3-(2,5-dimethoxyanilino)-4-(3,4-dimethylphenyl)-1-(4-methoxyphenyl)pyrrole-2,5-dione

C27H26N2O5 — CID 110589399

IUPAC3-(2,5-dimethoxyanilino)-4-(3,4-dimethylphenyl)-1-(4-methoxyphenyl)pyrrole-2,5-dione
SMILESCOc1ccc(N2C(=O)C(Nc3cc(OC)ccc3OC)=C(c3ccc(C)c(C)c3)C2=O)cc1
InChIInChI=1S/C27H26N2O5/c1-16-6-7-18(14-17(16)2)24-25(28-22-15-21(33-4)12-13-23(22)34-5)27(31)29(26(24)30)19-8-10-20(32-3)11-9-19/h6-15,28H,1-5H3
InChIKeyRLKPKHZNRGVMOJ-UHFFFAOYSA-N
MW458.51 g/mol
LogP4.73
Rot. Bonds7

About 3-(2,5-dimethoxyanilino)-4-(3,4-dimethylphenyl)-1-(4-methoxyphenyl)pyrrole-2,5-dione

3-(2,5-dimethoxyanilino)-4-(3,4-dimethylphenyl)-1-(4-methoxyphenyl)pyrrole-2,5-dione (PubChem CID 110589399) has the molecular formula C27H26N2O5 and a molecular weight of 458.51 g/mol. Its IUPAC name is 3-(2,5-dimethoxyanilino)-4-(3,4-dimethylphenyl)-1-(4-methoxyphenyl)pyrrole-2,5-dione.

Molecular Properties

Compound Name3-(2,5-dimethoxyanilino)-4-(3,4-dimethylphenyl)-1-(4-methoxyphenyl)pyrrole-2,5-dione
PubChem CID110589399
Molecular FormulaC27H26N2O5
Molecular Weight458.51 g/mol
Exact Mass458.18
IUPAC Name3-(2,5-dimethoxyanilino)-4-(3,4-dimethylphenyl)-1-(4-methoxyphenyl)pyrrole-2,5-dione
SMILESCOc1ccc(N2C(=O)C(Nc3cc(OC)ccc3OC)=C(c3ccc(C)c(C)c3)C2=O)cc1
InChIInChI=1S/C27H26N2O5/c1-16-6-7-18(14-17(16)2)24-25(28-22-15-21(33-4)12-13-23(22)34-5)27(31)29(26(24)30)19-8-10-20(32-3)11-9-19/h6-15,28H,1-5H3
InChIKeyRLKPKHZNRGVMOJ-UHFFFAOYSA-N
XLogP4.73
TPSA77.10 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.51
LogP ≤ 54.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

3-(2,5-dimethoxyanilino)-4-(3,4-dimethylphenyl)-1-(4-fluorophenyl)pyrrole-2,5-dione
CID 110589306
1-(4-chlorophenyl)-3-(2,5-dimethoxyanilino)-4-(3,4-dimethylphenyl)pyrrole-2,5-dione
CID 110589585
3-(2,5-dimethoxyanilino)-1-(3-methoxyphenyl)-4-(4-methoxyphenyl)pyrrole-2,5-dione
CID 110592520
3-(2,5-dimethoxyanilino)-4-(4-ethoxyphenyl)-1-(4-methylphenyl)pyrrole-2,5-dione
CID 110588350
3-(2,5-dimethoxyanilino)-1-(2,5-dimethylphenyl)-4-(4-methoxyphenyl)pyrrole-2,5-dione
CID 110593456
3-(2,5-dimethoxyanilino)-4-(3,4-dimethylphenyl)-1-(2-methylpropyl)pyrrole-2,5-dione
CID 110589099
3-(2,5-dimethoxyanilino)-4-(3,4-dimethylphenyl)-1-propylpyrrole-2,5-dione
CID 110588848
3-[4-(dimethylamino)anilino]-4-(3,4-dimethylphenyl)-1-(4-methoxyphenyl)pyrrole-2,5-dione
CID 110589388
1-(3,4-dimethylphenyl)-3-(4-methoxyanilino)-4-(4-methoxyphenyl)pyrrole-2,5-dione
CID 110593384
3-(4-chlorophenyl)-4-(2,5-dimethoxyanilino)-1-(3,5-dimethylphenyl)pyrrole-2,5-dione
CID 110599669
3-(2,5-dimethoxyanilino)-4-phenyl-1-(4-propan-2-yloxyphenyl)pyrrole-2,5-dione
CID 110595679
1-(4-chlorophenyl)-3-(3,5-dimethoxyanilino)-4-(3,4-dimethylphenyl)pyrrole-2,5-dione
CID 110589572

Frequently Asked Questions

What is the IUPAC name of 3-(2,5-dimethoxyanilino)-4-(3,4-dimethylphenyl)-1-(4-methoxyphenyl)pyrrole-2,5-dione?
The IUPAC name of 3-(2,5-dimethoxyanilino)-4-(3,4-dimethylphenyl)-1-(4-methoxyphenyl)pyrrole-2,5-dione (CID 110589399) is 3-(2,5-dimethoxyanilino)-4-(3,4-dimethylphenyl)-1-(4-methoxyphenyl)pyrrole-2,5-dione.
What is the SMILES notation for 3-(2,5-dimethoxyanilino)-4-(3,4-dimethylphenyl)-1-(4-methoxyphenyl)pyrrole-2,5-dione?
The canonical SMILES for 3-(2,5-dimethoxyanilino)-4-(3,4-dimethylphenyl)-1-(4-methoxyphenyl)pyrrole-2,5-dione is COc1ccc(N2C(=O)C(Nc3cc(OC)ccc3OC)=C(c3ccc(C)c(C)c3)C2=O)cc1.
What is the InChIKey of 3-(2,5-dimethoxyanilino)-4-(3,4-dimethylphenyl)-1-(4-methoxyphenyl)pyrrole-2,5-dione?
The InChIKey is RLKPKHZNRGVMOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N2O5/c1-16-6-7-18(14-17(16)2)24-25(28-22-15-21(33-4)12-13-23(22)34-5)27(31)29(26(24)30)19-8-10-20(32-3)11-9-19/h6-15,28H,1-5H3.
What are the key properties of 3-(2,5-dimethoxyanilino)-4-(3,4-dimethylphenyl)-1-(4-methoxyphenyl)pyrrole-2,5-dione?
3-(2,5-dimethoxyanilino)-4-(3,4-dimethylphenyl)-1-(4-methoxyphenyl)pyrrole-2,5-dione has a molecular weight of 458.51 g/mol, XLogP of 4.73, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,5-dimethoxyanilino)-4-(3,4-dimethylphenyl)-1-(4-methoxyphenyl)pyrrole-2,5-dione is sourced from PubChem (CID 110589399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).