(3-chloro-4-methoxyphenyl)-[1-[3-(dimethylazaniumyl)propyl]-2-(4-ethoxyphenyl)-4,5-dioxopyrrolidin-3-ylidene]methanolate

C25H29ClN2O5 — CID 3423175

IUPAC(3-chloro-4-methoxyphenyl)-[1-[3-(dimethylazaniumyl)propyl]-2-(4-ethoxyphenyl)-4,5-dioxopyrrolidin-3-ylidene]methanolate
SMILESCCOc1ccc(C2C(=C([O-])c3ccc(OC)c(Cl)c3)C(=O)C(=O)N2CCC[NH+](C)C)cc1
InChIInChI=1S/C25H29ClN2O5/c1-5-33-18-10-7-16(8-11-18)22-21(23(29)17-9-12-20(32-4)19(26)15-17)24(30)25(31)28(22)14-6-13-27(2)3/h7-12,15,22,29H,5-6,13-14H2,1-4H3
InChIKeyBJZRWPGFDZNSBL-UHFFFAOYSA-N
MW472.97 g/mol
LogP1.51
Rot. Bonds9

About (3-chloro-4-methoxyphenyl)-[1-[3-(dimethylazaniumyl)propyl]-2-(4-ethoxyphenyl)-4,5-dioxopyrrolidin-3-ylidene]methanolate

(3-chloro-4-methoxyphenyl)-[1-[3-(dimethylazaniumyl)propyl]-2-(4-ethoxyphenyl)-4,5-dioxopyrrolidin-3-ylidene]methanolate (PubChem CID 3423175) has the molecular formula C25H29ClN2O5 and a molecular weight of 472.97 g/mol. Its IUPAC name is (3-chloro-4-methoxyphenyl)-[1-[3-(dimethylazaniumyl)propyl]-2-(4-ethoxyphenyl)-4,5-dioxopyrrolidin-3-ylidene]methanolate.

Molecular Properties

Compound Name(3-chloro-4-methoxyphenyl)-[1-[3-(dimethylazaniumyl)propyl]-2-(4-ethoxyphenyl)-4,5-dioxopyrrolidin-3-ylidene]methanolate
PubChem CID3423175
Molecular FormulaC25H29ClN2O5
Molecular Weight472.97 g/mol
Exact Mass472.18
IUPAC Name(3-chloro-4-methoxyphenyl)-[1-[3-(dimethylazaniumyl)propyl]-2-(4-ethoxyphenyl)-4,5-dioxopyrrolidin-3-ylidene]methanolate
SMILESCCOc1ccc(C2C(=C([O-])c3ccc(OC)c(Cl)c3)C(=O)C(=O)N2CCC[NH+](C)C)cc1
InChIInChI=1S/C25H29ClN2O5/c1-5-33-18-10-7-16(8-11-18)22-21(23(29)17-9-12-20(32-4)19(26)15-17)24(30)25(31)28(22)14-6-13-27(2)3/h7-12,15,22,29H,5-6,13-14H2,1-4H3
InChIKeyBJZRWPGFDZNSBL-UHFFFAOYSA-N
XLogP1.51
TPSA83.34 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.97
LogP ≤ 51.51
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

(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-nitrophenyl)-4,5-dioxopyrrolidin-3-ylidene]methanolate
CID 4240254
[1-[3-(dimethylazaniumyl)propyl]-2-(4-ethoxyphenyl)-4,5-dioxopyrrolidin-3-ylidene]-(3-methoxyphenyl)methanolate
CID 4032263
[1-[2-(dimethylazaniumyl)ethyl]-2-(4-ethoxyphenyl)-4,5-dioxopyrrolidin-3-ylidene]-(4-methoxy-3-methylphenyl)methanolate
CID 5202758
(E)-[1-[2-(dimethylazaniumyl)ethyl]-2-(4-ethoxy-3-methoxyphenyl)-4,5-dioxopyrrolidin-3-ylidene]-(4-ethoxyphenyl)methanolate
CID 6177202
[2-(4-tert-butylphenyl)-1-[2-(dimethylazaniumyl)ethyl]-4,5-dioxopyrrolidin-3-ylidene]-(3-chloro-4-methoxyphenyl)methanolate
CID 3888770
(E)-(3-chloro-4-ethoxyphenyl)-[2-(2,5-dimethoxyphenyl)-1-[2-(dimethylazaniumyl)ethyl]-4,5-dioxopyrrolidin-3-ylidene]methanolate
CID 6277082
(4-bromophenyl)-[1-[3-(dimethylazaniumyl)propyl]-2-(4-ethoxy-3-methoxyphenyl)-4,5-dioxopyrrolidin-3-ylidene]methanolate
CID 3296547
(E)-(3-chloro-4-ethoxyphenyl)-[1-[3-(diethylazaniumyl)propyl]-2-(4-methylphenyl)-4,5-dioxopyrrolidin-3-ylidene]methanolate
CID 6286746
(3-chloro-4-ethoxyphenyl)-[1-[3-(diethylazaniumyl)propyl]-2-(4-methoxycarbonylphenyl)-4,5-dioxopyrrolidin-3-ylidene]methanolate
CID 3924854
[1-[3-(dimethylazaniumyl)propyl]-2-(4-ethoxy-3-methoxyphenyl)-4,5-dioxopyrrolidin-3-ylidene]-(4-methoxy-2-methylphenyl)methanolate
CID 4567020
(3-chloro-4-methoxyphenyl)-[2-(3-chlorophenyl)-1-[2-(dimethylazaniumyl)ethyl]-4,5-dioxopyrrolidin-3-ylidene]methanolate
CID 4005911

Frequently Asked Questions

What is the IUPAC name of (3-chloro-4-methoxyphenyl)-[1-[3-(dimethylazaniumyl)propyl]-2-(4-ethoxyphenyl)-4,5-dioxopyrrolidin-3-ylidene]methanolate?
The IUPAC name of (3-chloro-4-methoxyphenyl)-[1-[3-(dimethylazaniumyl)propyl]-2-(4-ethoxyphenyl)-4,5-dioxopyrrolidin-3-ylidene]methanolate (CID 3423175) is (3-chloro-4-methoxyphenyl)-[1-[3-(dimethylazaniumyl)propyl]-2-(4-ethoxyphenyl)-4,5-dioxopyrrolidin-3-ylidene]methanolate.
What is the SMILES notation for (3-chloro-4-methoxyphenyl)-[1-[3-(dimethylazaniumyl)propyl]-2-(4-ethoxyphenyl)-4,5-dioxopyrrolidin-3-ylidene]methanolate?
The canonical SMILES for (3-chloro-4-methoxyphenyl)-[1-[3-(dimethylazaniumyl)propyl]-2-(4-ethoxyphenyl)-4,5-dioxopyrrolidin-3-ylidene]methanolate is CCOc1ccc(C2C(=C([O-])c3ccc(OC)c(Cl)c3)C(=O)C(=O)N2CCC[NH+](C)C)cc1.
What is the InChIKey of (3-chloro-4-methoxyphenyl)-[1-[3-(dimethylazaniumyl)propyl]-2-(4-ethoxyphenyl)-4,5-dioxopyrrolidin-3-ylidene]methanolate?
The InChIKey is BJZRWPGFDZNSBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29ClN2O5/c1-5-33-18-10-7-16(8-11-18)22-21(23(29)17-9-12-20(32-4)19(26)15-17)24(30)25(31)28(22)14-6-13-27(2)3/h7-12,15,22,29H,5-6,13-14H2,1-4H3.
What are the key properties of (3-chloro-4-methoxyphenyl)-[1-[3-(dimethylazaniumyl)propyl]-2-(4-ethoxyphenyl)-4,5-dioxopyrrolidin-3-ylidene]methanolate?
(3-chloro-4-methoxyphenyl)-[1-[3-(dimethylazaniumyl)propyl]-2-(4-ethoxyphenyl)-4,5-dioxopyrrolidin-3-ylidene]methanolate has a molecular weight of 472.97 g/mol, XLogP of 1.51, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-chloro-4-methoxyphenyl)-[1-[3-(dimethylazaniumyl)propyl]-2-(4-ethoxyphenyl)-4,5-dioxopyrrolidin-3-ylidene]methanolate is sourced from PubChem (CID 3423175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).