4-acetyl-1-(4-chloro-2-fluorophenyl)-5-(4-methylidenecyclohexyl)pyrrolidine-2,3-dione

C19H19ClFNO3 — CID 90802136

IUPAC4-acetyl-1-(4-chloro-2-fluorophenyl)-5-(4-methylidenecyclohexyl)pyrrolidine-2,3-dione
SMILESC=C1CCC(C2C(C(C)=O)C(=O)C(=O)N2c2ccc(Cl)cc2F)CC1
InChIInChI=1S/C19H19ClFNO3/c1-10-3-5-12(6-4-10)17-16(11(2)23)18(24)19(25)22(17)15-8-7-13(20)9-14(15)21/h7-9,12,16-17H,1,3-6H2,2H3
InChIKeyVFXFSPPJUNKIKE-UHFFFAOYSA-N
MW363.82 g/mol
LogP3.71
Rot. Bonds3

About 4-acetyl-1-(4-chloro-2-fluorophenyl)-5-(4-methylidenecyclohexyl)pyrrolidine-2,3-dione

4-acetyl-1-(4-chloro-2-fluorophenyl)-5-(4-methylidenecyclohexyl)pyrrolidine-2,3-dione (PubChem CID 90802136) has the molecular formula C19H19ClFNO3 and a molecular weight of 363.82 g/mol. Its IUPAC name is 4-acetyl-1-(4-chloro-2-fluorophenyl)-5-(4-methylidenecyclohexyl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name4-acetyl-1-(4-chloro-2-fluorophenyl)-5-(4-methylidenecyclohexyl)pyrrolidine-2,3-dione
PubChem CID90802136
Molecular FormulaC19H19ClFNO3
Molecular Weight363.82 g/mol
Exact Mass363.10
IUPAC Name4-acetyl-1-(4-chloro-2-fluorophenyl)-5-(4-methylidenecyclohexyl)pyrrolidine-2,3-dione
SMILESC=C1CCC(C2C(C(C)=O)C(=O)C(=O)N2c2ccc(Cl)cc2F)CC1
InChIInChI=1S/C19H19ClFNO3/c1-10-3-5-12(6-4-10)17-16(11(2)23)18(24)19(25)22(17)15-8-7-13(20)9-14(15)21/h7-9,12,16-17H,1,3-6H2,2H3
InChIKeyVFXFSPPJUNKIKE-UHFFFAOYSA-N
XLogP3.71
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.82
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-acetyl-1-(4-chloro-2-fluorophenyl)-5-(4-methylidenecyclohexyl)pyrrolidine-2,3-dione?
The IUPAC name of 4-acetyl-1-(4-chloro-2-fluorophenyl)-5-(4-methylidenecyclohexyl)pyrrolidine-2,3-dione (CID 90802136) is 4-acetyl-1-(4-chloro-2-fluorophenyl)-5-(4-methylidenecyclohexyl)pyrrolidine-2,3-dione.
What is the SMILES notation for 4-acetyl-1-(4-chloro-2-fluorophenyl)-5-(4-methylidenecyclohexyl)pyrrolidine-2,3-dione?
The canonical SMILES for 4-acetyl-1-(4-chloro-2-fluorophenyl)-5-(4-methylidenecyclohexyl)pyrrolidine-2,3-dione is C=C1CCC(C2C(C(C)=O)C(=O)C(=O)N2c2ccc(Cl)cc2F)CC1.
What is the InChIKey of 4-acetyl-1-(4-chloro-2-fluorophenyl)-5-(4-methylidenecyclohexyl)pyrrolidine-2,3-dione?
The InChIKey is VFXFSPPJUNKIKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19ClFNO3/c1-10-3-5-12(6-4-10)17-16(11(2)23)18(24)19(25)22(17)15-8-7-13(20)9-14(15)21/h7-9,12,16-17H,1,3-6H2,2H3.
What are the key properties of 4-acetyl-1-(4-chloro-2-fluorophenyl)-5-(4-methylidenecyclohexyl)pyrrolidine-2,3-dione?
4-acetyl-1-(4-chloro-2-fluorophenyl)-5-(4-methylidenecyclohexyl)pyrrolidine-2,3-dione has a molecular weight of 363.82 g/mol, XLogP of 3.71, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-acetyl-1-(4-chloro-2-fluorophenyl)-5-(4-methylidenecyclohexyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 90802136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).