3-(1,3-benzodioxol-5-ylamino)-4-(4-fluorophenyl)-1-(2-methoxyphenyl)pyrrole-2,5-dione

C24H17FN2O5 — CID 110545610

IUPAC3-(1,3-benzodioxol-5-ylamino)-4-(4-fluorophenyl)-1-(2-methoxyphenyl)pyrrole-2,5-dione
SMILESCOc1ccccc1N1C(=O)C(Nc2ccc3c(c2)OCO3)=C(c2ccc(F)cc2)C1=O
InChIInChI=1S/C24H17FN2O5/c1-30-18-5-3-2-4-17(18)27-23(28)21(14-6-8-15(25)9-7-14)22(24(27)29)26-16-10-11-19-20(12-16)32-13-31-19/h2-12,26H,13H2,1H3
InChIKeyROYTVJJEBQMNNJ-UHFFFAOYSA-N
MW432.41 g/mol
LogP3.96
Rot. Bonds5

About 3-(1,3-benzodioxol-5-ylamino)-4-(4-fluorophenyl)-1-(2-methoxyphenyl)pyrrole-2,5-dione

3-(1,3-benzodioxol-5-ylamino)-4-(4-fluorophenyl)-1-(2-methoxyphenyl)pyrrole-2,5-dione (PubChem CID 110545610) has the molecular formula C24H17FN2O5 and a molecular weight of 432.41 g/mol. Its IUPAC name is 3-(1,3-benzodioxol-5-ylamino)-4-(4-fluorophenyl)-1-(2-methoxyphenyl)pyrrole-2,5-dione.

Molecular Properties

Compound Name3-(1,3-benzodioxol-5-ylamino)-4-(4-fluorophenyl)-1-(2-methoxyphenyl)pyrrole-2,5-dione
PubChem CID110545610
Molecular FormulaC24H17FN2O5
Molecular Weight432.41 g/mol
Exact Mass432.11
IUPAC Name3-(1,3-benzodioxol-5-ylamino)-4-(4-fluorophenyl)-1-(2-methoxyphenyl)pyrrole-2,5-dione
SMILESCOc1ccccc1N1C(=O)C(Nc2ccc3c(c2)OCO3)=C(c2ccc(F)cc2)C1=O
InChIInChI=1S/C24H17FN2O5/c1-30-18-5-3-2-4-17(18)27-23(28)21(14-6-8-15(25)9-7-14)22(24(27)29)26-16-10-11-19-20(12-16)32-13-31-19/h2-12,26H,13H2,1H3
InChIKeyROYTVJJEBQMNNJ-UHFFFAOYSA-N
XLogP3.96
TPSA77.10 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.41
LogP ≤ 53.96
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-fluoroanilino)-4-(4-fluorophenyl)-1-(2-methoxyphenyl)pyrrole-2,5-dione
CID 110587281
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-methylphenyl)-1-(2-propoxyphenyl)pyrrole-2,5-dione
CID 110574295
3-(1,3-benzodioxol-5-ylamino)-4-(3,4-dimethylphenyl)-1-(2-fluorophenyl)pyrrole-2,5-dione
CID 110549869
3-(1,3-benzodioxol-5-ylamino)-1-(2-chlorophenyl)-4-(2-methoxyphenyl)pyrrole-2,5-dione
CID 110567862
3-(1,3-benzodioxol-5-ylamino)-1-(3,4-dimethoxyphenyl)-4-(4-methylphenyl)pyrrole-2,5-dione
CID 110574267
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)-1-(3,4-difluorophenyl)-4-(4-fluorophenyl)pyrrole-2,5-dione
CID 110545938
3-(1,3-benzodioxol-5-ylamino)-1-(4-ethoxyphenyl)-4-(4-fluorophenyl)pyrrole-2,5-dione
CID 110545000
3-(4-methoxyanilino)-1-(2-methoxyphenyl)-4-(4-methoxyphenyl)pyrrole-2,5-dione
CID 110593657
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-(3,4-difluorophenyl)-4-(4-methoxyphenyl)pyrrole-2,5-dione
CID 110558184

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzodioxol-5-ylamino)-4-(4-fluorophenyl)-1-(2-methoxyphenyl)pyrrole-2,5-dione?
The IUPAC name of 3-(1,3-benzodioxol-5-ylamino)-4-(4-fluorophenyl)-1-(2-methoxyphenyl)pyrrole-2,5-dione (CID 110545610) is 3-(1,3-benzodioxol-5-ylamino)-4-(4-fluorophenyl)-1-(2-methoxyphenyl)pyrrole-2,5-dione.
What is the SMILES notation for 3-(1,3-benzodioxol-5-ylamino)-4-(4-fluorophenyl)-1-(2-methoxyphenyl)pyrrole-2,5-dione?
The canonical SMILES for 3-(1,3-benzodioxol-5-ylamino)-4-(4-fluorophenyl)-1-(2-methoxyphenyl)pyrrole-2,5-dione is COc1ccccc1N1C(=O)C(Nc2ccc3c(c2)OCO3)=C(c2ccc(F)cc2)C1=O.
What is the InChIKey of 3-(1,3-benzodioxol-5-ylamino)-4-(4-fluorophenyl)-1-(2-methoxyphenyl)pyrrole-2,5-dione?
The InChIKey is ROYTVJJEBQMNNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17FN2O5/c1-30-18-5-3-2-4-17(18)27-23(28)21(14-6-8-15(25)9-7-14)22(24(27)29)26-16-10-11-19-20(12-16)32-13-31-19/h2-12,26H,13H2,1H3.
What are the key properties of 3-(1,3-benzodioxol-5-ylamino)-4-(4-fluorophenyl)-1-(2-methoxyphenyl)pyrrole-2,5-dione?
3-(1,3-benzodioxol-5-ylamino)-4-(4-fluorophenyl)-1-(2-methoxyphenyl)pyrrole-2,5-dione has a molecular weight of 432.41 g/mol, XLogP of 3.96, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzodioxol-5-ylamino)-4-(4-fluorophenyl)-1-(2-methoxyphenyl)pyrrole-2,5-dione is sourced from PubChem (CID 110545610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).