3-(4-chlorophenyl)-4-(3,5-dimethylanilino)-1-(3-ethoxyphenyl)pyrrole-2,5-dione

C26H23ClN2O3 — CID 110599000

IUPAC3-(4-chlorophenyl)-4-(3,5-dimethylanilino)-1-(3-ethoxyphenyl)pyrrole-2,5-dione
SMILESCCOc1cccc(N2C(=O)C(Nc3cc(C)cc(C)c3)=C(c3ccc(Cl)cc3)C2=O)c1
InChIInChI=1S/C26H23ClN2O3/c1-4-32-22-7-5-6-21(15-22)29-25(30)23(18-8-10-19(27)11-9-18)24(26(29)31)28-20-13-16(2)12-17(3)14-20/h5-15,28H,4H2,1-3H3
InChIKeyLBTMBFJQVYGVDY-UHFFFAOYSA-N
MW446.93 g/mol
LogP5.75
Rot. Bonds6

About 3-(4-chlorophenyl)-4-(3,5-dimethylanilino)-1-(3-ethoxyphenyl)pyrrole-2,5-dione

3-(4-chlorophenyl)-4-(3,5-dimethylanilino)-1-(3-ethoxyphenyl)pyrrole-2,5-dione (PubChem CID 110599000) has the molecular formula C26H23ClN2O3 and a molecular weight of 446.93 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-4-(3,5-dimethylanilino)-1-(3-ethoxyphenyl)pyrrole-2,5-dione.

Molecular Properties

Compound Name3-(4-chlorophenyl)-4-(3,5-dimethylanilino)-1-(3-ethoxyphenyl)pyrrole-2,5-dione
PubChem CID110599000
Molecular FormulaC26H23ClN2O3
Molecular Weight446.93 g/mol
Exact Mass446.14
IUPAC Name3-(4-chlorophenyl)-4-(3,5-dimethylanilino)-1-(3-ethoxyphenyl)pyrrole-2,5-dione
SMILESCCOc1cccc(N2C(=O)C(Nc3cc(C)cc(C)c3)=C(c3ccc(Cl)cc3)C2=O)c1
InChIInChI=1S/C26H23ClN2O3/c1-4-32-22-7-5-6-21(15-22)29-25(30)23(18-8-10-19(27)11-9-18)24(26(29)31)28-20-13-16(2)12-17(3)14-20/h5-15,28H,4H2,1-3H3
InChIKeyLBTMBFJQVYGVDY-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-anilino-4-(4-chlorophenyl)-1-(3-ethoxyphenyl)pyrrole-2,5-dione
CID 110599011
1-(3-chlorophenyl)-3-(4-chlorophenyl)-4-(4-ethoxyanilino)pyrrole-2,5-dione
CID 110599927
1-(3-ethoxyphenyl)-3-(4-methoxyanilino)-4-(4-methylphenyl)pyrrole-2,5-dione
CID 110600258
1-(3-chlorophenyl)-3-(3,5-dimethylanilino)-4-(4-methoxyphenyl)pyrrole-2,5-dione
CID 110593552
3-(3,5-dimethylanilino)-1-(3-methoxyphenyl)-4-(4-methylphenyl)pyrrole-2,5-dione
CID 110600229
3-anilino-1-(3-chlorophenyl)-4-(4-ethoxyphenyl)pyrrole-2,5-dione
CID 110588311
1-(3-chlorophenyl)-3-(3,4-dimethylphenyl)-4-(3-ethoxyanilino)pyrrole-2,5-dione
CID 110589594
3-(4-chlorophenyl)-4-(4-ethoxyanilino)-1-(4-methylphenyl)pyrrole-2,5-dione
CID 110599987
3-(3,5-dimethylanilino)-4-(4-ethoxyphenyl)-1-(4-propan-2-ylphenyl)pyrrole-2,5-dione
CID 110588390
1-(3,5-dimethylphenyl)-3-(4-ethoxyanilino)-4-(4-ethoxyphenyl)pyrrole-2,5-dione
CID 110588130
3-(4-chlorophenyl)-1-(2,3-dimethylphenyl)-4-(3-ethoxyanilino)pyrrole-2,5-dione
CID 110599850
3-anilino-4-(4-ethoxyphenyl)-1-(3-methylphenyl)pyrrole-2,5-dione
CID 110588333

Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)-4-(3,5-dimethylanilino)-1-(3-ethoxyphenyl)pyrrole-2,5-dione?
The IUPAC name of 3-(4-chlorophenyl)-4-(3,5-dimethylanilino)-1-(3-ethoxyphenyl)pyrrole-2,5-dione (CID 110599000) is 3-(4-chlorophenyl)-4-(3,5-dimethylanilino)-1-(3-ethoxyphenyl)pyrrole-2,5-dione.
What is the SMILES notation for 3-(4-chlorophenyl)-4-(3,5-dimethylanilino)-1-(3-ethoxyphenyl)pyrrole-2,5-dione?
The canonical SMILES for 3-(4-chlorophenyl)-4-(3,5-dimethylanilino)-1-(3-ethoxyphenyl)pyrrole-2,5-dione is CCOc1cccc(N2C(=O)C(Nc3cc(C)cc(C)c3)=C(c3ccc(Cl)cc3)C2=O)c1.
What is the InChIKey of 3-(4-chlorophenyl)-4-(3,5-dimethylanilino)-1-(3-ethoxyphenyl)pyrrole-2,5-dione?
The InChIKey is LBTMBFJQVYGVDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23ClN2O3/c1-4-32-22-7-5-6-21(15-22)29-25(30)23(18-8-10-19(27)11-9-18)24(26(29)31)28-20-13-16(2)12-17(3)14-20/h5-15,28H,4H2,1-3H3.
What are the key properties of 3-(4-chlorophenyl)-4-(3,5-dimethylanilino)-1-(3-ethoxyphenyl)pyrrole-2,5-dione?
3-(4-chlorophenyl)-4-(3,5-dimethylanilino)-1-(3-ethoxyphenyl)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-(4-chlorophenyl)-4-(3,5-dimethylanilino)-1-(3-ethoxyphenyl)pyrrole-2,5-dione is sourced from PubChem (CID 110599000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).