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

C25H21ClN2O4 — CID 110593342

IUPAC1-(5-chloro-2-methylphenyl)-3-(4-methoxyanilino)-4-(4-methoxyphenyl)pyrrole-2,5-dione
SMILESCOc1ccc(NC2=C(c3ccc(OC)cc3)C(=O)N(c3cc(Cl)ccc3C)C2=O)cc1
InChIInChI=1S/C25H21ClN2O4/c1-15-4-7-17(26)14-21(15)28-24(29)22(16-5-10-19(31-2)11-6-16)23(25(28)30)27-18-8-12-20(32-3)13-9-18/h4-14,27H,1-3H3
InChIKeyVDTGVFIEZFNNBD-UHFFFAOYSA-N
MW448.91 g/mol
LogP5.06
Rot. Bonds6

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

1-(5-chloro-2-methylphenyl)-3-(4-methoxyanilino)-4-(4-methoxyphenyl)pyrrole-2,5-dione (PubChem CID 110593342) has the molecular formula C25H21ClN2O4 and a molecular weight of 448.91 g/mol. Its IUPAC name is 1-(5-chloro-2-methylphenyl)-3-(4-methoxyanilino)-4-(4-methoxyphenyl)pyrrole-2,5-dione.

Molecular Properties

Compound Name1-(5-chloro-2-methylphenyl)-3-(4-methoxyanilino)-4-(4-methoxyphenyl)pyrrole-2,5-dione
PubChem CID110593342
Molecular FormulaC25H21ClN2O4
Molecular Weight448.91 g/mol
Exact Mass448.12
IUPAC Name1-(5-chloro-2-methylphenyl)-3-(4-methoxyanilino)-4-(4-methoxyphenyl)pyrrole-2,5-dione
SMILESCOc1ccc(NC2=C(c3ccc(OC)cc3)C(=O)N(c3cc(Cl)ccc3C)C2=O)cc1
InChIInChI=1S/C25H21ClN2O4/c1-15-4-7-17(26)14-21(15)28-24(29)22(16-5-10-19(31-2)11-6-16)23(25(28)30)27-18-8-12-20(32-3)13-9-18/h4-14,27H,1-3H3
InChIKeyVDTGVFIEZFNNBD-UHFFFAOYSA-N
XLogP5.06
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.91
LogP ≤ 55.06
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-(5-chloro-2-methylphenyl)-3-(2,5-dimethylanilino)-4-(4-methoxyphenyl)pyrrole-2,5-dione
CID 110593346
1-(5-chloro-2-methylphenyl)-3-(3-ethoxyanilino)-4-(4-methoxyphenyl)pyrrole-2,5-dione
CID 110593334
1-(2-chlorophenyl)-3-(3,4-dimethylanilino)-4-(4-methoxyphenyl)pyrrole-2,5-dione
CID 110593886
1-(3,4-dimethylphenyl)-3-(4-methoxyanilino)-4-(4-methoxyphenyl)pyrrole-2,5-dione
CID 110593384
1-(2,5-dimethylphenyl)-3-(4-methoxyphenyl)-4-(4-pyrrolidin-1-ylanilino)pyrrole-2,5-dione
CID 110593444
1-(3-chloro-2-methylphenyl)-3-(3,4-dimethylphenyl)-4-(4-methoxyanilino)pyrrole-2,5-dione
CID 110589321
3-(4-fluorophenyl)-4-(4-methoxyanilino)-1-(2-methylphenyl)pyrrole-2,5-dione
CID 110587455
3-(1,3-benzodioxol-5-ylamino)-1-(5-chloro-2-methylphenyl)-4-(4-methylphenyl)pyrrole-2,5-dione
CID 110573579
3-(4-methoxyanilino)-1-(2-methoxyphenyl)-4-(4-methoxyphenyl)pyrrole-2,5-dione
CID 110593657
3-(2,5-dimethoxyanilino)-1-(2,5-dimethylphenyl)-4-(4-methoxyphenyl)pyrrole-2,5-dione
CID 110593456
3-(3-chloro-4-methoxyanilino)-1-(2-fluorophenyl)-4-(4-methoxyphenyl)pyrrole-2,5-dione
CID 110593322

Frequently Asked Questions

What is the IUPAC name of 1-(5-chloro-2-methylphenyl)-3-(4-methoxyanilino)-4-(4-methoxyphenyl)pyrrole-2,5-dione?
The IUPAC name of 1-(5-chloro-2-methylphenyl)-3-(4-methoxyanilino)-4-(4-methoxyphenyl)pyrrole-2,5-dione (CID 110593342) is 1-(5-chloro-2-methylphenyl)-3-(4-methoxyanilino)-4-(4-methoxyphenyl)pyrrole-2,5-dione.
What is the SMILES notation for 1-(5-chloro-2-methylphenyl)-3-(4-methoxyanilino)-4-(4-methoxyphenyl)pyrrole-2,5-dione?
The canonical SMILES for 1-(5-chloro-2-methylphenyl)-3-(4-methoxyanilino)-4-(4-methoxyphenyl)pyrrole-2,5-dione is COc1ccc(NC2=C(c3ccc(OC)cc3)C(=O)N(c3cc(Cl)ccc3C)C2=O)cc1.
What is the InChIKey of 1-(5-chloro-2-methylphenyl)-3-(4-methoxyanilino)-4-(4-methoxyphenyl)pyrrole-2,5-dione?
The InChIKey is VDTGVFIEZFNNBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21ClN2O4/c1-15-4-7-17(26)14-21(15)28-24(29)22(16-5-10-19(31-2)11-6-16)23(25(28)30)27-18-8-12-20(32-3)13-9-18/h4-14,27H,1-3H3.
What are the key properties of 1-(5-chloro-2-methylphenyl)-3-(4-methoxyanilino)-4-(4-methoxyphenyl)pyrrole-2,5-dione?
1-(5-chloro-2-methylphenyl)-3-(4-methoxyanilino)-4-(4-methoxyphenyl)pyrrole-2,5-dione has a molecular weight of 448.91 g/mol, XLogP of 5.06, 6 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-(4-methoxyanilino)-4-(4-methoxyphenyl)pyrrole-2,5-dione is sourced from PubChem (CID 110593342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).