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

C24H16F2N2O5 — CID 110558184

IUPAC3-(1,3-benzodioxol-5-ylamino)-1-(3,4-difluorophenyl)-4-(4-methoxyphenyl)pyrrole-2,5-dione
SMILESCOc1ccc(C2=C(Nc3ccc4c(c3)OCO4)C(=O)N(c3ccc(F)c(F)c3)C2=O)cc1
InChIInChI=1S/C24H16F2N2O5/c1-31-16-6-2-13(3-7-16)21-22(27-14-4-9-19-20(10-14)33-12-32-19)24(30)28(23(21)29)15-5-8-17(25)18(26)11-15/h2-11,27H,12H2,1H3
InChIKeyWZJLSPZWEDIUOE-UHFFFAOYSA-N
MW450.40 g/mol
LogP4.10
Rot. Bonds5

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

3-(1,3-benzodioxol-5-ylamino)-1-(3,4-difluorophenyl)-4-(4-methoxyphenyl)pyrrole-2,5-dione (PubChem CID 110558184) has the molecular formula C24H16F2N2O5 and a molecular weight of 450.40 g/mol. Its IUPAC name is 3-(1,3-benzodioxol-5-ylamino)-1-(3,4-difluorophenyl)-4-(4-methoxyphenyl)pyrrole-2,5-dione.

Molecular Properties

Compound Name3-(1,3-benzodioxol-5-ylamino)-1-(3,4-difluorophenyl)-4-(4-methoxyphenyl)pyrrole-2,5-dione
PubChem CID110558184
Molecular FormulaC24H16F2N2O5
Molecular Weight450.40 g/mol
Exact Mass450.10
IUPAC Name3-(1,3-benzodioxol-5-ylamino)-1-(3,4-difluorophenyl)-4-(4-methoxyphenyl)pyrrole-2,5-dione
SMILESCOc1ccc(C2=C(Nc3ccc4c(c3)OCO4)C(=O)N(c3ccc(F)c(F)c3)C2=O)cc1
InChIInChI=1S/C24H16F2N2O5/c1-31-16-6-2-13(3-7-16)21-22(27-14-4-9-19-20(10-14)33-12-32-19)24(30)28(23(21)29)15-5-8-17(25)18(26)11-15/h2-11,27H,12H2,1H3
InChIKeyWZJLSPZWEDIUOE-UHFFFAOYSA-N
XLogP4.10
TPSA77.10 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.40
LogP ≤ 54.10
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-(1,3-benzodioxol-5-ylamino)-1-(3,4-difluorophenyl)-4-(4-fluorophenyl)pyrrole-2,5-dione
CID 110545938
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-ethoxyphenyl)-4-(4-methoxyphenyl)pyrrole-2,5-dione
CID 110555693
3-(1,3-benzodioxol-5-ylamino)-1,4-bis(4-fluorophenyl)pyrrole-2,5-dione
CID 110544661
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)-1,4-bis(4-methylphenyl)pyrrole-2,5-dione
CID 110574330
3-(1,3-benzodioxol-5-ylamino)-1-(4-ethoxyphenyl)-4-(4-fluorophenyl)pyrrole-2,5-dione
CID 110545000
1-(3,4-difluorophenyl)-3-(4-methoxyanilino)-4-(4-nitrophenyl)pyrrole-2,5-dione
CID 110585779
3-(1,3-benzodioxol-5-ylamino)-1-[(2-fluorophenyl)methyl]-4-(4-methoxyphenyl)pyrrole-2,5-dione
CID 110556705
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)-4-(4-fluorophenyl)-1-(2-methoxyphenyl)pyrrole-2,5-dione
CID 110545610
3-(1,3-benzodioxol-5-ylamino)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-phenylpyrrole-2,5-dione
CID 110561768

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzodioxol-5-ylamino)-1-(3,4-difluorophenyl)-4-(4-methoxyphenyl)pyrrole-2,5-dione?
The IUPAC name of 3-(1,3-benzodioxol-5-ylamino)-1-(3,4-difluorophenyl)-4-(4-methoxyphenyl)pyrrole-2,5-dione (CID 110558184) is 3-(1,3-benzodioxol-5-ylamino)-1-(3,4-difluorophenyl)-4-(4-methoxyphenyl)pyrrole-2,5-dione.
What is the SMILES notation for 3-(1,3-benzodioxol-5-ylamino)-1-(3,4-difluorophenyl)-4-(4-methoxyphenyl)pyrrole-2,5-dione?
The canonical SMILES for 3-(1,3-benzodioxol-5-ylamino)-1-(3,4-difluorophenyl)-4-(4-methoxyphenyl)pyrrole-2,5-dione is COc1ccc(C2=C(Nc3ccc4c(c3)OCO4)C(=O)N(c3ccc(F)c(F)c3)C2=O)cc1.
What is the InChIKey of 3-(1,3-benzodioxol-5-ylamino)-1-(3,4-difluorophenyl)-4-(4-methoxyphenyl)pyrrole-2,5-dione?
The InChIKey is WZJLSPZWEDIUOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H16F2N2O5/c1-31-16-6-2-13(3-7-16)21-22(27-14-4-9-19-20(10-14)33-12-32-19)24(30)28(23(21)29)15-5-8-17(25)18(26)11-15/h2-11,27H,12H2,1H3.
What are the key properties of 3-(1,3-benzodioxol-5-ylamino)-1-(3,4-difluorophenyl)-4-(4-methoxyphenyl)pyrrole-2,5-dione?
3-(1,3-benzodioxol-5-ylamino)-1-(3,4-difluorophenyl)-4-(4-methoxyphenyl)pyrrole-2,5-dione has a molecular weight of 450.40 g/mol, XLogP of 4.10, 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)-1-(3,4-difluorophenyl)-4-(4-methoxyphenyl)pyrrole-2,5-dione is sourced from PubChem (CID 110558184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).