3-(3-fluoroanilino)-4-(4-methoxyphenyl)-1-naphthalen-1-ylpyrrole-2,5-dione

C27H19FN2O3 — CID 110593607

IUPAC3-(3-fluoroanilino)-4-(4-methoxyphenyl)-1-naphthalen-1-ylpyrrole-2,5-dione
SMILESCOc1ccc(C2=C(Nc3cccc(F)c3)C(=O)N(c3cccc4ccccc34)C2=O)cc1
InChIInChI=1S/C27H19FN2O3/c1-33-21-14-12-18(13-15-21)24-25(29-20-9-5-8-19(28)16-20)27(32)30(26(24)31)23-11-4-7-17-6-2-3-10-22(17)23/h2-16,29H,1H3
InChIKeyGHKQXJKRWYBVNB-UHFFFAOYSA-N
MW438.46 g/mol
LogP5.38
Rot. Bonds5

About 3-(3-fluoroanilino)-4-(4-methoxyphenyl)-1-naphthalen-1-ylpyrrole-2,5-dione

3-(3-fluoroanilino)-4-(4-methoxyphenyl)-1-naphthalen-1-ylpyrrole-2,5-dione (PubChem CID 110593607) has the molecular formula C27H19FN2O3 and a molecular weight of 438.46 g/mol. Its IUPAC name is 3-(3-fluoroanilino)-4-(4-methoxyphenyl)-1-naphthalen-1-ylpyrrole-2,5-dione.

Molecular Properties

Compound Name3-(3-fluoroanilino)-4-(4-methoxyphenyl)-1-naphthalen-1-ylpyrrole-2,5-dione
PubChem CID110593607
Molecular FormulaC27H19FN2O3
Molecular Weight438.46 g/mol
Exact Mass438.14
IUPAC Name3-(3-fluoroanilino)-4-(4-methoxyphenyl)-1-naphthalen-1-ylpyrrole-2,5-dione
SMILESCOc1ccc(C2=C(Nc3cccc(F)c3)C(=O)N(c3cccc4ccccc34)C2=O)cc1
InChIInChI=1S/C27H19FN2O3/c1-33-21-14-12-18(13-15-21)24-25(29-20-9-5-8-19(28)16-20)27(32)30(26(24)31)23-11-4-7-17-6-2-3-10-22(17)23/h2-16,29H,1H3
InChIKeyGHKQXJKRWYBVNB-UHFFFAOYSA-N
XLogP5.38
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.46
LogP ≤ 55.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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
1-(2,5-dimethoxyphenyl)-3-(3-fluoroanilino)-4-phenylpyrrole-2,5-dione
CID 110595308
3-(4-chlorophenyl)-4-(3-fluoroanilino)-1-(4-methoxyphenyl)pyrrole-2,5-dione
CID 110599758
1-(2-chlorophenyl)-3-(4-ethoxyphenyl)-4-(3-fluoroanilino)pyrrole-2,5-dione
CID 110588490
1-(2-fluorophenyl)-3-(4-methoxyphenyl)-4-[3-(trifluoromethyl)anilino]pyrrole-2,5-dione
CID 110593323
3-(3-fluoroanilino)-4-(4-fluorophenyl)-1-(2-methylphenyl)pyrrole-2,5-dione
CID 110587449
3-(3-ethoxyanilino)-1-naphthalen-1-yl-4-phenylpyrrole-2,5-dione
CID 110595704
1-[3-(dimethylamino)phenyl]-3-(3-fluoroanilino)-4-(4-methoxyphenyl)pyrrole-2,5-dione
CID 110593805
1-(2,4-difluorophenyl)-3-(4-fluorophenyl)-4-(3-methoxyanilino)pyrrole-2,5-dione
CID 110587520
3-(3-fluoroanilino)-1-(2-fluorophenyl)-4-phenylpyrrole-2,5-dione
CID 110595208
3-(3-ethoxyanilino)-1-(2-ethoxyphenyl)-4-(4-methoxyphenyl)pyrrole-2,5-dione
CID 110593295
1-(3-fluorophenyl)-3-(4-fluorophenyl)-4-(3-methoxyanilino)pyrrole-2,5-dione
CID 110586651

Frequently Asked Questions

What is the IUPAC name of 3-(3-fluoroanilino)-4-(4-methoxyphenyl)-1-naphthalen-1-ylpyrrole-2,5-dione?
The IUPAC name of 3-(3-fluoroanilino)-4-(4-methoxyphenyl)-1-naphthalen-1-ylpyrrole-2,5-dione (CID 110593607) is 3-(3-fluoroanilino)-4-(4-methoxyphenyl)-1-naphthalen-1-ylpyrrole-2,5-dione.
What is the SMILES notation for 3-(3-fluoroanilino)-4-(4-methoxyphenyl)-1-naphthalen-1-ylpyrrole-2,5-dione?
The canonical SMILES for 3-(3-fluoroanilino)-4-(4-methoxyphenyl)-1-naphthalen-1-ylpyrrole-2,5-dione is COc1ccc(C2=C(Nc3cccc(F)c3)C(=O)N(c3cccc4ccccc34)C2=O)cc1.
What is the InChIKey of 3-(3-fluoroanilino)-4-(4-methoxyphenyl)-1-naphthalen-1-ylpyrrole-2,5-dione?
The InChIKey is GHKQXJKRWYBVNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H19FN2O3/c1-33-21-14-12-18(13-15-21)24-25(29-20-9-5-8-19(28)16-20)27(32)30(26(24)31)23-11-4-7-17-6-2-3-10-22(17)23/h2-16,29H,1H3.
What are the key properties of 3-(3-fluoroanilino)-4-(4-methoxyphenyl)-1-naphthalen-1-ylpyrrole-2,5-dione?
3-(3-fluoroanilino)-4-(4-methoxyphenyl)-1-naphthalen-1-ylpyrrole-2,5-dione has a molecular weight of 438.46 g/mol, XLogP of 5.38, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-fluoroanilino)-4-(4-methoxyphenyl)-1-naphthalen-1-ylpyrrole-2,5-dione is sourced from PubChem (CID 110593607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).