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

C25H21ClN2O3 — CID 110600057

IUPAC3-(4-chlorophenyl)-1-(2,4-dimethylphenyl)-4-(3-methoxyanilino)pyrrole-2,5-dione
SMILESCOc1cccc(NC2=C(c3ccc(Cl)cc3)C(=O)N(c3ccc(C)cc3C)C2=O)c1
InChIInChI=1S/C25H21ClN2O3/c1-15-7-12-21(16(2)13-15)28-24(29)22(17-8-10-18(26)11-9-17)23(25(28)30)27-19-5-4-6-20(14-19)31-3/h4-14,27H,1-3H3
InChIKeyVQIJPURPWCSCPQ-UHFFFAOYSA-N
MW432.91 g/mol
LogP5.36
Rot. Bonds5

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

3-(4-chlorophenyl)-1-(2,4-dimethylphenyl)-4-(3-methoxyanilino)pyrrole-2,5-dione (PubChem CID 110600057) has the molecular formula C25H21ClN2O3 and a molecular weight of 432.91 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-1-(2,4-dimethylphenyl)-4-(3-methoxyanilino)pyrrole-2,5-dione.

Molecular Properties

Compound Name3-(4-chlorophenyl)-1-(2,4-dimethylphenyl)-4-(3-methoxyanilino)pyrrole-2,5-dione
PubChem CID110600057
Molecular FormulaC25H21ClN2O3
Molecular Weight432.91 g/mol
Exact Mass432.12
IUPAC Name3-(4-chlorophenyl)-1-(2,4-dimethylphenyl)-4-(3-methoxyanilino)pyrrole-2,5-dione
SMILESCOc1cccc(NC2=C(c3ccc(Cl)cc3)C(=O)N(c3ccc(C)cc3C)C2=O)c1
InChIInChI=1S/C25H21ClN2O3/c1-15-7-12-21(16(2)13-15)28-24(29)22(17-8-10-18(26)11-9-17)23(25(28)30)27-19-5-4-6-20(14-19)31-3/h4-14,27H,1-3H3
InChIKeyVQIJPURPWCSCPQ-UHFFFAOYSA-N
XLogP5.36
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.91
LogP ≤ 55.36
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-methoxyanilino)-1-(3-methoxyphenyl)-4-(4-methylphenyl)pyrrole-2,5-dione
CID 110600222
1-(4-chlorophenyl)-3-(3,4-dimethylphenyl)-4-(3-methoxyanilino)pyrrole-2,5-dione
CID 110589573
1-(2,4-dimethylphenyl)-3-(3-ethoxyanilino)-4-(4-fluorophenyl)pyrrole-2,5-dione
CID 110587370
1-(2,5-dimethylphenyl)-3-(4-ethoxyphenyl)-4-(3-methoxyanilino)pyrrole-2,5-dione
CID 110588222
1-(2,4-difluorophenyl)-3-(4-fluorophenyl)-4-(3-methoxyanilino)pyrrole-2,5-dione
CID 110587520
3-(5-chloro-2-methylanilino)-4-(4-chlorophenyl)-1-(2,4-dimethylphenyl)pyrrole-2,5-dione
CID 110600066
1-(5-chloro-2-methylphenyl)-3-(3-ethoxyanilino)-4-(4-methoxyphenyl)pyrrole-2,5-dione
CID 110593334
3-(3-methoxyanilino)-4-(4-methoxyphenyl)-1-(3-methylphenyl)pyrrole-2,5-dione
CID 110593580
3-(3,4-dimethoxyphenyl)-4-(3-methoxyanilino)-1-(2-methylphenyl)pyrrole-2,5-dione
CID 110597268
1-(2,4-dimethylphenyl)-3-(4-ethoxyphenyl)-4-(4-methoxyanilino)pyrrole-2,5-dione
CID 110588381
1-(2,4-dimethylphenyl)-3-(4-ethoxyanilino)-4-(4-methoxyphenyl)pyrrole-2,5-dione
CID 110593731
3-(4-chlorophenyl)-1-(2,3-dimethylphenyl)-4-(3-ethoxyanilino)pyrrole-2,5-dione
CID 110599850

Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)-1-(2,4-dimethylphenyl)-4-(3-methoxyanilino)pyrrole-2,5-dione?
The IUPAC name of 3-(4-chlorophenyl)-1-(2,4-dimethylphenyl)-4-(3-methoxyanilino)pyrrole-2,5-dione (CID 110600057) is 3-(4-chlorophenyl)-1-(2,4-dimethylphenyl)-4-(3-methoxyanilino)pyrrole-2,5-dione.
What is the SMILES notation for 3-(4-chlorophenyl)-1-(2,4-dimethylphenyl)-4-(3-methoxyanilino)pyrrole-2,5-dione?
The canonical SMILES for 3-(4-chlorophenyl)-1-(2,4-dimethylphenyl)-4-(3-methoxyanilino)pyrrole-2,5-dione is COc1cccc(NC2=C(c3ccc(Cl)cc3)C(=O)N(c3ccc(C)cc3C)C2=O)c1.
What is the InChIKey of 3-(4-chlorophenyl)-1-(2,4-dimethylphenyl)-4-(3-methoxyanilino)pyrrole-2,5-dione?
The InChIKey is VQIJPURPWCSCPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21ClN2O3/c1-15-7-12-21(16(2)13-15)28-24(29)22(17-8-10-18(26)11-9-17)23(25(28)30)27-19-5-4-6-20(14-19)31-3/h4-14,27H,1-3H3.
What are the key properties of 3-(4-chlorophenyl)-1-(2,4-dimethylphenyl)-4-(3-methoxyanilino)pyrrole-2,5-dione?
3-(4-chlorophenyl)-1-(2,4-dimethylphenyl)-4-(3-methoxyanilino)pyrrole-2,5-dione has a molecular weight of 432.91 g/mol, XLogP of 5.36, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)-1-(2,4-dimethylphenyl)-4-(3-methoxyanilino)pyrrole-2,5-dione is sourced from PubChem (CID 110600057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).