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

C26H22N2O6 — CID 110574267

IUPAC3-(1,3-benzodioxol-5-ylamino)-1-(3,4-dimethoxyphenyl)-4-(4-methylphenyl)pyrrole-2,5-dione
SMILESCOc1ccc(N2C(=O)C(Nc3ccc4c(c3)OCO4)=C(c3ccc(C)cc3)C2=O)cc1OC
InChIInChI=1S/C26H22N2O6/c1-15-4-6-16(7-5-15)23-24(27-17-8-10-20-22(12-17)34-14-33-20)26(30)28(25(23)29)18-9-11-19(31-2)21(13-18)32-3/h4-13,27H,14H2,1-3H3
InChIKeyGOEKEEGPURZHKY-UHFFFAOYSA-N
MW458.47 g/mol
LogP4.14
Rot. Bonds6

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

3-(1,3-benzodioxol-5-ylamino)-1-(3,4-dimethoxyphenyl)-4-(4-methylphenyl)pyrrole-2,5-dione (PubChem CID 110574267) has the molecular formula C26H22N2O6 and a molecular weight of 458.47 g/mol. Its IUPAC name is 3-(1,3-benzodioxol-5-ylamino)-1-(3,4-dimethoxyphenyl)-4-(4-methylphenyl)pyrrole-2,5-dione.

Molecular Properties

Compound Name3-(1,3-benzodioxol-5-ylamino)-1-(3,4-dimethoxyphenyl)-4-(4-methylphenyl)pyrrole-2,5-dione
PubChem CID110574267
Molecular FormulaC26H22N2O6
Molecular Weight458.47 g/mol
Exact Mass458.15
IUPAC Name3-(1,3-benzodioxol-5-ylamino)-1-(3,4-dimethoxyphenyl)-4-(4-methylphenyl)pyrrole-2,5-dione
SMILESCOc1ccc(N2C(=O)C(Nc3ccc4c(c3)OCO4)=C(c3ccc(C)cc3)C2=O)cc1OC
InChIInChI=1S/C26H22N2O6/c1-15-4-6-16(7-5-15)23-24(27-17-8-10-20-22(12-17)34-14-33-20)26(30)28(25(23)29)18-9-11-19(31-2)21(13-18)32-3/h4-13,27H,14H2,1-3H3
InChIKeyGOEKEEGPURZHKY-UHFFFAOYSA-N
XLogP4.14
TPSA86.33 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.47
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

3-(1,3-benzodioxol-5-ylamino)-4-(3,4-dimethoxyphenyl)-1-(4-methylphenyl)pyrrole-2,5-dione
CID 110564979
3-(1,3-benzodioxol-5-ylamino)-1,4-bis(4-methylphenyl)pyrrole-2,5-dione
CID 110574330
3-(1,3-benzodioxol-5-ylamino)-1-(3,4-difluorophenyl)-4-(4-methoxyphenyl)pyrrole-2,5-dione
CID 110558184
3-(1,3-benzodioxol-5-ylamino)-1,4-bis(4-fluorophenyl)pyrrole-2,5-dione
CID 110544661
3-(1,3-benzodioxol-5-ylamino)-4-(4-methoxyphenyl)-1-(4-propan-2-ylphenyl)pyrrole-2,5-dione
CID 110558065
3-(1,3-benzodioxol-5-ylamino)-1-(3-methylphenyl)-4-phenylpyrrole-2,5-dione
CID 110561275
3-(1,3-benzodioxol-5-ylamino)-4-(4-fluorophenyl)-1-(2-methoxyphenyl)pyrrole-2,5-dione
CID 110545610
3-(1,3-benzodioxol-5-ylamino)-1-(3,5-dimethylphenyl)-4-(2-methoxyphenyl)pyrrole-2,5-dione
CID 110566661
3-(1,3-benzodioxol-5-ylamino)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-phenylpyrrole-2,5-dione
CID 110561768
3-(1,3-benzodioxol-5-ylamino)-4-(3,4-dimethylphenyl)-1-(4-fluorophenyl)pyrrole-2,5-dione
CID 110549729
3-(1,3-benzodioxol-5-ylamino)-4-(3,4-dimethylphenyl)-1-phenylpyrrole-2,5-dione
CID 110550191
3-(1,3-benzodioxol-5-ylamino)-1-(3,4-difluorophenyl)-4-(4-fluorophenyl)pyrrole-2,5-dione
CID 110545938

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzodioxol-5-ylamino)-1-(3,4-dimethoxyphenyl)-4-(4-methylphenyl)pyrrole-2,5-dione?
The IUPAC name of 3-(1,3-benzodioxol-5-ylamino)-1-(3,4-dimethoxyphenyl)-4-(4-methylphenyl)pyrrole-2,5-dione (CID 110574267) is 3-(1,3-benzodioxol-5-ylamino)-1-(3,4-dimethoxyphenyl)-4-(4-methylphenyl)pyrrole-2,5-dione.
What is the SMILES notation for 3-(1,3-benzodioxol-5-ylamino)-1-(3,4-dimethoxyphenyl)-4-(4-methylphenyl)pyrrole-2,5-dione?
The canonical SMILES for 3-(1,3-benzodioxol-5-ylamino)-1-(3,4-dimethoxyphenyl)-4-(4-methylphenyl)pyrrole-2,5-dione is COc1ccc(N2C(=O)C(Nc3ccc4c(c3)OCO4)=C(c3ccc(C)cc3)C2=O)cc1OC.
What is the InChIKey of 3-(1,3-benzodioxol-5-ylamino)-1-(3,4-dimethoxyphenyl)-4-(4-methylphenyl)pyrrole-2,5-dione?
The InChIKey is GOEKEEGPURZHKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22N2O6/c1-15-4-6-16(7-5-15)23-24(27-17-8-10-20-22(12-17)34-14-33-20)26(30)28(25(23)29)18-9-11-19(31-2)21(13-18)32-3/h4-13,27H,14H2,1-3H3.
What are the key properties of 3-(1,3-benzodioxol-5-ylamino)-1-(3,4-dimethoxyphenyl)-4-(4-methylphenyl)pyrrole-2,5-dione?
3-(1,3-benzodioxol-5-ylamino)-1-(3,4-dimethoxyphenyl)-4-(4-methylphenyl)pyrrole-2,5-dione has a molecular weight of 458.47 g/mol, XLogP of 4.14, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzodioxol-5-ylamino)-1-(3,4-dimethoxyphenyl)-4-(4-methylphenyl)pyrrole-2,5-dione is sourced from PubChem (CID 110574267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).