1-(4-chlorophenyl)-3-(3,5-dimethoxyanilino)-4-(3,4-dimethylphenyl)pyrrole-2,5-dione

C26H23ClN2O4 — CID 110589572

IUPAC1-(4-chlorophenyl)-3-(3,5-dimethoxyanilino)-4-(3,4-dimethylphenyl)pyrrole-2,5-dione
SMILESCOc1cc(NC2=C(c3ccc(C)c(C)c3)C(=O)N(c3ccc(Cl)cc3)C2=O)cc(OC)c1
InChIInChI=1S/C26H23ClN2O4/c1-15-5-6-17(11-16(15)2)23-24(28-19-12-21(32-3)14-22(13-19)33-4)26(31)29(25(23)30)20-9-7-18(27)8-10-20/h5-14,28H,1-4H3
InChIKeyBLTAIVQXKXAKMQ-UHFFFAOYSA-N
MW462.93 g/mol
LogP5.37
Rot. Bonds6

About 1-(4-chlorophenyl)-3-(3,5-dimethoxyanilino)-4-(3,4-dimethylphenyl)pyrrole-2,5-dione

1-(4-chlorophenyl)-3-(3,5-dimethoxyanilino)-4-(3,4-dimethylphenyl)pyrrole-2,5-dione (PubChem CID 110589572) has the molecular formula C26H23ClN2O4 and a molecular weight of 462.93 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-3-(3,5-dimethoxyanilino)-4-(3,4-dimethylphenyl)pyrrole-2,5-dione.

Molecular Properties

Compound Name1-(4-chlorophenyl)-3-(3,5-dimethoxyanilino)-4-(3,4-dimethylphenyl)pyrrole-2,5-dione
PubChem CID110589572
Molecular FormulaC26H23ClN2O4
Molecular Weight462.93 g/mol
Exact Mass462.13
IUPAC Name1-(4-chlorophenyl)-3-(3,5-dimethoxyanilino)-4-(3,4-dimethylphenyl)pyrrole-2,5-dione
SMILESCOc1cc(NC2=C(c3ccc(C)c(C)c3)C(=O)N(c3ccc(Cl)cc3)C2=O)cc(OC)c1
InChIInChI=1S/C26H23ClN2O4/c1-15-5-6-17(11-16(15)2)23-24(28-19-12-21(32-3)14-22(13-19)33-4)26(31)29(25(23)30)20-9-7-18(27)8-10-20/h5-14,28H,1-4H3
InChIKeyBLTAIVQXKXAKMQ-UHFFFAOYSA-N
XLogP5.37
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.93
LogP ≤ 55.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-(4-chlorophenyl)-3-(3,4-dimethylphenyl)-4-(3-methoxyanilino)pyrrole-2,5-dione
CID 110589573
1-(4-chlorophenyl)-3-(2,5-dimethoxyanilino)-4-(3,4-dimethylphenyl)pyrrole-2,5-dione
CID 110589585
1-(4-chlorophenyl)-3-(3,4-dimethylphenyl)-4-(4-fluoroanilino)pyrrole-2,5-dione
CID 110589576
3-(5-chloro-2-methylanilino)-1-(4-chlorophenyl)-4-(3,4-dimethylphenyl)pyrrole-2,5-dione
CID 110589582
3-[4-(dimethylamino)anilino]-4-(3,4-dimethylphenyl)-1-(4-methoxyphenyl)pyrrole-2,5-dione
CID 110589388
3-(3,5-dimethoxyanilino)-1-(4-fluorophenyl)-4-(4-methoxyphenyl)pyrrole-2,5-dione
CID 110593256
1-(3,4-dimethylphenyl)-3-(4-methoxyanilino)-4-(4-methoxyphenyl)pyrrole-2,5-dione
CID 110593384
3-(2,5-dimethoxyanilino)-4-(3,4-dimethylphenyl)-1-(4-methoxyphenyl)pyrrole-2,5-dione
CID 110589399
3-(3,4-dimethylanilino)-4-(4-fluorophenyl)-1-(4-methoxyphenyl)pyrrole-2,5-dione
CID 110586847
3-(2,5-dimethoxyanilino)-4-(3,4-dimethylphenyl)-1-(4-fluorophenyl)pyrrole-2,5-dione
CID 110589306
3-anilino-4-(3,4-dimethylphenyl)-1-(3-methoxyphenyl)pyrrole-2,5-dione
CID 110588532
3-(5-chloro-2-methylanilino)-4-(3,4-dimethoxyphenyl)-1-(4-methylphenyl)pyrrole-2,5-dione
CID 110597249

Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-3-(3,5-dimethoxyanilino)-4-(3,4-dimethylphenyl)pyrrole-2,5-dione?
The IUPAC name of 1-(4-chlorophenyl)-3-(3,5-dimethoxyanilino)-4-(3,4-dimethylphenyl)pyrrole-2,5-dione (CID 110589572) is 1-(4-chlorophenyl)-3-(3,5-dimethoxyanilino)-4-(3,4-dimethylphenyl)pyrrole-2,5-dione.
What is the SMILES notation for 1-(4-chlorophenyl)-3-(3,5-dimethoxyanilino)-4-(3,4-dimethylphenyl)pyrrole-2,5-dione?
The canonical SMILES for 1-(4-chlorophenyl)-3-(3,5-dimethoxyanilino)-4-(3,4-dimethylphenyl)pyrrole-2,5-dione is COc1cc(NC2=C(c3ccc(C)c(C)c3)C(=O)N(c3ccc(Cl)cc3)C2=O)cc(OC)c1.
What is the InChIKey of 1-(4-chlorophenyl)-3-(3,5-dimethoxyanilino)-4-(3,4-dimethylphenyl)pyrrole-2,5-dione?
The InChIKey is BLTAIVQXKXAKMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23ClN2O4/c1-15-5-6-17(11-16(15)2)23-24(28-19-12-21(32-3)14-22(13-19)33-4)26(31)29(25(23)30)20-9-7-18(27)8-10-20/h5-14,28H,1-4H3.
What are the key properties of 1-(4-chlorophenyl)-3-(3,5-dimethoxyanilino)-4-(3,4-dimethylphenyl)pyrrole-2,5-dione?
1-(4-chlorophenyl)-3-(3,5-dimethoxyanilino)-4-(3,4-dimethylphenyl)pyrrole-2,5-dione has a molecular weight of 462.93 g/mol, XLogP of 5.37, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-3-(3,5-dimethoxyanilino)-4-(3,4-dimethylphenyl)pyrrole-2,5-dione is sourced from PubChem (CID 110589572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).