1-[4-chloro-5-[(4-chlorophenyl)methoxy]-2-fluorophenyl]-3-propan-2-ylidenepyrrolidine-2,5-dione

C20H16Cl2FNO3 — CID 22160035

IUPAC1-[4-chloro-5-[(4-chlorophenyl)methoxy]-2-fluorophenyl]-3-propan-2-ylidenepyrrolidine-2,5-dione
SMILESCC(C)=C1CC(=O)N(c2cc(OCc3ccc(Cl)cc3)c(Cl)cc2F)C1=O
InChIInChI=1S/C20H16Cl2FNO3/c1-11(2)14-7-19(25)24(20(14)26)17-9-18(15(22)8-16(17)23)27-10-12-3-5-13(21)6-4-12/h3-6,8-9H,7,10H2,1-2H3
InChIKeyUNCMIASDFTUAJK-UHFFFAOYSA-N
MW408.26 g/mol
LogP5.31
Rot. Bonds4

About 1-[4-chloro-5-[(4-chlorophenyl)methoxy]-2-fluorophenyl]-3-propan-2-ylidenepyrrolidine-2,5-dione

1-[4-chloro-5-[(4-chlorophenyl)methoxy]-2-fluorophenyl]-3-propan-2-ylidenepyrrolidine-2,5-dione (PubChem CID 22160035) has the molecular formula C20H16Cl2FNO3 and a molecular weight of 408.26 g/mol. Its IUPAC name is 1-[4-chloro-5-[(4-chlorophenyl)methoxy]-2-fluorophenyl]-3-propan-2-ylidenepyrrolidine-2,5-dione.

Molecular Properties

Compound Name1-[4-chloro-5-[(4-chlorophenyl)methoxy]-2-fluorophenyl]-3-propan-2-ylidenepyrrolidine-2,5-dione
PubChem CID22160035
Molecular FormulaC20H16Cl2FNO3
Molecular Weight408.26 g/mol
Exact Mass407.05
IUPAC Name1-[4-chloro-5-[(4-chlorophenyl)methoxy]-2-fluorophenyl]-3-propan-2-ylidenepyrrolidine-2,5-dione
SMILESCC(C)=C1CC(=O)N(c2cc(OCc3ccc(Cl)cc3)c(Cl)cc2F)C1=O
InChIInChI=1S/C20H16Cl2FNO3/c1-11(2)14-7-19(25)24(20(14)26)17-9-18(15(22)8-16(17)23)27-10-12-3-5-13(21)6-4-12/h3-6,8-9H,7,10H2,1-2H3
InChIKeyUNCMIASDFTUAJK-UHFFFAOYSA-N
XLogP5.31
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.26
LogP ≤ 55.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[4-chloro-5-[(4-chlorophenyl)methoxy]-2-fluorophenyl]-3-propan-2-ylidenepyrrolidine-2,5-dione?
The IUPAC name of 1-[4-chloro-5-[(4-chlorophenyl)methoxy]-2-fluorophenyl]-3-propan-2-ylidenepyrrolidine-2,5-dione (CID 22160035) is 1-[4-chloro-5-[(4-chlorophenyl)methoxy]-2-fluorophenyl]-3-propan-2-ylidenepyrrolidine-2,5-dione.
What is the SMILES notation for 1-[4-chloro-5-[(4-chlorophenyl)methoxy]-2-fluorophenyl]-3-propan-2-ylidenepyrrolidine-2,5-dione?
The canonical SMILES for 1-[4-chloro-5-[(4-chlorophenyl)methoxy]-2-fluorophenyl]-3-propan-2-ylidenepyrrolidine-2,5-dione is CC(C)=C1CC(=O)N(c2cc(OCc3ccc(Cl)cc3)c(Cl)cc2F)C1=O.
What is the InChIKey of 1-[4-chloro-5-[(4-chlorophenyl)methoxy]-2-fluorophenyl]-3-propan-2-ylidenepyrrolidine-2,5-dione?
The InChIKey is UNCMIASDFTUAJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16Cl2FNO3/c1-11(2)14-7-19(25)24(20(14)26)17-9-18(15(22)8-16(17)23)27-10-12-3-5-13(21)6-4-12/h3-6,8-9H,7,10H2,1-2H3.
What are the key properties of 1-[4-chloro-5-[(4-chlorophenyl)methoxy]-2-fluorophenyl]-3-propan-2-ylidenepyrrolidine-2,5-dione?
1-[4-chloro-5-[(4-chlorophenyl)methoxy]-2-fluorophenyl]-3-propan-2-ylidenepyrrolidine-2,5-dione has a molecular weight of 408.26 g/mol, XLogP of 5.31, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-chloro-5-[(4-chlorophenyl)methoxy]-2-fluorophenyl]-3-propan-2-ylidenepyrrolidine-2,5-dione is sourced from PubChem (CID 22160035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).