3-(3,4-dimethoxyphenyl)-1-phenyl-4-(3-propoxyanilino)pyrrole-2,5-dione

C27H26N2O5 — CID 110597204

IUPAC3-(3,4-dimethoxyphenyl)-1-phenyl-4-(3-propoxyanilino)pyrrole-2,5-dione
SMILESCCCOc1cccc(NC2=C(c3ccc(OC)c(OC)c3)C(=O)N(c3ccccc3)C2=O)c1
InChIInChI=1S/C27H26N2O5/c1-4-15-34-21-12-8-9-19(17-21)28-25-24(18-13-14-22(32-2)23(16-18)33-3)26(30)29(27(25)31)20-10-6-5-7-11-20/h5-14,16-17,28H,4,15H2,1-3H3
InChIKeyPINQCAWXHAIALA-UHFFFAOYSA-N
MW458.51 g/mol
LogP4.89
Rot. Bonds9

About 3-(3,4-dimethoxyphenyl)-1-phenyl-4-(3-propoxyanilino)pyrrole-2,5-dione

3-(3,4-dimethoxyphenyl)-1-phenyl-4-(3-propoxyanilino)pyrrole-2,5-dione (PubChem CID 110597204) has the molecular formula C27H26N2O5 and a molecular weight of 458.51 g/mol. Its IUPAC name is 3-(3,4-dimethoxyphenyl)-1-phenyl-4-(3-propoxyanilino)pyrrole-2,5-dione.

Molecular Properties

Compound Name3-(3,4-dimethoxyphenyl)-1-phenyl-4-(3-propoxyanilino)pyrrole-2,5-dione
PubChem CID110597204
Molecular FormulaC27H26N2O5
Molecular Weight458.51 g/mol
Exact Mass458.18
IUPAC Name3-(3,4-dimethoxyphenyl)-1-phenyl-4-(3-propoxyanilino)pyrrole-2,5-dione
SMILESCCCOc1cccc(NC2=C(c3ccc(OC)c(OC)c3)C(=O)N(c3ccccc3)C2=O)c1
InChIInChI=1S/C27H26N2O5/c1-4-15-34-21-12-8-9-19(17-21)28-25-24(18-13-14-22(32-2)23(16-18)33-3)26(30)29(27(25)31)20-10-6-5-7-11-20/h5-14,16-17,28H,4,15H2,1-3H3
InChIKeyPINQCAWXHAIALA-UHFFFAOYSA-N
XLogP4.89
TPSA77.10 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.51
LogP ≤ 54.89
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)-4-(3-ethoxyanilino)-1-(4-methylphenyl)pyrrole-2,5-dione
CID 110597242
1-(3-methoxyphenyl)-3-(4-methoxyphenyl)-4-(3-propoxyanilino)pyrrole-2,5-dione
CID 110592505
3-(2-methoxyphenyl)-1-(4-methylphenyl)-4-(3-propoxyanilino)pyrrole-2,5-dione
CID 110598397
3-anilino-4-phenyl-1-(3-propoxyphenyl)pyrrole-2,5-dione
CID 110593914
3-(3,4-dimethoxyphenyl)-4-(3-fluoroanilino)-1-phenylpyrrole-2,5-dione
CID 110597211
3-(4-methoxyanilino)-4-phenyl-1-(3-propoxyphenyl)pyrrole-2,5-dione
CID 110593907
1-(4-chlorophenyl)-3-(2-methoxyphenyl)-4-(3-propoxyanilino)pyrrole-2,5-dione
CID 110598305
3-(3,4-dimethoxyphenyl)-1-phenyl-4-[3-(trifluoromethyl)anilino]pyrrole-2,5-dione
CID 110597215
3-(3,4-dimethylphenyl)-4-(3-fluoroanilino)-1-(3-propoxyphenyl)pyrrole-2,5-dione
CID 110588504
3-anilino-4-(3,4-dimethoxyphenyl)-1-(4-methylphenyl)pyrrole-2,5-dione
CID 110597256
3-(3,4-dimethylanilino)-4-(4-methylphenyl)-1-(3-propoxyphenyl)pyrrole-2,5-dione
CID 110600196
3-(4-chlorophenyl)-1-(3-fluorophenyl)-4-(3-propoxyanilino)pyrrole-2,5-dione
CID 110599632

Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dimethoxyphenyl)-1-phenyl-4-(3-propoxyanilino)pyrrole-2,5-dione?
The IUPAC name of 3-(3,4-dimethoxyphenyl)-1-phenyl-4-(3-propoxyanilino)pyrrole-2,5-dione (CID 110597204) is 3-(3,4-dimethoxyphenyl)-1-phenyl-4-(3-propoxyanilino)pyrrole-2,5-dione.
What is the SMILES notation for 3-(3,4-dimethoxyphenyl)-1-phenyl-4-(3-propoxyanilino)pyrrole-2,5-dione?
The canonical SMILES for 3-(3,4-dimethoxyphenyl)-1-phenyl-4-(3-propoxyanilino)pyrrole-2,5-dione is CCCOc1cccc(NC2=C(c3ccc(OC)c(OC)c3)C(=O)N(c3ccccc3)C2=O)c1.
What is the InChIKey of 3-(3,4-dimethoxyphenyl)-1-phenyl-4-(3-propoxyanilino)pyrrole-2,5-dione?
The InChIKey is PINQCAWXHAIALA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N2O5/c1-4-15-34-21-12-8-9-19(17-21)28-25-24(18-13-14-22(32-2)23(16-18)33-3)26(30)29(27(25)31)20-10-6-5-7-11-20/h5-14,16-17,28H,4,15H2,1-3H3.
What are the key properties of 3-(3,4-dimethoxyphenyl)-1-phenyl-4-(3-propoxyanilino)pyrrole-2,5-dione?
3-(3,4-dimethoxyphenyl)-1-phenyl-4-(3-propoxyanilino)pyrrole-2,5-dione has a molecular weight of 458.51 g/mol, XLogP of 4.89, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dimethoxyphenyl)-1-phenyl-4-(3-propoxyanilino)pyrrole-2,5-dione is sourced from PubChem (CID 110597204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).