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

C27H26N2O5 — CID 110597242

IUPAC3-(3,4-dimethoxyphenyl)-4-(3-ethoxyanilino)-1-(4-methylphenyl)pyrrole-2,5-dione
SMILESCCOc1cccc(NC2=C(c3ccc(OC)c(OC)c3)C(=O)N(c3ccc(C)cc3)C2=O)c1
InChIInChI=1S/C27H26N2O5/c1-5-34-21-8-6-7-19(16-21)28-25-24(18-11-14-22(32-3)23(15-18)33-4)26(30)29(27(25)31)20-12-9-17(2)10-13-20/h6-16,28H,5H2,1-4H3
InChIKeyNBDYRIPROCYPNZ-UHFFFAOYSA-N
MW458.51 g/mol
LogP4.81
Rot. Bonds8

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

3-(3,4-dimethoxyphenyl)-4-(3-ethoxyanilino)-1-(4-methylphenyl)pyrrole-2,5-dione (PubChem CID 110597242) has the molecular formula C27H26N2O5 and a molecular weight of 458.51 g/mol. Its IUPAC name is 3-(3,4-dimethoxyphenyl)-4-(3-ethoxyanilino)-1-(4-methylphenyl)pyrrole-2,5-dione.

Molecular Properties

Compound Name3-(3,4-dimethoxyphenyl)-4-(3-ethoxyanilino)-1-(4-methylphenyl)pyrrole-2,5-dione
PubChem CID110597242
Molecular FormulaC27H26N2O5
Molecular Weight458.51 g/mol
Exact Mass458.18
IUPAC Name3-(3,4-dimethoxyphenyl)-4-(3-ethoxyanilino)-1-(4-methylphenyl)pyrrole-2,5-dione
SMILESCCOc1cccc(NC2=C(c3ccc(OC)c(OC)c3)C(=O)N(c3ccc(C)cc3)C2=O)c1
InChIInChI=1S/C27H26N2O5/c1-5-34-21-8-6-7-19(16-21)28-25-24(18-11-14-22(32-3)23(15-18)33-4)26(30)29(27(25)31)20-12-9-17(2)10-13-20/h6-16,28H,5H2,1-4H3
InChIKeyNBDYRIPROCYPNZ-UHFFFAOYSA-N
XLogP4.81
TPSA77.10 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.51
LogP ≤ 54.81
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-(3,4-dimethoxyphenyl)-1-phenyl-4-(3-propoxyanilino)pyrrole-2,5-dione
CID 110597204
3-anilino-4-(3,4-dimethoxyphenyl)-1-(4-methylphenyl)pyrrole-2,5-dione
CID 110597256
3-(3-ethoxyanilino)-1-(4-ethoxyphenyl)-4-(4-fluorophenyl)pyrrole-2,5-dione
CID 110586919
3-(3-ethoxyanilino)-1-(4-ethoxyphenyl)-4-phenylpyrrole-2,5-dione
CID 110595355
1-(3-ethoxyphenyl)-3-(4-methoxyanilino)-4-(4-methylphenyl)pyrrole-2,5-dione
CID 110600258
3-(2-methoxyphenyl)-1-(4-methylphenyl)-4-(3-propoxyanilino)pyrrole-2,5-dione
CID 110598397
3-(4-ethoxyphenyl)-4-(3-methoxyanilino)-1-(3-methylphenyl)pyrrole-2,5-dione
CID 110588314
1-(3-chlorophenyl)-3-(3,4-dimethylphenyl)-4-(3-ethoxyanilino)pyrrole-2,5-dione
CID 110589594
3-(3,4-dimethoxyphenyl)-4-(3-ethoxyanilino)-1-prop-2-enylpyrrole-2,5-dione
CID 110597088
3-(2,5-dimethoxyanilino)-4-(4-ethoxyphenyl)-1-(4-methylphenyl)pyrrole-2,5-dione
CID 110588350
3-(3-methoxyanilino)-1-(3-methoxyphenyl)-4-(4-methylphenyl)pyrrole-2,5-dione
CID 110600222
3-(3,4-dimethylanilino)-4-(4-ethoxyphenyl)-1-(4-methylphenyl)pyrrole-2,5-dione
CID 110588349

Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dimethoxyphenyl)-4-(3-ethoxyanilino)-1-(4-methylphenyl)pyrrole-2,5-dione?
The IUPAC name of 3-(3,4-dimethoxyphenyl)-4-(3-ethoxyanilino)-1-(4-methylphenyl)pyrrole-2,5-dione (CID 110597242) is 3-(3,4-dimethoxyphenyl)-4-(3-ethoxyanilino)-1-(4-methylphenyl)pyrrole-2,5-dione.
What is the SMILES notation for 3-(3,4-dimethoxyphenyl)-4-(3-ethoxyanilino)-1-(4-methylphenyl)pyrrole-2,5-dione?
The canonical SMILES for 3-(3,4-dimethoxyphenyl)-4-(3-ethoxyanilino)-1-(4-methylphenyl)pyrrole-2,5-dione is CCOc1cccc(NC2=C(c3ccc(OC)c(OC)c3)C(=O)N(c3ccc(C)cc3)C2=O)c1.
What is the InChIKey of 3-(3,4-dimethoxyphenyl)-4-(3-ethoxyanilino)-1-(4-methylphenyl)pyrrole-2,5-dione?
The InChIKey is NBDYRIPROCYPNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N2O5/c1-5-34-21-8-6-7-19(16-21)28-25-24(18-11-14-22(32-3)23(15-18)33-4)26(30)29(27(25)31)20-12-9-17(2)10-13-20/h6-16,28H,5H2,1-4H3.
What are the key properties of 3-(3,4-dimethoxyphenyl)-4-(3-ethoxyanilino)-1-(4-methylphenyl)pyrrole-2,5-dione?
3-(3,4-dimethoxyphenyl)-4-(3-ethoxyanilino)-1-(4-methylphenyl)pyrrole-2,5-dione has a molecular weight of 458.51 g/mol, XLogP of 4.81, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dimethoxyphenyl)-4-(3-ethoxyanilino)-1-(4-methylphenyl)pyrrole-2,5-dione is sourced from PubChem (CID 110597242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).