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

C25H21N3O5 — CID 110585726

IUPAC1-(2,4-dimethylphenyl)-3-(4-methoxyanilino)-4-(4-nitrophenyl)pyrrole-2,5-dione
SMILESCOc1ccc(NC2=C(c3ccc([N+](=O)[O-])cc3)C(=O)N(c3ccc(C)cc3C)C2=O)cc1
InChIInChI=1S/C25H21N3O5/c1-15-4-13-21(16(2)14-15)27-24(29)22(17-5-9-19(10-6-17)28(31)32)23(25(27)30)26-18-7-11-20(33-3)12-8-18/h4-14,26H,1-3H3
InChIKeySRZSVSQIGSYHNP-UHFFFAOYSA-N
MW443.46 g/mol
LogP4.62
Rot. Bonds6

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

1-(2,4-dimethylphenyl)-3-(4-methoxyanilino)-4-(4-nitrophenyl)pyrrole-2,5-dione (PubChem CID 110585726) has the molecular formula C25H21N3O5 and a molecular weight of 443.46 g/mol. Its IUPAC name is 1-(2,4-dimethylphenyl)-3-(4-methoxyanilino)-4-(4-nitrophenyl)pyrrole-2,5-dione.

Molecular Properties

Compound Name1-(2,4-dimethylphenyl)-3-(4-methoxyanilino)-4-(4-nitrophenyl)pyrrole-2,5-dione
PubChem CID110585726
Molecular FormulaC25H21N3O5
Molecular Weight443.46 g/mol
Exact Mass443.15
IUPAC Name1-(2,4-dimethylphenyl)-3-(4-methoxyanilino)-4-(4-nitrophenyl)pyrrole-2,5-dione
SMILESCOc1ccc(NC2=C(c3ccc([N+](=O)[O-])cc3)C(=O)N(c3ccc(C)cc3C)C2=O)cc1
InChIInChI=1S/C25H21N3O5/c1-15-4-13-21(16(2)14-15)27-24(29)22(17-5-9-19(10-6-17)28(31)32)23(25(27)30)26-18-7-11-20(33-3)12-8-18/h4-14,26H,1-3H3
InChIKeySRZSVSQIGSYHNP-UHFFFAOYSA-N
XLogP4.62
TPSA101.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.46
LogP ≤ 54.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

1-(2,4-dimethylphenyl)-3-(4-ethoxyanilino)-4-(4-methoxyphenyl)pyrrole-2,5-dione
CID 110593731
1-(2,4-dimethylphenyl)-3-(4-ethoxyphenyl)-4-(4-methoxyanilino)pyrrole-2,5-dione
CID 110588381
3-(4-methoxyanilino)-1-(2-methoxyphenyl)-4-(4-nitrophenyl)pyrrole-2,5-dione
CID 110585710
1-(2-fluorophenyl)-3-(4-methoxyanilino)-4-(4-nitrophenyl)pyrrole-2,5-dione
CID 110585528
1-(4-fluorophenyl)-3-(4-methoxyanilino)-4-(4-nitrophenyl)pyrrole-2,5-dione
CID 110585508
1-(3,4-difluorophenyl)-3-(4-methoxyanilino)-4-(4-nitrophenyl)pyrrole-2,5-dione
CID 110585779
1-(2,4-dimethylphenyl)-3-(4-fluoroanilino)-4-(4-fluorophenyl)pyrrole-2,5-dione
CID 110587374
3-(4-chlorophenyl)-1-(2,4-dimethylphenyl)-4-(3-methoxyanilino)pyrrole-2,5-dione
CID 110600057
1-(3,5-dimethylphenyl)-3-(4-ethoxyanilino)-4-(4-nitrophenyl)pyrrole-2,5-dione
CID 110585492
3-(4-fluoroanilino)-1-(3-methoxyphenyl)-4-(4-nitrophenyl)pyrrole-2,5-dione
CID 110584955
3-(4-fluoroanilino)-1-(4-methylphenyl)-4-(4-nitrophenyl)pyrrole-2,5-dione
CID 110585685
1-(5-chloro-2-methylphenyl)-3-(4-methoxyanilino)-4-(4-methoxyphenyl)pyrrole-2,5-dione
CID 110593342

Frequently Asked Questions

What is the IUPAC name of 1-(2,4-dimethylphenyl)-3-(4-methoxyanilino)-4-(4-nitrophenyl)pyrrole-2,5-dione?
The IUPAC name of 1-(2,4-dimethylphenyl)-3-(4-methoxyanilino)-4-(4-nitrophenyl)pyrrole-2,5-dione (CID 110585726) is 1-(2,4-dimethylphenyl)-3-(4-methoxyanilino)-4-(4-nitrophenyl)pyrrole-2,5-dione.
What is the SMILES notation for 1-(2,4-dimethylphenyl)-3-(4-methoxyanilino)-4-(4-nitrophenyl)pyrrole-2,5-dione?
The canonical SMILES for 1-(2,4-dimethylphenyl)-3-(4-methoxyanilino)-4-(4-nitrophenyl)pyrrole-2,5-dione is COc1ccc(NC2=C(c3ccc([N+](=O)[O-])cc3)C(=O)N(c3ccc(C)cc3C)C2=O)cc1.
What is the InChIKey of 1-(2,4-dimethylphenyl)-3-(4-methoxyanilino)-4-(4-nitrophenyl)pyrrole-2,5-dione?
The InChIKey is SRZSVSQIGSYHNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21N3O5/c1-15-4-13-21(16(2)14-15)27-24(29)22(17-5-9-19(10-6-17)28(31)32)23(25(27)30)26-18-7-11-20(33-3)12-8-18/h4-14,26H,1-3H3.
What are the key properties of 1-(2,4-dimethylphenyl)-3-(4-methoxyanilino)-4-(4-nitrophenyl)pyrrole-2,5-dione?
1-(2,4-dimethylphenyl)-3-(4-methoxyanilino)-4-(4-nitrophenyl)pyrrole-2,5-dione has a molecular weight of 443.46 g/mol, XLogP of 4.62, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,4-dimethylphenyl)-3-(4-methoxyanilino)-4-(4-nitrophenyl)pyrrole-2,5-dione is sourced from PubChem (CID 110585726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).