3-(3-chloro-2-methylanilino)-4-(4-ethoxyphenyl)-1-(3-methylphenyl)pyrrole-2,5-dione

C26H23ClN2O3 — CID 110588321

IUPAC3-(3-chloro-2-methylanilino)-4-(4-ethoxyphenyl)-1-(3-methylphenyl)pyrrole-2,5-dione
SMILESCCOc1ccc(C2=C(Nc3cccc(Cl)c3C)C(=O)N(c3cccc(C)c3)C2=O)cc1
InChIInChI=1S/C26H23ClN2O3/c1-4-32-20-13-11-18(12-14-20)23-24(28-22-10-6-9-21(27)17(22)3)26(31)29(25(23)30)19-8-5-7-16(2)15-19/h5-15,28H,4H2,1-3H3
InChIKeyWPRFLWBNSOXXJR-UHFFFAOYSA-N
MW446.93 g/mol
LogP5.75
Rot. Bonds6

About 3-(3-chloro-2-methylanilino)-4-(4-ethoxyphenyl)-1-(3-methylphenyl)pyrrole-2,5-dione

3-(3-chloro-2-methylanilino)-4-(4-ethoxyphenyl)-1-(3-methylphenyl)pyrrole-2,5-dione (PubChem CID 110588321) has the molecular formula C26H23ClN2O3 and a molecular weight of 446.93 g/mol. Its IUPAC name is 3-(3-chloro-2-methylanilino)-4-(4-ethoxyphenyl)-1-(3-methylphenyl)pyrrole-2,5-dione.

Molecular Properties

Compound Name3-(3-chloro-2-methylanilino)-4-(4-ethoxyphenyl)-1-(3-methylphenyl)pyrrole-2,5-dione
PubChem CID110588321
Molecular FormulaC26H23ClN2O3
Molecular Weight446.93 g/mol
Exact Mass446.14
IUPAC Name3-(3-chloro-2-methylanilino)-4-(4-ethoxyphenyl)-1-(3-methylphenyl)pyrrole-2,5-dione
SMILESCCOc1ccc(C2=C(Nc3cccc(Cl)c3C)C(=O)N(c3cccc(C)c3)C2=O)cc1
InChIInChI=1S/C26H23ClN2O3/c1-4-32-20-13-11-18(12-14-20)23-24(28-22-10-6-9-21(27)17(22)3)26(31)29(25(23)30)19-8-5-7-16(2)15-19/h5-15,28H,4H2,1-3H3
InChIKeyWPRFLWBNSOXXJR-UHFFFAOYSA-N
XLogP5.75
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.93
LogP ≤ 55.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(3-chloro-2-methylanilino)-1-(4-chlorophenyl)-4-(4-ethoxyphenyl)pyrrole-2,5-dione
CID 110588286
3-anilino-4-(4-ethoxyphenyl)-1-(3-methylphenyl)pyrrole-2,5-dione
CID 110588333
3-(3-chloro-2-methylanilino)-4-(4-ethoxyphenyl)-1-(2-fluorophenyl)pyrrole-2,5-dione
CID 110588162
3-(4-chlorophenyl)-4-(2,3-dimethylanilino)-1-(4-ethoxyphenyl)pyrrole-2,5-dione
CID 110599825
1-(4-chlorophenyl)-3-(2,3-dimethylanilino)-4-(4-ethoxyphenyl)pyrrole-2,5-dione
CID 110588294
3-(4-ethoxyphenyl)-4-(3-methoxyanilino)-1-(3-methylphenyl)pyrrole-2,5-dione
CID 110588314
3-anilino-1-(3-chlorophenyl)-4-(4-ethoxyphenyl)pyrrole-2,5-dione
CID 110588311
1-(3-chlorophenyl)-3-(4-chlorophenyl)-4-(4-ethoxyanilino)pyrrole-2,5-dione
CID 110599927
3-(2,3-dimethylanilino)-4-(4-ethoxyphenyl)-1-(4-propan-2-ylphenyl)pyrrole-2,5-dione
CID 110588396
3-(2,3-dimethylanilino)-4-(3,4-dimethylphenyl)-1-(3-ethoxyphenyl)pyrrole-2,5-dione
CID 110588547
3-(3-chloro-2-methylanilino)-4-(3,4-dimethylphenyl)-1-(3-methoxyphenyl)pyrrole-2,5-dione
CID 110588520
3-(4-chlorophenyl)-4-(3,5-dimethylanilino)-1-(3-ethoxyphenyl)pyrrole-2,5-dione
CID 110599000

Frequently Asked Questions

What is the IUPAC name of 3-(3-chloro-2-methylanilino)-4-(4-ethoxyphenyl)-1-(3-methylphenyl)pyrrole-2,5-dione?
The IUPAC name of 3-(3-chloro-2-methylanilino)-4-(4-ethoxyphenyl)-1-(3-methylphenyl)pyrrole-2,5-dione (CID 110588321) is 3-(3-chloro-2-methylanilino)-4-(4-ethoxyphenyl)-1-(3-methylphenyl)pyrrole-2,5-dione.
What is the SMILES notation for 3-(3-chloro-2-methylanilino)-4-(4-ethoxyphenyl)-1-(3-methylphenyl)pyrrole-2,5-dione?
The canonical SMILES for 3-(3-chloro-2-methylanilino)-4-(4-ethoxyphenyl)-1-(3-methylphenyl)pyrrole-2,5-dione is CCOc1ccc(C2=C(Nc3cccc(Cl)c3C)C(=O)N(c3cccc(C)c3)C2=O)cc1.
What is the InChIKey of 3-(3-chloro-2-methylanilino)-4-(4-ethoxyphenyl)-1-(3-methylphenyl)pyrrole-2,5-dione?
The InChIKey is WPRFLWBNSOXXJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23ClN2O3/c1-4-32-20-13-11-18(12-14-20)23-24(28-22-10-6-9-21(27)17(22)3)26(31)29(25(23)30)19-8-5-7-16(2)15-19/h5-15,28H,4H2,1-3H3.
What are the key properties of 3-(3-chloro-2-methylanilino)-4-(4-ethoxyphenyl)-1-(3-methylphenyl)pyrrole-2,5-dione?
3-(3-chloro-2-methylanilino)-4-(4-ethoxyphenyl)-1-(3-methylphenyl)pyrrole-2,5-dione has a molecular weight of 446.93 g/mol, XLogP of 5.75, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chloro-2-methylanilino)-4-(4-ethoxyphenyl)-1-(3-methylphenyl)pyrrole-2,5-dione is sourced from PubChem (CID 110588321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).