3-[[2-(4-chloro-3-methoxyphenyl)-2-fluoroethyl]amino]pyrrole-2,5-dione

C13H12ClFN2O3 — CID 167962437

IUPAC3-[[2-(4-chloro-3-methoxyphenyl)-2-fluoroethyl]amino]pyrrole-2,5-dione
SMILESCOc1cc(C(F)CNC2=CC(=O)NC2=O)ccc1Cl
InChIInChI=1S/C13H12ClFN2O3/c1-20-11-4-7(2-3-8(11)14)9(15)6-16-10-5-12(18)17-13(10)19/h2-5,9H,6H2,1H3,(H2,16,17,18,19)
InChIKeyUDXYGZXBTSLRIM-UHFFFAOYSA-N
MW298.70 g/mol
LogP1.49
Rot. Bonds5

About 3-[[2-(4-chloro-3-methoxyphenyl)-2-fluoroethyl]amino]pyrrole-2,5-dione

3-[[2-(4-chloro-3-methoxyphenyl)-2-fluoroethyl]amino]pyrrole-2,5-dione (PubChem CID 167962437) has the molecular formula C13H12ClFN2O3 and a molecular weight of 298.70 g/mol. Its IUPAC name is 3-[[2-(4-chloro-3-methoxyphenyl)-2-fluoroethyl]amino]pyrrole-2,5-dione.

Molecular Properties

Compound Name3-[[2-(4-chloro-3-methoxyphenyl)-2-fluoroethyl]amino]pyrrole-2,5-dione
PubChem CID167962437
Molecular FormulaC13H12ClFN2O3
Molecular Weight298.70 g/mol
Exact Mass298.05
IUPAC Name3-[[2-(4-chloro-3-methoxyphenyl)-2-fluoroethyl]amino]pyrrole-2,5-dione
SMILESCOc1cc(C(F)CNC2=CC(=O)NC2=O)ccc1Cl
InChIInChI=1S/C13H12ClFN2O3/c1-20-11-4-7(2-3-8(11)14)9(15)6-16-10-5-12(18)17-13(10)19/h2-5,9H,6H2,1H3,(H2,16,17,18,19)
InChIKeyUDXYGZXBTSLRIM-UHFFFAOYSA-N
XLogP1.49
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.70
LogP ≤ 51.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[[2-(4-chloro-3-methoxyphenyl)-2-fluoroethyl]amino]pyrrole-2,5-dione?
The IUPAC name of 3-[[2-(4-chloro-3-methoxyphenyl)-2-fluoroethyl]amino]pyrrole-2,5-dione (CID 167962437) is 3-[[2-(4-chloro-3-methoxyphenyl)-2-fluoroethyl]amino]pyrrole-2,5-dione.
What is the SMILES notation for 3-[[2-(4-chloro-3-methoxyphenyl)-2-fluoroethyl]amino]pyrrole-2,5-dione?
The canonical SMILES for 3-[[2-(4-chloro-3-methoxyphenyl)-2-fluoroethyl]amino]pyrrole-2,5-dione is COc1cc(C(F)CNC2=CC(=O)NC2=O)ccc1Cl.
What is the InChIKey of 3-[[2-(4-chloro-3-methoxyphenyl)-2-fluoroethyl]amino]pyrrole-2,5-dione?
The InChIKey is UDXYGZXBTSLRIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12ClFN2O3/c1-20-11-4-7(2-3-8(11)14)9(15)6-16-10-5-12(18)17-13(10)19/h2-5,9H,6H2,1H3,(H2,16,17,18,19).
What are the key properties of 3-[[2-(4-chloro-3-methoxyphenyl)-2-fluoroethyl]amino]pyrrole-2,5-dione?
3-[[2-(4-chloro-3-methoxyphenyl)-2-fluoroethyl]amino]pyrrole-2,5-dione has a molecular weight of 298.70 g/mol, XLogP of 1.49, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(4-chloro-3-methoxyphenyl)-2-fluoroethyl]amino]pyrrole-2,5-dione is sourced from PubChem (CID 167962437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).