1-(5-chloro-2-methylphenyl)-3-(3-ethoxyanilino)-4-(4-methoxyphenyl)pyrrole-2,5-dione

C26H23ClN2O4 — CID 110593334

IUPAC1-(5-chloro-2-methylphenyl)-3-(3-ethoxyanilino)-4-(4-methoxyphenyl)pyrrole-2,5-dione
SMILESCCOc1cccc(NC2=C(c3ccc(OC)cc3)C(=O)N(c3cc(Cl)ccc3C)C2=O)c1
InChIInChI=1S/C26H23ClN2O4/c1-4-33-21-7-5-6-19(15-21)28-24-23(17-9-12-20(32-3)13-10-17)25(30)29(26(24)31)22-14-18(27)11-8-16(22)2/h5-15,28H,4H2,1-3H3
InChIKeyXNFSZQGKKRDBTN-UHFFFAOYSA-N
MW462.93 g/mol
LogP5.45
Rot. Bonds7

About 1-(5-chloro-2-methylphenyl)-3-(3-ethoxyanilino)-4-(4-methoxyphenyl)pyrrole-2,5-dione

1-(5-chloro-2-methylphenyl)-3-(3-ethoxyanilino)-4-(4-methoxyphenyl)pyrrole-2,5-dione (PubChem CID 110593334) has the molecular formula C26H23ClN2O4 and a molecular weight of 462.93 g/mol. Its IUPAC name is 1-(5-chloro-2-methylphenyl)-3-(3-ethoxyanilino)-4-(4-methoxyphenyl)pyrrole-2,5-dione.

Molecular Properties

Compound Name1-(5-chloro-2-methylphenyl)-3-(3-ethoxyanilino)-4-(4-methoxyphenyl)pyrrole-2,5-dione
PubChem CID110593334
Molecular FormulaC26H23ClN2O4
Molecular Weight462.93 g/mol
Exact Mass462.13
IUPAC Name1-(5-chloro-2-methylphenyl)-3-(3-ethoxyanilino)-4-(4-methoxyphenyl)pyrrole-2,5-dione
SMILESCCOc1cccc(NC2=C(c3ccc(OC)cc3)C(=O)N(c3cc(Cl)ccc3C)C2=O)c1
InChIInChI=1S/C26H23ClN2O4/c1-4-33-21-7-5-6-19(15-21)28-24-23(17-9-12-20(32-3)13-10-17)25(30)29(26(24)31)22-14-18(27)11-8-16(22)2/h5-15,28H,4H2,1-3H3
InChIKeyXNFSZQGKKRDBTN-UHFFFAOYSA-N
XLogP5.45
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.93
LogP ≤ 55.45
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-(5-chloro-2-methylphenyl)-3-(4-ethoxyanilino)-4-(4-methoxyphenyl)pyrrole-2,5-dione
CID 110593345
1-(2,5-dimethylphenyl)-3-(4-ethoxyphenyl)-4-(3-methoxyanilino)pyrrole-2,5-dione
CID 110588222
1-(5-chloro-2-methylphenyl)-3-(4-methoxyanilino)-4-(4-methoxyphenyl)pyrrole-2,5-dione
CID 110593342
3-(4-chlorophenyl)-1-(2,3-dimethylphenyl)-4-(3-ethoxyanilino)pyrrole-2,5-dione
CID 110599850
3-(3-ethoxyanilino)-1-(2-ethoxyphenyl)-4-(4-methoxyphenyl)pyrrole-2,5-dione
CID 110593295
1-(2,4-difluorophenyl)-3-(4-ethoxyphenyl)-4-(3-methoxyanilino)pyrrole-2,5-dione
CID 110588453
1-(3-chlorophenyl)-3-(3,4-dimethylphenyl)-4-(3-ethoxyanilino)pyrrole-2,5-dione
CID 110589594
1-(5-chloro-2-methylphenyl)-3-(2,5-dimethylanilino)-4-(4-methoxyphenyl)pyrrole-2,5-dione
CID 110593346
1-(2,3-dimethylphenyl)-3-(4-methoxyphenyl)-4-(3-propoxyanilino)pyrrole-2,5-dione
CID 110593462
3-(5-chloro-2-methylanilino)-4-(4-ethoxyphenyl)-1-(4-methoxyphenyl)pyrrole-2,5-dione
CID 110588182
3-(4-chlorophenyl)-1-(2,4-dimethylphenyl)-4-(3-methoxyanilino)pyrrole-2,5-dione
CID 110600057
3-(3-ethoxyanilino)-1-(2-fluorophenyl)-4-phenylpyrrole-2,5-dione
CID 110595199

Frequently Asked Questions

What is the IUPAC name of 1-(5-chloro-2-methylphenyl)-3-(3-ethoxyanilino)-4-(4-methoxyphenyl)pyrrole-2,5-dione?
The IUPAC name of 1-(5-chloro-2-methylphenyl)-3-(3-ethoxyanilino)-4-(4-methoxyphenyl)pyrrole-2,5-dione (CID 110593334) is 1-(5-chloro-2-methylphenyl)-3-(3-ethoxyanilino)-4-(4-methoxyphenyl)pyrrole-2,5-dione.
What is the SMILES notation for 1-(5-chloro-2-methylphenyl)-3-(3-ethoxyanilino)-4-(4-methoxyphenyl)pyrrole-2,5-dione?
The canonical SMILES for 1-(5-chloro-2-methylphenyl)-3-(3-ethoxyanilino)-4-(4-methoxyphenyl)pyrrole-2,5-dione is CCOc1cccc(NC2=C(c3ccc(OC)cc3)C(=O)N(c3cc(Cl)ccc3C)C2=O)c1.
What is the InChIKey of 1-(5-chloro-2-methylphenyl)-3-(3-ethoxyanilino)-4-(4-methoxyphenyl)pyrrole-2,5-dione?
The InChIKey is XNFSZQGKKRDBTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23ClN2O4/c1-4-33-21-7-5-6-19(15-21)28-24-23(17-9-12-20(32-3)13-10-17)25(30)29(26(24)31)22-14-18(27)11-8-16(22)2/h5-15,28H,4H2,1-3H3.
What are the key properties of 1-(5-chloro-2-methylphenyl)-3-(3-ethoxyanilino)-4-(4-methoxyphenyl)pyrrole-2,5-dione?
1-(5-chloro-2-methylphenyl)-3-(3-ethoxyanilino)-4-(4-methoxyphenyl)pyrrole-2,5-dione has a molecular weight of 462.93 g/mol, XLogP of 5.45, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-chloro-2-methylphenyl)-3-(3-ethoxyanilino)-4-(4-methoxyphenyl)pyrrole-2,5-dione is sourced from PubChem (CID 110593334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).