3-(2,5-dimethoxyanilino)-4-(4-fluorophenyl)-1-(pyridin-2-ylmethyl)pyrrole-2,5-dione

C24H20FN3O4 — CID 110586146

IUPAC3-(2,5-dimethoxyanilino)-4-(4-fluorophenyl)-1-(pyridin-2-ylmethyl)pyrrole-2,5-dione
SMILESCOc1ccc(OC)c(NC2=C(c3ccc(F)cc3)C(=O)N(Cc3ccccn3)C2=O)c1
InChIInChI=1S/C24H20FN3O4/c1-31-18-10-11-20(32-2)19(13-18)27-22-21(15-6-8-16(25)9-7-15)23(29)28(24(22)30)14-17-5-3-4-12-26-17/h3-13,27H,14H2,1-2H3
InChIKeyDUSJTTXWULMKHW-UHFFFAOYSA-N
MW433.44 g/mol
LogP3.63
Rot. Bonds7

About 3-(2,5-dimethoxyanilino)-4-(4-fluorophenyl)-1-(pyridin-2-ylmethyl)pyrrole-2,5-dione

3-(2,5-dimethoxyanilino)-4-(4-fluorophenyl)-1-(pyridin-2-ylmethyl)pyrrole-2,5-dione (PubChem CID 110586146) has the molecular formula C24H20FN3O4 and a molecular weight of 433.44 g/mol. Its IUPAC name is 3-(2,5-dimethoxyanilino)-4-(4-fluorophenyl)-1-(pyridin-2-ylmethyl)pyrrole-2,5-dione.

Molecular Properties

Compound Name3-(2,5-dimethoxyanilino)-4-(4-fluorophenyl)-1-(pyridin-2-ylmethyl)pyrrole-2,5-dione
PubChem CID110586146
Molecular FormulaC24H20FN3O4
Molecular Weight433.44 g/mol
Exact Mass433.14
IUPAC Name3-(2,5-dimethoxyanilino)-4-(4-fluorophenyl)-1-(pyridin-2-ylmethyl)pyrrole-2,5-dione
SMILESCOc1ccc(OC)c(NC2=C(c3ccc(F)cc3)C(=O)N(Cc3ccccn3)C2=O)c1
InChIInChI=1S/C24H20FN3O4/c1-31-18-10-11-20(32-2)19(13-18)27-22-21(15-6-8-16(25)9-7-15)23(29)28(24(22)30)14-17-5-3-4-12-26-17/h3-13,27H,14H2,1-2H3
InChIKeyDUSJTTXWULMKHW-UHFFFAOYSA-N
XLogP3.63
TPSA80.76 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.44
LogP ≤ 53.63
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-(2,5-dimethoxyanilino)-4-(4-fluorophenyl)-1-[(2-methoxyphenyl)methyl]pyrrole-2,5-dione
CID 110586440
3-(2,5-dimethoxyanilino)-4-(4-fluorophenyl)-1-[(4-methoxyphenyl)methyl]pyrrole-2,5-dione
CID 110586015
3-(3,5-dimethoxyanilino)-4-(4-ethoxyphenyl)-1-(pyridin-2-ylmethyl)pyrrole-2,5-dione
CID 110587659
3-(2,5-dimethoxyanilino)-1-[(2-methoxyphenyl)methyl]-4-phenylpyrrole-2,5-dione
CID 110594732
3-(3,4-dimethylphenyl)-4-(3-methoxyanilino)-1-(pyridin-2-ylmethyl)pyrrole-2,5-dione
CID 110588725
3-(5-chloro-2-methylanilino)-4-(4-fluorophenyl)-1-(pyridin-2-ylmethyl)pyrrole-2,5-dione
CID 110586143
3-(4-methoxyphenyl)-1-(pyridin-2-ylmethyl)-4-[3-(trifluoromethyl)anilino]pyrrole-2,5-dione
CID 110592708
3-(2,5-dimethoxyanilino)-1-(3-ethoxypropyl)-4-(4-fluorophenyl)pyrrole-2,5-dione
CID 110586572
3-(3-fluoroanilino)-4-(2-methoxyphenyl)-1-(pyridin-2-ylmethyl)pyrrole-2,5-dione
CID 110597483
1-[(2-chlorophenyl)methyl]-3-(2,5-dimethoxyanilino)-4-phenylpyrrole-2,5-dione
CID 110594280
3-(2,5-dimethoxyanilino)-1-(3-ethoxyphenyl)-4-(4-fluorophenyl)pyrrole-2,5-dione
CID 110585899
3-(2,5-dimethoxyanilino)-1-(furan-2-ylmethyl)-4-(4-methylphenyl)pyrrole-2,5-dione
CID 110600518

Frequently Asked Questions

What is the IUPAC name of 3-(2,5-dimethoxyanilino)-4-(4-fluorophenyl)-1-(pyridin-2-ylmethyl)pyrrole-2,5-dione?
The IUPAC name of 3-(2,5-dimethoxyanilino)-4-(4-fluorophenyl)-1-(pyridin-2-ylmethyl)pyrrole-2,5-dione (CID 110586146) is 3-(2,5-dimethoxyanilino)-4-(4-fluorophenyl)-1-(pyridin-2-ylmethyl)pyrrole-2,5-dione.
What is the SMILES notation for 3-(2,5-dimethoxyanilino)-4-(4-fluorophenyl)-1-(pyridin-2-ylmethyl)pyrrole-2,5-dione?
The canonical SMILES for 3-(2,5-dimethoxyanilino)-4-(4-fluorophenyl)-1-(pyridin-2-ylmethyl)pyrrole-2,5-dione is COc1ccc(OC)c(NC2=C(c3ccc(F)cc3)C(=O)N(Cc3ccccn3)C2=O)c1.
What is the InChIKey of 3-(2,5-dimethoxyanilino)-4-(4-fluorophenyl)-1-(pyridin-2-ylmethyl)pyrrole-2,5-dione?
The InChIKey is DUSJTTXWULMKHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20FN3O4/c1-31-18-10-11-20(32-2)19(13-18)27-22-21(15-6-8-16(25)9-7-15)23(29)28(24(22)30)14-17-5-3-4-12-26-17/h3-13,27H,14H2,1-2H3.
What are the key properties of 3-(2,5-dimethoxyanilino)-4-(4-fluorophenyl)-1-(pyridin-2-ylmethyl)pyrrole-2,5-dione?
3-(2,5-dimethoxyanilino)-4-(4-fluorophenyl)-1-(pyridin-2-ylmethyl)pyrrole-2,5-dione has a molecular weight of 433.44 g/mol, XLogP of 3.63, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,5-dimethoxyanilino)-4-(4-fluorophenyl)-1-(pyridin-2-ylmethyl)pyrrole-2,5-dione is sourced from PubChem (CID 110586146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).