[2-(4-tert-butylphenyl)-1-[2-(dimethylazaniumyl)ethyl]-4,5-dioxopyrrolidin-3-ylidene]-(3-chloro-4-methoxyphenyl)methanolate

C26H31ClN2O4 — CID 3888770

IUPAC[2-(4-tert-butylphenyl)-1-[2-(dimethylazaniumyl)ethyl]-4,5-dioxopyrrolidin-3-ylidene]-(3-chloro-4-methoxyphenyl)methanolate
SMILESCOc1ccc(C([O-])=C2C(=O)C(=O)N(CC[NH+](C)C)C2c2ccc(C(C)(C)C)cc2)cc1Cl
InChIInChI=1S/C26H31ClN2O4/c1-26(2,3)18-10-7-16(8-11-18)22-21(24(31)25(32)29(22)14-13-28(4)5)23(30)17-9-12-20(33-6)19(27)15-17/h7-12,15,22,30H,13-14H2,1-6H3
InChIKeyHHKDCGVSUQFAQS-UHFFFAOYSA-N
MW471.00 g/mol
LogP2.01
Rot. Bonds6

About [2-(4-tert-butylphenyl)-1-[2-(dimethylazaniumyl)ethyl]-4,5-dioxopyrrolidin-3-ylidene]-(3-chloro-4-methoxyphenyl)methanolate

[2-(4-tert-butylphenyl)-1-[2-(dimethylazaniumyl)ethyl]-4,5-dioxopyrrolidin-3-ylidene]-(3-chloro-4-methoxyphenyl)methanolate (PubChem CID 3888770) has the molecular formula C26H31ClN2O4 and a molecular weight of 471.00 g/mol. Its IUPAC name is [2-(4-tert-butylphenyl)-1-[2-(dimethylazaniumyl)ethyl]-4,5-dioxopyrrolidin-3-ylidene]-(3-chloro-4-methoxyphenyl)methanolate.

Molecular Properties

Compound Name[2-(4-tert-butylphenyl)-1-[2-(dimethylazaniumyl)ethyl]-4,5-dioxopyrrolidin-3-ylidene]-(3-chloro-4-methoxyphenyl)methanolate
PubChem CID3888770
Molecular FormulaC26H31ClN2O4
Molecular Weight471.00 g/mol
Exact Mass470.20
IUPAC Name[2-(4-tert-butylphenyl)-1-[2-(dimethylazaniumyl)ethyl]-4,5-dioxopyrrolidin-3-ylidene]-(3-chloro-4-methoxyphenyl)methanolate
SMILESCOc1ccc(C([O-])=C2C(=O)C(=O)N(CC[NH+](C)C)C2c2ccc(C(C)(C)C)cc2)cc1Cl
InChIInChI=1S/C26H31ClN2O4/c1-26(2,3)18-10-7-16(8-11-18)22-21(24(31)25(32)29(22)14-13-28(4)5)23(30)17-9-12-20(33-6)19(27)15-17/h7-12,15,22,30H,13-14H2,1-6H3
InChIKeyHHKDCGVSUQFAQS-UHFFFAOYSA-N
XLogP2.01
TPSA74.11 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.00
LogP ≤ 52.01
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

(3-chloro-4-methoxyphenyl)-[2-(3-chlorophenyl)-1-[2-(dimethylazaniumyl)ethyl]-4,5-dioxopyrrolidin-3-ylidene]methanolate
CID 4005911
(3-chloro-4-methoxyphenyl)-[1-[3-(dimethylazaniumyl)propyl]-4,5-dioxo-2-pyridin-4-ylpyrrolidin-3-ylidene]methanolate
CID 4687850
(3-chloro-4-methoxyphenyl)-[1-[3-(dimethylazaniumyl)propyl]-2-(4-ethoxyphenyl)-4,5-dioxopyrrolidin-3-ylidene]methanolate
CID 3423175
(3-chloro-4-methoxyphenyl)-[1-[3-(dimethylazaniumyl)propyl]-2-(4-nitrophenyl)-4,5-dioxopyrrolidin-3-ylidene]methanolate
CID 4240254
[2-(4-tert-butylphenyl)-1-[2-(dimethylazaniumyl)ethyl]-4,5-dioxopyrrolidin-3-ylidene]-(3-fluoro-4-propan-2-yloxyphenyl)methanolate
CID 5023087
(3-chloro-4-methoxyphenyl)-[1-[2-(dimethylazaniumyl)ethyl]-2-(5-methylfuran-2-yl)-4,5-dioxopyrrolidin-3-ylidene]methanolate
CID 4537920
2-[(2S,3Z)-3-[(3-chloro-4-methoxyphenyl)-hydroxymethylidene]-2-(4-methylphenyl)-4,5-dioxopyrrolidin-1-yl]ethyl-dimethylazanium
CID 6996489
(E)-[2-(4-tert-butylphenyl)-1-[3-(diethylazaniumyl)propyl]-4,5-dioxopyrrolidin-3-ylidene]-(3-chloro-4-ethoxyphenyl)methanolate
CID 6092254
(E)-[1-[2-(dimethylazaniumyl)ethyl]-2-(4-fluorophenyl)-4,5-dioxopyrrolidin-3-ylidene]-(4-methoxy-3-methylphenyl)methanolate
CID 6084851
(E)-[1-[2-(dimethylazaniumyl)ethyl]-4,5-dioxo-2-phenylpyrrolidin-3-ylidene]-(4-methoxy-3-methylphenyl)methanolate
CID 6056892
[1-[2-(dimethylazaniumyl)ethyl]-2-(4-ethoxyphenyl)-4,5-dioxopyrrolidin-3-ylidene]-(4-methoxy-3-methylphenyl)methanolate
CID 5202758
(E)-(3-chloro-4-ethoxyphenyl)-[2-(2,5-dimethoxyphenyl)-1-[2-(dimethylazaniumyl)ethyl]-4,5-dioxopyrrolidin-3-ylidene]methanolate
CID 6277082

Frequently Asked Questions

What is the IUPAC name of [2-(4-tert-butylphenyl)-1-[2-(dimethylazaniumyl)ethyl]-4,5-dioxopyrrolidin-3-ylidene]-(3-chloro-4-methoxyphenyl)methanolate?
The IUPAC name of [2-(4-tert-butylphenyl)-1-[2-(dimethylazaniumyl)ethyl]-4,5-dioxopyrrolidin-3-ylidene]-(3-chloro-4-methoxyphenyl)methanolate (CID 3888770) is [2-(4-tert-butylphenyl)-1-[2-(dimethylazaniumyl)ethyl]-4,5-dioxopyrrolidin-3-ylidene]-(3-chloro-4-methoxyphenyl)methanolate.
What is the SMILES notation for [2-(4-tert-butylphenyl)-1-[2-(dimethylazaniumyl)ethyl]-4,5-dioxopyrrolidin-3-ylidene]-(3-chloro-4-methoxyphenyl)methanolate?
The canonical SMILES for [2-(4-tert-butylphenyl)-1-[2-(dimethylazaniumyl)ethyl]-4,5-dioxopyrrolidin-3-ylidene]-(3-chloro-4-methoxyphenyl)methanolate is COc1ccc(C([O-])=C2C(=O)C(=O)N(CC[NH+](C)C)C2c2ccc(C(C)(C)C)cc2)cc1Cl.
What is the InChIKey of [2-(4-tert-butylphenyl)-1-[2-(dimethylazaniumyl)ethyl]-4,5-dioxopyrrolidin-3-ylidene]-(3-chloro-4-methoxyphenyl)methanolate?
The InChIKey is HHKDCGVSUQFAQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31ClN2O4/c1-26(2,3)18-10-7-16(8-11-18)22-21(24(31)25(32)29(22)14-13-28(4)5)23(30)17-9-12-20(33-6)19(27)15-17/h7-12,15,22,30H,13-14H2,1-6H3.
What are the key properties of [2-(4-tert-butylphenyl)-1-[2-(dimethylazaniumyl)ethyl]-4,5-dioxopyrrolidin-3-ylidene]-(3-chloro-4-methoxyphenyl)methanolate?
[2-(4-tert-butylphenyl)-1-[2-(dimethylazaniumyl)ethyl]-4,5-dioxopyrrolidin-3-ylidene]-(3-chloro-4-methoxyphenyl)methanolate has a molecular weight of 471.00 g/mol, XLogP of 2.01, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-tert-butylphenyl)-1-[2-(dimethylazaniumyl)ethyl]-4,5-dioxopyrrolidin-3-ylidene]-(3-chloro-4-methoxyphenyl)methanolate is sourced from PubChem (CID 3888770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).