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

C25H19FN2O5 — CID 110545000

IUPAC3-(1,3-benzodioxol-5-ylamino)-1-(4-ethoxyphenyl)-4-(4-fluorophenyl)pyrrole-2,5-dione
SMILESCCOc1ccc(N2C(=O)C(Nc3ccc4c(c3)OCO4)=C(c3ccc(F)cc3)C2=O)cc1
InChIInChI=1S/C25H19FN2O5/c1-2-31-19-10-8-18(9-11-19)28-24(29)22(15-3-5-16(26)6-4-15)23(25(28)30)27-17-7-12-20-21(13-17)33-14-32-20/h3-13,27H,2,14H2,1H3
InChIKeyPRQGIQJXOGYNHF-UHFFFAOYSA-N
MW446.43 g/mol
LogP4.35
Rot. Bonds6

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

3-(1,3-benzodioxol-5-ylamino)-1-(4-ethoxyphenyl)-4-(4-fluorophenyl)pyrrole-2,5-dione (PubChem CID 110545000) has the molecular formula C25H19FN2O5 and a molecular weight of 446.43 g/mol. Its IUPAC name is 3-(1,3-benzodioxol-5-ylamino)-1-(4-ethoxyphenyl)-4-(4-fluorophenyl)pyrrole-2,5-dione.

Molecular Properties

Compound Name3-(1,3-benzodioxol-5-ylamino)-1-(4-ethoxyphenyl)-4-(4-fluorophenyl)pyrrole-2,5-dione
PubChem CID110545000
Molecular FormulaC25H19FN2O5
Molecular Weight446.43 g/mol
Exact Mass446.13
IUPAC Name3-(1,3-benzodioxol-5-ylamino)-1-(4-ethoxyphenyl)-4-(4-fluorophenyl)pyrrole-2,5-dione
SMILESCCOc1ccc(N2C(=O)C(Nc3ccc4c(c3)OCO4)=C(c3ccc(F)cc3)C2=O)cc1
InChIInChI=1S/C25H19FN2O5/c1-2-31-19-10-8-18(9-11-19)28-24(29)22(15-3-5-16(26)6-4-15)23(25(28)30)27-17-7-12-20-21(13-17)33-14-32-20/h3-13,27H,2,14H2,1H3
InChIKeyPRQGIQJXOGYNHF-UHFFFAOYSA-N
XLogP4.35
TPSA77.10 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.43
LogP ≤ 54.35
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)-1,4-bis(4-fluorophenyl)pyrrole-2,5-dione
CID 110544661
3-(1,3-benzodioxol-5-ylamino)-4-(3,4-dimethylphenyl)-1-(4-ethoxyphenyl)pyrrole-2,5-dione
CID 110550035
3-(1,3-benzodioxol-5-ylamino)-1-(3-ethoxyphenyl)-4-(4-methoxyphenyl)pyrrole-2,5-dione
CID 110555693
3-(3-ethoxyanilino)-1-(4-ethoxyphenyl)-4-(4-fluorophenyl)pyrrole-2,5-dione
CID 110586919
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-bis(4-methylphenyl)pyrrole-2,5-dione
CID 110574330
3-(1,3-benzodioxol-5-ylamino)-1-(2,4-dimethylphenyl)-4-(4-ethoxyphenyl)pyrrole-2,5-dione
CID 110547951
3-(1,3-benzodioxol-5-ylamino)-1-(2,5-dimethylphenyl)-4-(4-ethoxyphenyl)pyrrole-2,5-dione
CID 110547553
3-(1,3-benzodioxol-5-ylamino)-1-(3,4-difluorophenyl)-4-(4-methoxyphenyl)pyrrole-2,5-dione
CID 110558184
4-[3-(4-ethoxyphenyl)-4-(4-fluoroanilino)-2,5-dioxopyrrol-1-yl]benzonitrile
CID 110588402
N-[4-[4-(4-ethoxyanilino)-1-(4-fluorophenyl)-2,5-dioxopyrrol-3-yl]phenyl]acetamide
CID 110596647

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzodioxol-5-ylamino)-1-(4-ethoxyphenyl)-4-(4-fluorophenyl)pyrrole-2,5-dione?
The IUPAC name of 3-(1,3-benzodioxol-5-ylamino)-1-(4-ethoxyphenyl)-4-(4-fluorophenyl)pyrrole-2,5-dione (CID 110545000) is 3-(1,3-benzodioxol-5-ylamino)-1-(4-ethoxyphenyl)-4-(4-fluorophenyl)pyrrole-2,5-dione.
What is the SMILES notation for 3-(1,3-benzodioxol-5-ylamino)-1-(4-ethoxyphenyl)-4-(4-fluorophenyl)pyrrole-2,5-dione?
The canonical SMILES for 3-(1,3-benzodioxol-5-ylamino)-1-(4-ethoxyphenyl)-4-(4-fluorophenyl)pyrrole-2,5-dione is CCOc1ccc(N2C(=O)C(Nc3ccc4c(c3)OCO4)=C(c3ccc(F)cc3)C2=O)cc1.
What is the InChIKey of 3-(1,3-benzodioxol-5-ylamino)-1-(4-ethoxyphenyl)-4-(4-fluorophenyl)pyrrole-2,5-dione?
The InChIKey is PRQGIQJXOGYNHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19FN2O5/c1-2-31-19-10-8-18(9-11-19)28-24(29)22(15-3-5-16(26)6-4-15)23(25(28)30)27-17-7-12-20-21(13-17)33-14-32-20/h3-13,27H,2,14H2,1H3.
What are the key properties of 3-(1,3-benzodioxol-5-ylamino)-1-(4-ethoxyphenyl)-4-(4-fluorophenyl)pyrrole-2,5-dione?
3-(1,3-benzodioxol-5-ylamino)-1-(4-ethoxyphenyl)-4-(4-fluorophenyl)pyrrole-2,5-dione has a molecular weight of 446.43 g/mol, XLogP of 4.35, 6 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-(4-ethoxyphenyl)-4-(4-fluorophenyl)pyrrole-2,5-dione is sourced from PubChem (CID 110545000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).