3-(3,5-dimethoxyanilino)-1-[2-(4-fluorophenyl)ethyl]-4-(4-methylphenyl)pyrrole-2,5-dione

C27H25FN2O4 — CID 110600331

IUPAC3-(3,5-dimethoxyanilino)-1-[2-(4-fluorophenyl)ethyl]-4-(4-methylphenyl)pyrrole-2,5-dione
SMILESCOc1cc(NC2=C(c3ccc(C)cc3)C(=O)N(CCc3ccc(F)cc3)C2=O)cc(OC)c1
InChIInChI=1S/C27H25FN2O4/c1-17-4-8-19(9-5-17)24-25(29-21-14-22(33-2)16-23(15-21)34-3)27(32)30(26(24)31)13-12-18-6-10-20(28)11-7-18/h4-11,14-16,29H,12-13H2,1-3H3
InChIKeyRMXQYLFZGUHADN-UHFFFAOYSA-N
MW460.51 g/mol
LogP4.59
Rot. Bonds8

About 3-(3,5-dimethoxyanilino)-1-[2-(4-fluorophenyl)ethyl]-4-(4-methylphenyl)pyrrole-2,5-dione

3-(3,5-dimethoxyanilino)-1-[2-(4-fluorophenyl)ethyl]-4-(4-methylphenyl)pyrrole-2,5-dione (PubChem CID 110600331) has the molecular formula C27H25FN2O4 and a molecular weight of 460.51 g/mol. Its IUPAC name is 3-(3,5-dimethoxyanilino)-1-[2-(4-fluorophenyl)ethyl]-4-(4-methylphenyl)pyrrole-2,5-dione.

Molecular Properties

Compound Name3-(3,5-dimethoxyanilino)-1-[2-(4-fluorophenyl)ethyl]-4-(4-methylphenyl)pyrrole-2,5-dione
PubChem CID110600331
Molecular FormulaC27H25FN2O4
Molecular Weight460.51 g/mol
Exact Mass460.18
IUPAC Name3-(3,5-dimethoxyanilino)-1-[2-(4-fluorophenyl)ethyl]-4-(4-methylphenyl)pyrrole-2,5-dione
SMILESCOc1cc(NC2=C(c3ccc(C)cc3)C(=O)N(CCc3ccc(F)cc3)C2=O)cc(OC)c1
InChIInChI=1S/C27H25FN2O4/c1-17-4-8-19(9-5-17)24-25(29-21-14-22(33-2)16-23(15-21)34-3)27(32)30(26(24)31)13-12-18-6-10-20(28)11-7-18/h4-11,14-16,29H,12-13H2,1-3H3
InChIKeyRMXQYLFZGUHADN-UHFFFAOYSA-N
XLogP4.59
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.51
LogP ≤ 54.59
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

1-[2-(4-fluorophenyl)ethyl]-3-(3-methoxyanilino)-4-(4-methylphenyl)pyrrole-2,5-dione
CID 110600332
3-(3,5-dimethoxyanilino)-4-(4-fluorophenyl)-1-propylpyrrole-2,5-dione
CID 110586207
3-(3-methoxyanilino)-1-[2-(4-methoxyphenyl)ethyl]-4-(4-methylphenyl)pyrrole-2,5-dione
CID 110600377
3-(4-fluoroanilino)-4-(4-fluorophenyl)-1-[2-(4-fluorophenyl)ethyl]pyrrole-2,5-dione
CID 110585947
3-(4-ethoxyanilino)-1-[2-(4-fluorophenyl)ethyl]-4-(4-methoxyphenyl)pyrrole-2,5-dione
CID 110592570
3-(2,3-dimethylanilino)-4-(4-fluorophenyl)-1-[2-(4-methoxyphenyl)ethyl]pyrrole-2,5-dione
CID 110585999
3-(2,3-dimethylanilino)-1-[2-(4-fluorophenyl)ethyl]-4-(4-methylphenyl)pyrrole-2,5-dione
CID 110600349
3-(2,5-dimethylanilino)-4-(4-fluorophenyl)-1-(2-phenylethyl)pyrrole-2,5-dione
CID 110585982
3-(3-methoxyanilino)-4-phenyl-1-(2-phenylethyl)pyrrole-2,5-dione
CID 110594168
3-(5-chloro-2-methylanilino)-1-[2-(4-chlorophenyl)ethyl]-4-(4-fluorophenyl)pyrrole-2,5-dione
CID 110585934
3-(3,4-dimethylphenyl)-4-(4-ethylanilino)-1-[2-(4-methoxyphenyl)ethyl]pyrrole-2,5-dione
CID 110588610
3-(4-methoxyanilino)-1-[(4-methoxyphenyl)methyl]-4-(4-methylphenyl)pyrrole-2,5-dione
CID 110600407

Frequently Asked Questions

What is the IUPAC name of 3-(3,5-dimethoxyanilino)-1-[2-(4-fluorophenyl)ethyl]-4-(4-methylphenyl)pyrrole-2,5-dione?
The IUPAC name of 3-(3,5-dimethoxyanilino)-1-[2-(4-fluorophenyl)ethyl]-4-(4-methylphenyl)pyrrole-2,5-dione (CID 110600331) is 3-(3,5-dimethoxyanilino)-1-[2-(4-fluorophenyl)ethyl]-4-(4-methylphenyl)pyrrole-2,5-dione.
What is the SMILES notation for 3-(3,5-dimethoxyanilino)-1-[2-(4-fluorophenyl)ethyl]-4-(4-methylphenyl)pyrrole-2,5-dione?
The canonical SMILES for 3-(3,5-dimethoxyanilino)-1-[2-(4-fluorophenyl)ethyl]-4-(4-methylphenyl)pyrrole-2,5-dione is COc1cc(NC2=C(c3ccc(C)cc3)C(=O)N(CCc3ccc(F)cc3)C2=O)cc(OC)c1.
What is the InChIKey of 3-(3,5-dimethoxyanilino)-1-[2-(4-fluorophenyl)ethyl]-4-(4-methylphenyl)pyrrole-2,5-dione?
The InChIKey is RMXQYLFZGUHADN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25FN2O4/c1-17-4-8-19(9-5-17)24-25(29-21-14-22(33-2)16-23(15-21)34-3)27(32)30(26(24)31)13-12-18-6-10-20(28)11-7-18/h4-11,14-16,29H,12-13H2,1-3H3.
What are the key properties of 3-(3,5-dimethoxyanilino)-1-[2-(4-fluorophenyl)ethyl]-4-(4-methylphenyl)pyrrole-2,5-dione?
3-(3,5-dimethoxyanilino)-1-[2-(4-fluorophenyl)ethyl]-4-(4-methylphenyl)pyrrole-2,5-dione has a molecular weight of 460.51 g/mol, XLogP of 4.59, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,5-dimethoxyanilino)-1-[2-(4-fluorophenyl)ethyl]-4-(4-methylphenyl)pyrrole-2,5-dione is sourced from PubChem (CID 110600331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).