(4-bromophenyl)-[2-(2,5-dimethoxyphenyl)-1-[3-(dimethylazaniumyl)propyl]-4,5-dioxopyrrolidin-3-ylidene]methanolate

C24H27BrN2O5 — CID 3909105

IUPAC(4-bromophenyl)-[2-(2,5-dimethoxyphenyl)-1-[3-(dimethylazaniumyl)propyl]-4,5-dioxopyrrolidin-3-ylidene]methanolate
SMILESCOc1ccc(OC)c(C2C(=C([O-])c3ccc(Br)cc3)C(=O)C(=O)N2CCC[NH+](C)C)c1
InChIInChI=1S/C24H27BrN2O5/c1-26(2)12-5-13-27-21(18-14-17(31-3)10-11-19(18)32-4)20(23(29)24(27)30)22(28)15-6-8-16(25)9-7-15/h6-11,14,21,28H,5,12-13H2,1-4H3
InChIKeyHKHDWGJMJHHCJK-UHFFFAOYSA-N
MW503.39 g/mol
LogP1.22
Rot. Bonds8

About (4-bromophenyl)-[2-(2,5-dimethoxyphenyl)-1-[3-(dimethylazaniumyl)propyl]-4,5-dioxopyrrolidin-3-ylidene]methanolate

(4-bromophenyl)-[2-(2,5-dimethoxyphenyl)-1-[3-(dimethylazaniumyl)propyl]-4,5-dioxopyrrolidin-3-ylidene]methanolate (PubChem CID 3909105) has the molecular formula C24H27BrN2O5 and a molecular weight of 503.39 g/mol. Its IUPAC name is (4-bromophenyl)-[2-(2,5-dimethoxyphenyl)-1-[3-(dimethylazaniumyl)propyl]-4,5-dioxopyrrolidin-3-ylidene]methanolate.

Molecular Properties

Compound Name(4-bromophenyl)-[2-(2,5-dimethoxyphenyl)-1-[3-(dimethylazaniumyl)propyl]-4,5-dioxopyrrolidin-3-ylidene]methanolate
PubChem CID3909105
Molecular FormulaC24H27BrN2O5
Molecular Weight503.39 g/mol
Exact Mass502.11
IUPAC Name(4-bromophenyl)-[2-(2,5-dimethoxyphenyl)-1-[3-(dimethylazaniumyl)propyl]-4,5-dioxopyrrolidin-3-ylidene]methanolate
SMILESCOc1ccc(OC)c(C2C(=C([O-])c3ccc(Br)cc3)C(=O)C(=O)N2CCC[NH+](C)C)c1
InChIInChI=1S/C24H27BrN2O5/c1-26(2)12-5-13-27-21(18-14-17(31-3)10-11-19(18)32-4)20(23(29)24(27)30)22(28)15-6-8-16(25)9-7-15/h6-11,14,21,28H,5,12-13H2,1-4H3
InChIKeyHKHDWGJMJHHCJK-UHFFFAOYSA-N
XLogP1.22
TPSA83.34 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.39
LogP ≤ 51.22
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

(4-bromophenyl)-[1-[3-(dimethylazaniumyl)propyl]-2-(4-ethoxy-3-methoxyphenyl)-4,5-dioxopyrrolidin-3-ylidene]methanolate
CID 3296547
(4-butoxyphenyl)-[1-[3-(dimethylazaniumyl)propyl]-2-(2-methoxyphenyl)-4,5-dioxopyrrolidin-3-ylidene]methanolate
CID 4918041
(E)-(3-chloro-4-ethoxyphenyl)-[2-(2,5-dimethoxyphenyl)-1-[2-(dimethylazaniumyl)ethyl]-4,5-dioxopyrrolidin-3-ylidene]methanolate
CID 6277082
[2-(2,5-dimethoxyphenyl)-1-[2-(dimethylazaniumyl)ethyl]-4,5-dioxopyrrolidin-3-ylidene]-(3-fluoro-4-propan-2-yloxyphenyl)methanolate
CID 3532378
[2-(2,5-dimethoxyphenyl)-1-[3-(dimethylazaniumyl)propyl]-4,5-dioxopyrrolidin-3-ylidene]-(5-methoxycarbonyl-2,4-dimethyl-1H-pyrrol-3-yl)methanolate
CID 3934984
(3,4-dimethoxyphenyl)-[2-(2,3-dimethoxyphenyl)-1-[3-(dimethylazaniumyl)propyl]-4,5-dioxopyrrolidin-3-ylidene]methanolate
CID 5201995
[2-(2,4-dichlorophenyl)-1-[3-(dimethylazaniumyl)propyl]-4,5-dioxopyrrolidin-3-ylidene]-(4-methoxy-3-methylphenyl)methanolate
CID 4005610
(E)-[1-[3-(dimethylazaniumyl)propyl]-2-(3-methoxyphenyl)-4,5-dioxopyrrolidin-3-ylidene]-(4-propan-2-yloxyphenyl)methanolate
CID 6066049
(4Z)-4-[(4-bromophenyl)-hydroxymethylidene]-1-[3-(dibutylamino)propyl]-5-(2,5-dimethoxyphenyl)pyrrolidine-2,3-dione
CID 17038365
[2-(3,4-dimethoxyphenyl)-1-[3-(dimethylazaniumyl)propyl]-4,5-dioxopyrrolidin-3-ylidene]-pyridin-4-ylmethanolate
CID 5134030
(3-chloro-4-methoxyphenyl)-[1-[3-(dimethylazaniumyl)propyl]-2-(4-ethoxyphenyl)-4,5-dioxopyrrolidin-3-ylidene]methanolate
CID 3423175
[1-[3-(dimethylazaniumyl)propyl]-2-(4-ethoxy-3-methoxyphenyl)-4,5-dioxopyrrolidin-3-ylidene]-(4-methoxy-2-methylphenyl)methanolate
CID 4567020

Frequently Asked Questions

What is the IUPAC name of (4-bromophenyl)-[2-(2,5-dimethoxyphenyl)-1-[3-(dimethylazaniumyl)propyl]-4,5-dioxopyrrolidin-3-ylidene]methanolate?
The IUPAC name of (4-bromophenyl)-[2-(2,5-dimethoxyphenyl)-1-[3-(dimethylazaniumyl)propyl]-4,5-dioxopyrrolidin-3-ylidene]methanolate (CID 3909105) is (4-bromophenyl)-[2-(2,5-dimethoxyphenyl)-1-[3-(dimethylazaniumyl)propyl]-4,5-dioxopyrrolidin-3-ylidene]methanolate.
What is the SMILES notation for (4-bromophenyl)-[2-(2,5-dimethoxyphenyl)-1-[3-(dimethylazaniumyl)propyl]-4,5-dioxopyrrolidin-3-ylidene]methanolate?
The canonical SMILES for (4-bromophenyl)-[2-(2,5-dimethoxyphenyl)-1-[3-(dimethylazaniumyl)propyl]-4,5-dioxopyrrolidin-3-ylidene]methanolate is COc1ccc(OC)c(C2C(=C([O-])c3ccc(Br)cc3)C(=O)C(=O)N2CCC[NH+](C)C)c1.
What is the InChIKey of (4-bromophenyl)-[2-(2,5-dimethoxyphenyl)-1-[3-(dimethylazaniumyl)propyl]-4,5-dioxopyrrolidin-3-ylidene]methanolate?
The InChIKey is HKHDWGJMJHHCJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27BrN2O5/c1-26(2)12-5-13-27-21(18-14-17(31-3)10-11-19(18)32-4)20(23(29)24(27)30)22(28)15-6-8-16(25)9-7-15/h6-11,14,21,28H,5,12-13H2,1-4H3.
What are the key properties of (4-bromophenyl)-[2-(2,5-dimethoxyphenyl)-1-[3-(dimethylazaniumyl)propyl]-4,5-dioxopyrrolidin-3-ylidene]methanolate?
(4-bromophenyl)-[2-(2,5-dimethoxyphenyl)-1-[3-(dimethylazaniumyl)propyl]-4,5-dioxopyrrolidin-3-ylidene]methanolate has a molecular weight of 503.39 g/mol, XLogP of 1.22, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-bromophenyl)-[2-(2,5-dimethoxyphenyl)-1-[3-(dimethylazaniumyl)propyl]-4,5-dioxopyrrolidin-3-ylidene]methanolate is sourced from PubChem (CID 3909105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).