3-(3,4-dichloroanilino)-1-[(4-methoxyphenyl)methyl]-4-(4-methylpyridin-1-ium-1-yl)pyrrole-2,5-dione

C24H20Cl2N3O3+ — CID 2781143

IUPAC3-(3,4-dichloroanilino)-1-[(4-methoxyphenyl)methyl]-4-(4-methylpyridin-1-ium-1-yl)pyrrole-2,5-dione
SMILESCOc1ccc(CN2C(=O)C(Nc3ccc(Cl)c(Cl)c3)=C([n+]3ccc(C)cc3)C2=O)cc1
InChIInChI=1S/C24H19Cl2N3O3/c1-15-9-11-28(12-10-15)22-21(27-17-5-8-19(25)20(26)13-17)23(30)29(24(22)31)14-16-3-6-18(32-2)7-4-16/h3-13H,14H2,1-2H3/p+1
InChIKeyCEWALDUVULBWGL-UHFFFAOYSA-O
MW469.35 g/mol
LogP4.45
Rot. Bonds6

About 3-(3,4-dichloroanilino)-1-[(4-methoxyphenyl)methyl]-4-(4-methylpyridin-1-ium-1-yl)pyrrole-2,5-dione

3-(3,4-dichloroanilino)-1-[(4-methoxyphenyl)methyl]-4-(4-methylpyridin-1-ium-1-yl)pyrrole-2,5-dione (PubChem CID 2781143) has the molecular formula C24H20Cl2N3O3+ and a molecular weight of 469.35 g/mol. Its IUPAC name is 3-(3,4-dichloroanilino)-1-[(4-methoxyphenyl)methyl]-4-(4-methylpyridin-1-ium-1-yl)pyrrole-2,5-dione.

Molecular Properties

Compound Name3-(3,4-dichloroanilino)-1-[(4-methoxyphenyl)methyl]-4-(4-methylpyridin-1-ium-1-yl)pyrrole-2,5-dione
PubChem CID2781143
Molecular FormulaC24H20Cl2N3O3+
Molecular Weight469.35 g/mol
Exact Mass468.09
IUPAC Name3-(3,4-dichloroanilino)-1-[(4-methoxyphenyl)methyl]-4-(4-methylpyridin-1-ium-1-yl)pyrrole-2,5-dione
SMILESCOc1ccc(CN2C(=O)C(Nc3ccc(Cl)c(Cl)c3)=C([n+]3ccc(C)cc3)C2=O)cc1
InChIInChI=1S/C24H19Cl2N3O3/c1-15-9-11-28(12-10-15)22-21(27-17-5-8-19(25)20(26)13-17)23(30)29(24(22)31)14-16-3-6-18(32-2)7-4-16/h3-13H,14H2,1-2H3/p+1
InChIKeyCEWALDUVULBWGL-UHFFFAOYSA-O
XLogP4.45
TPSA62.52 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.35
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

3-(4-methoxyanilino)-1-[(4-methoxyphenyl)methyl]-4-(4-methylphenyl)pyrrole-2,5-dione
CID 110600407
ethyl 4-[[1-[(4-methoxyphenyl)methyl]-2,5-dioxo-4-pyridin-1-ium-1-ylpyrrol-3-yl]amino]benzoate
CID 2781141
3-(4-methoxyanilino)-4-(4-methoxyphenyl)-1-[(4-methoxyphenyl)methyl]pyrrole-2,5-dione
CID 110592605
3-(3-methoxyanilino)-4-(4-methoxyphenyl)-1-[(4-methoxyphenyl)methyl]pyrrole-2,5-dione
CID 110592596
3-(3-ethoxyanilino)-4-(4-methoxyphenyl)-1-[(4-methylphenyl)methyl]pyrrole-2,5-dione
CID 110592647
1-[(4-methoxyphenyl)methyl]-3-(4-methylphenyl)-4-(4-pyrrolidin-1-ylanilino)pyrrole-2,5-dione
CID 110600397
3,4-dibromo-1-[(4-methoxyphenyl)methyl]pyrrole-2,5-dione
CID 10761993
1-benzyl-3-(3-chloro-4-methoxyanilino)-4-(4,6-dimethylpyrimidin-2-yl)sulfanylpyrrole-2,5-dione
CID 1194828
3-(3-chloro-4-methoxyanilino)-1-[(2-chlorophenyl)methyl]-4-(4-methylphenyl)pyrrole-2,5-dione
CID 110600444
3-(3-chloro-4-methoxyanilino)-1-[(4-chlorophenyl)methyl]-4-phenylpyrrole-2,5-dione
CID 110594252
3-(4-ethylanilino)-4-(4-methylphenyl)-1-[(4-methylphenyl)methyl]pyrrole-2,5-dione
CID 110600475
3-(4-methoxyanilino)-4-(4-methoxyphenyl)-1-(pyridin-3-ylmethyl)pyrrole-2,5-dione
CID 110592736

Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dichloroanilino)-1-[(4-methoxyphenyl)methyl]-4-(4-methylpyridin-1-ium-1-yl)pyrrole-2,5-dione?
The IUPAC name of 3-(3,4-dichloroanilino)-1-[(4-methoxyphenyl)methyl]-4-(4-methylpyridin-1-ium-1-yl)pyrrole-2,5-dione (CID 2781143) is 3-(3,4-dichloroanilino)-1-[(4-methoxyphenyl)methyl]-4-(4-methylpyridin-1-ium-1-yl)pyrrole-2,5-dione.
What is the SMILES notation for 3-(3,4-dichloroanilino)-1-[(4-methoxyphenyl)methyl]-4-(4-methylpyridin-1-ium-1-yl)pyrrole-2,5-dione?
The canonical SMILES for 3-(3,4-dichloroanilino)-1-[(4-methoxyphenyl)methyl]-4-(4-methylpyridin-1-ium-1-yl)pyrrole-2,5-dione is COc1ccc(CN2C(=O)C(Nc3ccc(Cl)c(Cl)c3)=C([n+]3ccc(C)cc3)C2=O)cc1.
What is the InChIKey of 3-(3,4-dichloroanilino)-1-[(4-methoxyphenyl)methyl]-4-(4-methylpyridin-1-ium-1-yl)pyrrole-2,5-dione?
The InChIKey is CEWALDUVULBWGL-UHFFFAOYSA-O. The full InChI is InChI=1S/C24H19Cl2N3O3/c1-15-9-11-28(12-10-15)22-21(27-17-5-8-19(25)20(26)13-17)23(30)29(24(22)31)14-16-3-6-18(32-2)7-4-16/h3-13H,14H2,1-2H3/p+1.
What are the key properties of 3-(3,4-dichloroanilino)-1-[(4-methoxyphenyl)methyl]-4-(4-methylpyridin-1-ium-1-yl)pyrrole-2,5-dione?
3-(3,4-dichloroanilino)-1-[(4-methoxyphenyl)methyl]-4-(4-methylpyridin-1-ium-1-yl)pyrrole-2,5-dione has a molecular weight of 469.35 g/mol, XLogP of 4.45, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dichloroanilino)-1-[(4-methoxyphenyl)methyl]-4-(4-methylpyridin-1-ium-1-yl)pyrrole-2,5-dione is sourced from PubChem (CID 2781143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).