3-(2,3-dimethylanilino)-4-(4-fluorophenyl)-1-[2-(4-methoxyphenyl)ethyl]pyrrole-2,5-dione

C27H25FN2O3 — CID 110585999

IUPAC3-(2,3-dimethylanilino)-4-(4-fluorophenyl)-1-[2-(4-methoxyphenyl)ethyl]pyrrole-2,5-dione
SMILESCOc1ccc(CCN2C(=O)C(Nc3cccc(C)c3C)=C(c3ccc(F)cc3)C2=O)cc1
InChIInChI=1S/C27H25FN2O3/c1-17-5-4-6-23(18(17)2)29-25-24(20-9-11-21(28)12-10-20)26(31)30(27(25)32)16-15-19-7-13-22(33-3)14-8-19/h4-14,29H,15-16H2,1-3H3
InChIKeyUZAWNGGQZGNNTH-UHFFFAOYSA-N
MW444.51 g/mol
LogP4.89
Rot. Bonds7

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

3-(2,3-dimethylanilino)-4-(4-fluorophenyl)-1-[2-(4-methoxyphenyl)ethyl]pyrrole-2,5-dione (PubChem CID 110585999) has the molecular formula C27H25FN2O3 and a molecular weight of 444.51 g/mol. Its IUPAC name is 3-(2,3-dimethylanilino)-4-(4-fluorophenyl)-1-[2-(4-methoxyphenyl)ethyl]pyrrole-2,5-dione.

Molecular Properties

Compound Name3-(2,3-dimethylanilino)-4-(4-fluorophenyl)-1-[2-(4-methoxyphenyl)ethyl]pyrrole-2,5-dione
PubChem CID110585999
Molecular FormulaC27H25FN2O3
Molecular Weight444.51 g/mol
Exact Mass444.18
IUPAC Name3-(2,3-dimethylanilino)-4-(4-fluorophenyl)-1-[2-(4-methoxyphenyl)ethyl]pyrrole-2,5-dione
SMILESCOc1ccc(CCN2C(=O)C(Nc3cccc(C)c3C)=C(c3ccc(F)cc3)C2=O)cc1
InChIInChI=1S/C27H25FN2O3/c1-17-5-4-6-23(18(17)2)29-25-24(20-9-11-21(28)12-10-20)26(31)30(27(25)32)16-15-19-7-13-22(33-3)14-8-19/h4-14,29H,15-16H2,1-3H3
InChIKeyUZAWNGGQZGNNTH-UHFFFAOYSA-N
XLogP4.89
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.51
LogP ≤ 54.89
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-(2,3-dimethylanilino)-1-[2-(4-fluorophenyl)ethyl]-4-(4-methylphenyl)pyrrole-2,5-dione
CID 110600349
1-[2-(4-fluorophenyl)ethyl]-3-(3-methoxyanilino)-4-(4-methylphenyl)pyrrole-2,5-dione
CID 110600332
3-(2,3-dimethylanilino)-4-(4-fluorophenyl)-1-(4-methoxyphenyl)pyrrole-2,5-dione
CID 110586852
3-(3,5-dimethoxyanilino)-1-[2-(4-fluorophenyl)ethyl]-4-(4-methylphenyl)pyrrole-2,5-dione
CID 110600331
3-(4-ethoxyanilino)-1-[2-(4-fluorophenyl)ethyl]-4-(4-methoxyphenyl)pyrrole-2,5-dione
CID 110592570
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-(2-ethoxyanilino)-4-(4-fluorophenyl)-1-(2-phenylethyl)pyrrole-2,5-dione
CID 110585973
3-(5-chloro-2-methylanilino)-1-[2-(4-chlorophenyl)ethyl]-4-(4-fluorophenyl)pyrrole-2,5-dione
CID 110585934
3-(2,5-dimethylanilino)-4-(4-fluorophenyl)-1-(2-phenylethyl)pyrrole-2,5-dione
CID 110585982
3-(2,5-dimethoxyanilino)-1-[2-(4-methoxyphenyl)ethyl]-4-phenylpyrrole-2,5-dione
CID 110594208
3-(2,3-dimethylanilino)-4-(4-fluorophenyl)-1-(furan-2-ylmethyl)pyrrole-2,5-dione
CID 110586124

Frequently Asked Questions

What is the IUPAC name of 3-(2,3-dimethylanilino)-4-(4-fluorophenyl)-1-[2-(4-methoxyphenyl)ethyl]pyrrole-2,5-dione?
The IUPAC name of 3-(2,3-dimethylanilino)-4-(4-fluorophenyl)-1-[2-(4-methoxyphenyl)ethyl]pyrrole-2,5-dione (CID 110585999) is 3-(2,3-dimethylanilino)-4-(4-fluorophenyl)-1-[2-(4-methoxyphenyl)ethyl]pyrrole-2,5-dione.
What is the SMILES notation for 3-(2,3-dimethylanilino)-4-(4-fluorophenyl)-1-[2-(4-methoxyphenyl)ethyl]pyrrole-2,5-dione?
The canonical SMILES for 3-(2,3-dimethylanilino)-4-(4-fluorophenyl)-1-[2-(4-methoxyphenyl)ethyl]pyrrole-2,5-dione is COc1ccc(CCN2C(=O)C(Nc3cccc(C)c3C)=C(c3ccc(F)cc3)C2=O)cc1.
What is the InChIKey of 3-(2,3-dimethylanilino)-4-(4-fluorophenyl)-1-[2-(4-methoxyphenyl)ethyl]pyrrole-2,5-dione?
The InChIKey is UZAWNGGQZGNNTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25FN2O3/c1-17-5-4-6-23(18(17)2)29-25-24(20-9-11-21(28)12-10-20)26(31)30(27(25)32)16-15-19-7-13-22(33-3)14-8-19/h4-14,29H,15-16H2,1-3H3.
What are the key properties of 3-(2,3-dimethylanilino)-4-(4-fluorophenyl)-1-[2-(4-methoxyphenyl)ethyl]pyrrole-2,5-dione?
3-(2,3-dimethylanilino)-4-(4-fluorophenyl)-1-[2-(4-methoxyphenyl)ethyl]pyrrole-2,5-dione has a molecular weight of 444.51 g/mol, XLogP of 4.89, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,3-dimethylanilino)-4-(4-fluorophenyl)-1-[2-(4-methoxyphenyl)ethyl]pyrrole-2,5-dione is sourced from PubChem (CID 110585999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).