-[2-(dimethylazaniumyl)ethyl]-2-(4-methylphenyl)-4,5-dioxopyrrolidin-3-ylidene]-(4-propan-2-yloxyphenyl)methanolate

(E)-[1-[2-(dimethylazaniumyl)ethyl]-2-(4-methylphenyl)-4,5-dioxopyrrolidin-3-ylidene]-(4-propan-2-yloxyphenyl)methanolate (PubChem CID 6389955) has the molecular formula C25H30N2O4 and a molecular weight of 422.53 g/mol. Its IUPAC name is (E)-[1-[2-(dimethylazaniumyl)ethyl]-2-(4-methylphenyl)-4,5-dioxopyrrolidin-3-ylidene]-(4-propan-2-yloxyphenyl)methanolate.

Molecular Properties

Compound Name(E)-[1-[2-(dimethylazaniumyl)ethyl]-2-(4-methylphenyl)-4,5-dioxopyrrolidin-3-ylidene]-(4-propan-2-yloxyphenyl)methanolate
PubChem CID6389955
Molecular FormulaC25H30N2O4
Molecular Weight422.53 g/mol
Exact Mass422.22
IUPAC Name(E)-[1-[2-(dimethylazaniumyl)ethyl]-2-(4-methylphenyl)-4,5-dioxopyrrolidin-3-ylidene]-(4-propan-2-yloxyphenyl)methanolate
SMILESCc1ccc(C2/C(=C(\[O-])c3ccc(OC(C)C)cc3)C(=O)C(=O)N2CC[NH+](C)C)cc1
InChIInChI=1S/C25H30N2O4/c1-16(2)31-20-12-10-19(11-13-20)23(28)21-22(18-8-6-17(3)7-9-18)27(15-14-26(4)5)25(30)24(21)29/h6-13,16,22,28H,14-15H2,1-5H3/b23-21+
InChIKeyGIHLDWYDEMQCEZ-XTQSDGFTSA-N
XLogP1.15
TPSA74.11 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.53
LogP ≤ 51.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-[2-(dimethylazaniumyl)ethyl]-4,5-dioxo-2-(4-propan-2-yloxyphenyl)pyrrolidin-3-ylidene]-(4-methylphenyl)methanolate
CID 4663852
[1-[2-(dimethylazaniumyl)ethyl]-4,5-dioxo-2-(4-propan-2-yloxyphenyl)pyrrolidin-3-ylidene]-phenylmethanolate
CID 5134816
(E)-[1-[3-(diethylazaniumyl)propyl]-4,5-dioxo-2-(4-propan-2-yloxyphenyl)pyrrolidin-3-ylidene]-(4-methylphenyl)methanolate
CID 6245535
[1-[2-(dimethylazaniumyl)ethyl]-2-(4-methylphenyl)-4,5-dioxopyrrolidin-3-ylidene]-(4-propoxyphenyl)methanolate
CID 3391822
[1-[2-(dimethylazaniumyl)ethyl]-2-(4-methylphenyl)-4,5-dioxopyrrolidin-3-ylidene]-(3-fluoro-4-propan-2-yloxyphenyl)methanolate
CID 3402903
(E)-[1-[3-(dimethylazaniumyl)propyl]-2-(4-ethylphenyl)-4,5-dioxopyrrolidin-3-ylidene]-(4-propan-2-yloxyphenyl)methanolate
CID 44664757
[1-[2-(dimethylazaniumyl)ethyl]-2-(4-methylphenyl)-4,5-dioxopyrrolidin-3-ylidene]-(4-prop-2-enoxyphenyl)methanolate
CID 3489221
(E)-[1-[3-(dimethylazaniumyl)propyl]-4,5-dioxo-2-pyridin-4-ylpyrrolidin-3-ylidene]-(4-propan-2-yloxyphenyl)methanolate
CID 6238319
(E)-[1-[2-(dimethylazaniumyl)ethyl]-4,5-dioxo-2-(3-phenoxyphenyl)pyrrolidin-3-ylidene]-(4-propan-2-yloxyphenyl)methanolate
CID 6230247
[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-(dimethylazaniumyl)ethyl]-4,5-dioxo-2-thiophen-2-ylpyrrolidin-3-ylidene]-(4-propan-2-yloxyphenyl)methanolate
CID 6390375
2-[(2R)-2-(4-hydroxyphenyl)-3-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]ethyl-dimethylazanium
CID 7519059

Frequently Asked Questions

What is the IUPAC name of (E)-[1-[2-(dimethylazaniumyl)ethyl]-2-(4-methylphenyl)-4,5-dioxopyrrolidin-3-ylidene]-(4-propan-2-yloxyphenyl)methanolate?
The IUPAC name of (E)-[1-[2-(dimethylazaniumyl)ethyl]-2-(4-methylphenyl)-4,5-dioxopyrrolidin-3-ylidene]-(4-propan-2-yloxyphenyl)methanolate (CID 6389955) is (E)-[1-[2-(dimethylazaniumyl)ethyl]-2-(4-methylphenyl)-4,5-dioxopyrrolidin-3-ylidene]-(4-propan-2-yloxyphenyl)methanolate.
What is the SMILES notation for (E)-[1-[2-(dimethylazaniumyl)ethyl]-2-(4-methylphenyl)-4,5-dioxopyrrolidin-3-ylidene]-(4-propan-2-yloxyphenyl)methanolate?
The canonical SMILES for (E)-[1-[2-(dimethylazaniumyl)ethyl]-2-(4-methylphenyl)-4,5-dioxopyrrolidin-3-ylidene]-(4-propan-2-yloxyphenyl)methanolate is Cc1ccc(C2/C(=C(\[O-])c3ccc(OC(C)C)cc3)C(=O)C(=O)N2CC[NH+](C)C)cc1.
What is the InChIKey of (E)-[1-[2-(dimethylazaniumyl)ethyl]-2-(4-methylphenyl)-4,5-dioxopyrrolidin-3-ylidene]-(4-propan-2-yloxyphenyl)methanolate?
The InChIKey is GIHLDWYDEMQCEZ-XTQSDGFTSA-N. The full InChI is InChI=1S/C25H30N2O4/c1-16(2)31-20-12-10-19(11-13-20)23(28)21-22(18-8-6-17(3)7-9-18)27(15-14-26(4)5)25(30)24(21)29/h6-13,16,22,28H,14-15H2,1-5H3/b23-21+.
What are the key properties of (E)-[1-[2-(dimethylazaniumyl)ethyl]-2-(4-methylphenyl)-4,5-dioxopyrrolidin-3-ylidene]-(4-propan-2-yloxyphenyl)methanolate?
(E)-[1-[2-(dimethylazaniumyl)ethyl]-2-(4-methylphenyl)-4,5-dioxopyrrolidin-3-ylidene]-(4-propan-2-yloxyphenyl)methanolate has a molecular weight of 422.53 g/mol, XLogP of 1.15, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-[1-[2-(dimethylazaniumyl)ethyl]-2-(4-methylphenyl)-4,5-dioxopyrrolidin-3-ylidene]-(4-propan-2-yloxyphenyl)methanolate is sourced from PubChem (CID 6389955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).