1-benzyl-3-(3,4-dimethoxyphenyl)-4-(3-fluoroanilino)pyrrole-2,5-dione

C25H21FN2O4 — CID 110596880

IUPAC1-benzyl-3-(3,4-dimethoxyphenyl)-4-(3-fluoroanilino)pyrrole-2,5-dione
SMILESCOc1ccc(C2=C(Nc3cccc(F)c3)C(=O)N(Cc3ccccc3)C2=O)cc1OC
InChIInChI=1S/C25H21FN2O4/c1-31-20-12-11-17(13-21(20)32-2)22-23(27-19-10-6-9-18(26)14-19)25(30)28(24(22)29)15-16-7-4-3-5-8-16/h3-14,27H,15H2,1-2H3
InChIKeyMFBCBLSLODRAEX-UHFFFAOYSA-N
MW432.45 g/mol
LogP4.24
Rot. Bonds7

About 1-benzyl-3-(3,4-dimethoxyphenyl)-4-(3-fluoroanilino)pyrrole-2,5-dione

1-benzyl-3-(3,4-dimethoxyphenyl)-4-(3-fluoroanilino)pyrrole-2,5-dione (PubChem CID 110596880) has the molecular formula C25H21FN2O4 and a molecular weight of 432.45 g/mol. Its IUPAC name is 1-benzyl-3-(3,4-dimethoxyphenyl)-4-(3-fluoroanilino)pyrrole-2,5-dione.

Molecular Properties

Compound Name1-benzyl-3-(3,4-dimethoxyphenyl)-4-(3-fluoroanilino)pyrrole-2,5-dione
PubChem CID110596880
Molecular FormulaC25H21FN2O4
Molecular Weight432.45 g/mol
Exact Mass432.15
IUPAC Name1-benzyl-3-(3,4-dimethoxyphenyl)-4-(3-fluoroanilino)pyrrole-2,5-dione
SMILESCOc1ccc(C2=C(Nc3cccc(F)c3)C(=O)N(Cc3ccccc3)C2=O)cc1OC
InChIInChI=1S/C25H21FN2O4/c1-31-20-12-11-17(13-21(20)32-2)22-23(27-19-10-6-9-18(26)14-19)25(30)28(24(22)29)15-16-7-4-3-5-8-16/h3-14,27H,15H2,1-2H3
InChIKeyMFBCBLSLODRAEX-UHFFFAOYSA-N
XLogP4.24
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.45
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-(3-fluoroanilino)-1-[(2-methoxyphenyl)methyl]-4-phenylpyrrole-2,5-dione
CID 110594724
3-(3-fluoroanilino)-1-[(4-fluorophenyl)methyl]-4-(2-methoxyphenyl)pyrrole-2,5-dione
CID 110597775
3-(3,4-dimethoxyphenyl)-4-(3-fluoroanilino)-1-phenylpyrrole-2,5-dione
CID 110597211
1-[(4-fluorophenyl)methyl]-3-(3-methoxyanilino)-4-phenylpyrrole-2,5-dione
CID 110594690
1-[(3,4-dimethoxyphenyl)methyl]-3-(3-methoxyanilino)-4-phenylpyrrole-2,5-dione
CID 110594942
1-benzyl-3-(5-chloro-2-methylanilino)-4-(3,4-dimethoxyphenyl)pyrrole-2,5-dione
CID 110596883
3-anilino-1-benzyl-4-(3,4-dimethylphenyl)pyrrole-2,5-dione
CID 110588824
1-benzyl-3-(4-methoxyphenyl)-4-[3-(trifluoromethyl)anilino]pyrrole-2,5-dione
CID 110592786
3-(3-fluoroanilino)-1-(2-methoxyethyl)-4-phenylpyrrole-2,5-dione
CID 110594588
3-anilino-4-(3,4-dimethoxyphenyl)-1-prop-2-enylpyrrole-2,5-dione
CID 110597110
1-[(2-chlorophenyl)methyl]-3-(3-fluoroanilino)-4-(2-methoxyphenyl)pyrrole-2,5-dione
CID 110597412
3-anilino-4-(4-fluorophenyl)-1-[(4-fluorophenyl)methyl]pyrrole-2,5-dione
CID 110586425

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-(3,4-dimethoxyphenyl)-4-(3-fluoroanilino)pyrrole-2,5-dione?
The IUPAC name of 1-benzyl-3-(3,4-dimethoxyphenyl)-4-(3-fluoroanilino)pyrrole-2,5-dione (CID 110596880) is 1-benzyl-3-(3,4-dimethoxyphenyl)-4-(3-fluoroanilino)pyrrole-2,5-dione.
What is the SMILES notation for 1-benzyl-3-(3,4-dimethoxyphenyl)-4-(3-fluoroanilino)pyrrole-2,5-dione?
The canonical SMILES for 1-benzyl-3-(3,4-dimethoxyphenyl)-4-(3-fluoroanilino)pyrrole-2,5-dione is COc1ccc(C2=C(Nc3cccc(F)c3)C(=O)N(Cc3ccccc3)C2=O)cc1OC.
What is the InChIKey of 1-benzyl-3-(3,4-dimethoxyphenyl)-4-(3-fluoroanilino)pyrrole-2,5-dione?
The InChIKey is MFBCBLSLODRAEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21FN2O4/c1-31-20-12-11-17(13-21(20)32-2)22-23(27-19-10-6-9-18(26)14-19)25(30)28(24(22)29)15-16-7-4-3-5-8-16/h3-14,27H,15H2,1-2H3.
What are the key properties of 1-benzyl-3-(3,4-dimethoxyphenyl)-4-(3-fluoroanilino)pyrrole-2,5-dione?
1-benzyl-3-(3,4-dimethoxyphenyl)-4-(3-fluoroanilino)pyrrole-2,5-dione has a molecular weight of 432.45 g/mol, XLogP of 4.24, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-(3,4-dimethoxyphenyl)-4-(3-fluoroanilino)pyrrole-2,5-dione is sourced from PubChem (CID 110596880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).