[2-(2,4-dichlorophenyl)-1-[3-(dimethylazaniumyl)propyl]-4,5-dioxopyrrolidin-3-ylidene]-(4-methoxy-3-methylphenyl)methanolate

C24H26Cl2N2O4 — CID 4005610

IUPAC[2-(2,4-dichlorophenyl)-1-[3-(dimethylazaniumyl)propyl]-4,5-dioxopyrrolidin-3-ylidene]-(4-methoxy-3-methylphenyl)methanolate
SMILESCOc1ccc(C([O-])=C2C(=O)C(=O)N(CCC[NH+](C)C)C2c2ccc(Cl)cc2Cl)cc1C
InChIInChI=1S/C24H26Cl2N2O4/c1-14-12-15(6-9-19(14)32-4)22(29)20-21(17-8-7-16(25)13-18(17)26)28(24(31)23(20)30)11-5-10-27(2)3/h6-9,12-13,21,29H,5,10-11H2,1-4H3
InChIKeyKPAVILHIMNYDNO-UHFFFAOYSA-N
MW477.39 g/mol
LogP2.07
Rot. Bonds7

About [2-(2,4-dichlorophenyl)-1-[3-(dimethylazaniumyl)propyl]-4,5-dioxopyrrolidin-3-ylidene]-(4-methoxy-3-methylphenyl)methanolate

[2-(2,4-dichlorophenyl)-1-[3-(dimethylazaniumyl)propyl]-4,5-dioxopyrrolidin-3-ylidene]-(4-methoxy-3-methylphenyl)methanolate (PubChem CID 4005610) has the molecular formula C24H26Cl2N2O4 and a molecular weight of 477.39 g/mol. Its IUPAC name is [2-(2,4-dichlorophenyl)-1-[3-(dimethylazaniumyl)propyl]-4,5-dioxopyrrolidin-3-ylidene]-(4-methoxy-3-methylphenyl)methanolate.

Molecular Properties

Compound Name[2-(2,4-dichlorophenyl)-1-[3-(dimethylazaniumyl)propyl]-4,5-dioxopyrrolidin-3-ylidene]-(4-methoxy-3-methylphenyl)methanolate
PubChem CID4005610
Molecular FormulaC24H26Cl2N2O4
Molecular Weight477.39 g/mol
Exact Mass476.13
IUPAC Name[2-(2,4-dichlorophenyl)-1-[3-(dimethylazaniumyl)propyl]-4,5-dioxopyrrolidin-3-ylidene]-(4-methoxy-3-methylphenyl)methanolate
SMILESCOc1ccc(C([O-])=C2C(=O)C(=O)N(CCC[NH+](C)C)C2c2ccc(Cl)cc2Cl)cc1C
InChIInChI=1S/C24H26Cl2N2O4/c1-14-12-15(6-9-19(14)32-4)22(29)20-21(17-8-7-16(25)13-18(17)26)28(24(31)23(20)30)11-5-10-27(2)3/h6-9,12-13,21,29H,5,10-11H2,1-4H3
InChIKeyKPAVILHIMNYDNO-UHFFFAOYSA-N
XLogP2.07
TPSA74.11 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.39
LogP ≤ 52.07
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

[2-(2,3-dimethoxyphenyl)-1-[2-(dimethylazaniumyl)ethyl]-4,5-dioxopyrrolidin-3-ylidene]-(4-methoxy-3-methylphenyl)methanolate
CID 3355159
(3,4-dimethoxyphenyl)-[2-(2,3-dimethoxyphenyl)-1-[3-(dimethylazaniumyl)propyl]-4,5-dioxopyrrolidin-3-ylidene]methanolate
CID 5201995
(3-chloro-4-methoxyphenyl)-[1-[3-(dimethylazaniumyl)propyl]-4,5-dioxo-2-pyridin-4-ylpyrrolidin-3-ylidene]methanolate
CID 4687850
(E)-[1-[2-(dimethylazaniumyl)ethyl]-4,5-dioxo-2-phenylpyrrolidin-3-ylidene]-(4-methoxy-3-methylphenyl)methanolate
CID 6056892
(3-chloro-4-methoxyphenyl)-[1-[3-(dimethylazaniumyl)propyl]-2-(4-ethoxyphenyl)-4,5-dioxopyrrolidin-3-ylidene]methanolate
CID 3423175
(4-bromophenyl)-[2-(2,5-dimethoxyphenyl)-1-[3-(dimethylazaniumyl)propyl]-4,5-dioxopyrrolidin-3-ylidene]methanolate
CID 3909105
(3-chloro-4-methoxyphenyl)-[2-(3-chlorophenyl)-1-[2-(dimethylazaniumyl)ethyl]-4,5-dioxopyrrolidin-3-ylidene]methanolate
CID 4005911
(E)-[1-[2-(dimethylazaniumyl)ethyl]-2-(4-fluorophenyl)-4,5-dioxopyrrolidin-3-ylidene]-(4-methoxy-3-methylphenyl)methanolate
CID 6084851
[1-[2-(dimethylazaniumyl)ethyl]-2-(4-ethoxyphenyl)-4,5-dioxopyrrolidin-3-ylidene]-(4-methoxy-3-methylphenyl)methanolate
CID 5202758
(4-butoxy-3-methylphenyl)-[1-[3-(dimethylazaniumyl)propyl]-4,5-dioxo-2-pyridin-4-ylpyrrolidin-3-ylidene]methanolate
CID 4685490
(3-chloro-4-methoxyphenyl)-[1-[3-(dimethylazaniumyl)propyl]-2-(4-nitrophenyl)-4,5-dioxopyrrolidin-3-ylidene]methanolate
CID 4240254
(4-chlorophenyl)-[1-[3-(dimethylazaniumyl)propyl]-2-(3-methoxy-4-propoxyphenyl)-4,5-dioxopyrrolidin-3-ylidene]methanolate
CID 4599959

Frequently Asked Questions

What is the IUPAC name of [2-(2,4-dichlorophenyl)-1-[3-(dimethylazaniumyl)propyl]-4,5-dioxopyrrolidin-3-ylidene]-(4-methoxy-3-methylphenyl)methanolate?
The IUPAC name of [2-(2,4-dichlorophenyl)-1-[3-(dimethylazaniumyl)propyl]-4,5-dioxopyrrolidin-3-ylidene]-(4-methoxy-3-methylphenyl)methanolate (CID 4005610) is [2-(2,4-dichlorophenyl)-1-[3-(dimethylazaniumyl)propyl]-4,5-dioxopyrrolidin-3-ylidene]-(4-methoxy-3-methylphenyl)methanolate.
What is the SMILES notation for [2-(2,4-dichlorophenyl)-1-[3-(dimethylazaniumyl)propyl]-4,5-dioxopyrrolidin-3-ylidene]-(4-methoxy-3-methylphenyl)methanolate?
The canonical SMILES for [2-(2,4-dichlorophenyl)-1-[3-(dimethylazaniumyl)propyl]-4,5-dioxopyrrolidin-3-ylidene]-(4-methoxy-3-methylphenyl)methanolate is COc1ccc(C([O-])=C2C(=O)C(=O)N(CCC[NH+](C)C)C2c2ccc(Cl)cc2Cl)cc1C.
What is the InChIKey of [2-(2,4-dichlorophenyl)-1-[3-(dimethylazaniumyl)propyl]-4,5-dioxopyrrolidin-3-ylidene]-(4-methoxy-3-methylphenyl)methanolate?
The InChIKey is KPAVILHIMNYDNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26Cl2N2O4/c1-14-12-15(6-9-19(14)32-4)22(29)20-21(17-8-7-16(25)13-18(17)26)28(24(31)23(20)30)11-5-10-27(2)3/h6-9,12-13,21,29H,5,10-11H2,1-4H3.
What are the key properties of [2-(2,4-dichlorophenyl)-1-[3-(dimethylazaniumyl)propyl]-4,5-dioxopyrrolidin-3-ylidene]-(4-methoxy-3-methylphenyl)methanolate?
[2-(2,4-dichlorophenyl)-1-[3-(dimethylazaniumyl)propyl]-4,5-dioxopyrrolidin-3-ylidene]-(4-methoxy-3-methylphenyl)methanolate has a molecular weight of 477.39 g/mol, XLogP of 2.07, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,4-dichlorophenyl)-1-[3-(dimethylazaniumyl)propyl]-4,5-dioxopyrrolidin-3-ylidene]-(4-methoxy-3-methylphenyl)methanolate is sourced from PubChem (CID 4005610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).