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

C26H32N2O5 — CID 6066049

IUPAC(E)-[1-[3-(dimethylazaniumyl)propyl]-2-(3-methoxyphenyl)-4,5-dioxopyrrolidin-3-ylidene]-(4-propan-2-yloxyphenyl)methanolate
SMILESCOc1cccc(C2/C(=C(\[O-])c3ccc(OC(C)C)cc3)C(=O)C(=O)N2CCC[NH+](C)C)c1
InChIInChI=1S/C26H32N2O5/c1-17(2)33-20-12-10-18(11-13-20)24(29)22-23(19-8-6-9-21(16-19)32-5)28(26(31)25(22)30)15-7-14-27(3)4/h6,8-13,16-17,23,29H,7,14-15H2,1-5H3/b24-22+
InChIKeyYUQWSSNVUYHDAN-ZNTNEXAZSA-N
MW452.55 g/mol
LogP1.24
Rot. Bonds9

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

(E)-[1-[3-(dimethylazaniumyl)propyl]-2-(3-methoxyphenyl)-4,5-dioxopyrrolidin-3-ylidene]-(4-propan-2-yloxyphenyl)methanolate (PubChem CID 6066049) has the molecular formula C26H32N2O5 and a molecular weight of 452.55 g/mol. Its IUPAC name is (E)-[1-[3-(dimethylazaniumyl)propyl]-2-(3-methoxyphenyl)-4,5-dioxopyrrolidin-3-ylidene]-(4-propan-2-yloxyphenyl)methanolate.

Molecular Properties

Compound Name(E)-[1-[3-(dimethylazaniumyl)propyl]-2-(3-methoxyphenyl)-4,5-dioxopyrrolidin-3-ylidene]-(4-propan-2-yloxyphenyl)methanolate
PubChem CID6066049
Molecular FormulaC26H32N2O5
Molecular Weight452.55 g/mol
Exact Mass452.23
IUPAC Name(E)-[1-[3-(dimethylazaniumyl)propyl]-2-(3-methoxyphenyl)-4,5-dioxopyrrolidin-3-ylidene]-(4-propan-2-yloxyphenyl)methanolate
SMILESCOc1cccc(C2/C(=C(\[O-])c3ccc(OC(C)C)cc3)C(=O)C(=O)N2CCC[NH+](C)C)c1
InChIInChI=1S/C26H32N2O5/c1-17(2)33-20-12-10-18(11-13-20)24(29)22-23(19-8-6-9-21(16-19)32-5)28(26(31)25(22)30)15-7-14-27(3)4/h6,8-13,16-17,23,29H,7,14-15H2,1-5H3/b24-22+
InChIKeyYUQWSSNVUYHDAN-ZNTNEXAZSA-N
XLogP1.24
TPSA83.34 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.55
LogP ≤ 51.24
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-(dimethylazaniumyl)ethyl]-4,5-dioxo-2-(3-phenoxyphenyl)pyrrolidin-3-ylidene]-(4-propan-2-yloxyphenyl)methanolate
CID 6230247
(E)-[1-[3-(dimethylazaniumyl)propyl]-4,5-dioxo-2-pyridin-4-ylpyrrolidin-3-ylidene]-(4-propan-2-yloxyphenyl)methanolate
CID 6238319
(E)-[1-[3-(dimethylazaniumyl)propyl]-2-(4-ethylphenyl)-4,5-dioxopyrrolidin-3-ylidene]-(4-propan-2-yloxyphenyl)methanolate
CID 44664757
[2-(3,4-diethoxyphenyl)-1-[3-(dimethylazaniumyl)propyl]-4,5-dioxopyrrolidin-3-ylidene]-(4-propan-2-yloxyphenyl)methanolate
CID 5091940
(E)-[1-[3-(diethylazaniumyl)propyl]-4,5-dioxo-2-(4-propan-2-yloxyphenyl)pyrrolidin-3-ylidene]-(4-methoxyphenyl)methanolate
CID 6381577
[1-[3-(dimethylazaniumyl)propyl]-4,5-dioxo-2-pyridin-4-ylpyrrolidin-3-ylidene]-(3-methoxyphenyl)methanolate
CID 3538832
[1-[3-(dimethylazaniumyl)propyl]-2-(4-ethoxyphenyl)-4,5-dioxopyrrolidin-3-ylidene]-(3-methoxyphenyl)methanolate
CID 4032263
[1-[2-(dimethylazaniumyl)ethyl]-4,5-dioxo-2-(4-propan-2-yloxyphenyl)pyrrolidin-3-ylidene]-phenylmethanolate
CID 5134816
(E)-[1-[3-(dimethylazaniumyl)propyl]-2-(5-methylfuran-2-yl)-4,5-dioxopyrrolidin-3-ylidene]-(4-propan-2-yloxyphenyl)methanolate
CID 6377907
[1-[3-(diethylazaniumyl)propyl]-4,5-dioxo-2-(4-propan-2-yloxyphenyl)pyrrolidin-3-ylidene]-(4-propan-2-yloxyphenyl)methanolate
CID 5238257
[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

Frequently Asked Questions

What is the IUPAC name of (E)-[1-[3-(dimethylazaniumyl)propyl]-2-(3-methoxyphenyl)-4,5-dioxopyrrolidin-3-ylidene]-(4-propan-2-yloxyphenyl)methanolate?
The IUPAC name of (E)-[1-[3-(dimethylazaniumyl)propyl]-2-(3-methoxyphenyl)-4,5-dioxopyrrolidin-3-ylidene]-(4-propan-2-yloxyphenyl)methanolate (CID 6066049) is (E)-[1-[3-(dimethylazaniumyl)propyl]-2-(3-methoxyphenyl)-4,5-dioxopyrrolidin-3-ylidene]-(4-propan-2-yloxyphenyl)methanolate.
What is the SMILES notation for (E)-[1-[3-(dimethylazaniumyl)propyl]-2-(3-methoxyphenyl)-4,5-dioxopyrrolidin-3-ylidene]-(4-propan-2-yloxyphenyl)methanolate?
The canonical SMILES for (E)-[1-[3-(dimethylazaniumyl)propyl]-2-(3-methoxyphenyl)-4,5-dioxopyrrolidin-3-ylidene]-(4-propan-2-yloxyphenyl)methanolate is COc1cccc(C2/C(=C(\[O-])c3ccc(OC(C)C)cc3)C(=O)C(=O)N2CCC[NH+](C)C)c1.
What is the InChIKey of (E)-[1-[3-(dimethylazaniumyl)propyl]-2-(3-methoxyphenyl)-4,5-dioxopyrrolidin-3-ylidene]-(4-propan-2-yloxyphenyl)methanolate?
The InChIKey is YUQWSSNVUYHDAN-ZNTNEXAZSA-N. The full InChI is InChI=1S/C26H32N2O5/c1-17(2)33-20-12-10-18(11-13-20)24(29)22-23(19-8-6-9-21(16-19)32-5)28(26(31)25(22)30)15-7-14-27(3)4/h6,8-13,16-17,23,29H,7,14-15H2,1-5H3/b24-22+.
What are the key properties of (E)-[1-[3-(dimethylazaniumyl)propyl]-2-(3-methoxyphenyl)-4,5-dioxopyrrolidin-3-ylidene]-(4-propan-2-yloxyphenyl)methanolate?
(E)-[1-[3-(dimethylazaniumyl)propyl]-2-(3-methoxyphenyl)-4,5-dioxopyrrolidin-3-ylidene]-(4-propan-2-yloxyphenyl)methanolate has a molecular weight of 452.55 g/mol, XLogP of 1.24, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-[1-[3-(dimethylazaniumyl)propyl]-2-(3-methoxyphenyl)-4,5-dioxopyrrolidin-3-ylidene]-(4-propan-2-yloxyphenyl)methanolate is sourced from PubChem (CID 6066049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).