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

C23H14F2N2O4 — CID 110544661

IUPAC3-(1,3-benzodioxol-5-ylamino)-1,4-bis(4-fluorophenyl)pyrrole-2,5-dione
SMILESO=C1C(Nc2ccc3c(c2)OCO3)=C(c2ccc(F)cc2)C(=O)N1c1ccc(F)cc1
InChIInChI=1S/C23H14F2N2O4/c24-14-3-1-13(2-4-14)20-21(26-16-7-10-18-19(11-16)31-12-30-18)23(29)27(22(20)28)17-8-5-15(25)6-9-17/h1-11,26H,12H2
InChIKeyKNSNPDPQLXJABC-UHFFFAOYSA-N
MW420.37 g/mol
LogP4.09
Rot. Bonds4

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

3-(1,3-benzodioxol-5-ylamino)-1,4-bis(4-fluorophenyl)pyrrole-2,5-dione (PubChem CID 110544661) has the molecular formula C23H14F2N2O4 and a molecular weight of 420.37 g/mol. Its IUPAC name is 3-(1,3-benzodioxol-5-ylamino)-1,4-bis(4-fluorophenyl)pyrrole-2,5-dione.

Molecular Properties

Compound Name3-(1,3-benzodioxol-5-ylamino)-1,4-bis(4-fluorophenyl)pyrrole-2,5-dione
PubChem CID110544661
Molecular FormulaC23H14F2N2O4
Molecular Weight420.37 g/mol
Exact Mass420.09
IUPAC Name3-(1,3-benzodioxol-5-ylamino)-1,4-bis(4-fluorophenyl)pyrrole-2,5-dione
SMILESO=C1C(Nc2ccc3c(c2)OCO3)=C(c2ccc(F)cc2)C(=O)N1c1ccc(F)cc1
InChIInChI=1S/C23H14F2N2O4/c24-14-3-1-13(2-4-14)20-21(26-16-7-10-18-19(11-16)31-12-30-18)23(29)27(22(20)28)17-8-5-15(25)6-9-17/h1-11,26H,12H2
InChIKeyKNSNPDPQLXJABC-UHFFFAOYSA-N
XLogP4.09
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.37
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3-(1,3-benzodioxol-5-ylamino)-1,4-bis(4-fluorophenyl)pyrrole-2,5-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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-(3,4-dimethylphenyl)-1-(4-fluorophenyl)pyrrole-2,5-dione
CID 110549729
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
3-(1,3-benzodioxol-5-ylamino)-1-(3-fluorophenyl)-4-phenylpyrrole-2,5-dione
CID 110560384
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
3-(1,3-benzodioxol-5-ylamino)-1-(3,4-difluorophenyl)-4-(4-methoxyphenyl)pyrrole-2,5-dione
CID 110558184
N-[4-[4-(1,3-benzodioxol-5-ylamino)-2,5-dioxo-1-phenylpyrrol-3-yl]phenyl]acetamide
CID 110563457
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-dimethoxyphenyl)-4-(4-methylphenyl)pyrrole-2,5-dione
CID 110574267
3-(1,3-benzodioxol-5-ylamino)-4-(4-methoxyphenyl)-1-(4-propan-2-ylphenyl)pyrrole-2,5-dione
CID 110558065

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzodioxol-5-ylamino)-1,4-bis(4-fluorophenyl)pyrrole-2,5-dione?
The IUPAC name of 3-(1,3-benzodioxol-5-ylamino)-1,4-bis(4-fluorophenyl)pyrrole-2,5-dione (CID 110544661) is 3-(1,3-benzodioxol-5-ylamino)-1,4-bis(4-fluorophenyl)pyrrole-2,5-dione.
What is the SMILES notation for 3-(1,3-benzodioxol-5-ylamino)-1,4-bis(4-fluorophenyl)pyrrole-2,5-dione?
The canonical SMILES for 3-(1,3-benzodioxol-5-ylamino)-1,4-bis(4-fluorophenyl)pyrrole-2,5-dione is O=C1C(Nc2ccc3c(c2)OCO3)=C(c2ccc(F)cc2)C(=O)N1c1ccc(F)cc1.
What is the InChIKey of 3-(1,3-benzodioxol-5-ylamino)-1,4-bis(4-fluorophenyl)pyrrole-2,5-dione?
The InChIKey is KNSNPDPQLXJABC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H14F2N2O4/c24-14-3-1-13(2-4-14)20-21(26-16-7-10-18-19(11-16)31-12-30-18)23(29)27(22(20)28)17-8-5-15(25)6-9-17/h1-11,26H,12H2.
What are the key properties of 3-(1,3-benzodioxol-5-ylamino)-1,4-bis(4-fluorophenyl)pyrrole-2,5-dione?
3-(1,3-benzodioxol-5-ylamino)-1,4-bis(4-fluorophenyl)pyrrole-2,5-dione has a molecular weight of 420.37 g/mol, XLogP of 4.09, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzodioxol-5-ylamino)-1,4-bis(4-fluorophenyl)pyrrole-2,5-dione is sourced from PubChem (CID 110544661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).