2-(4-chlorophenyl)-5-(3-fluoroazetidine-1-carbonyl)isoindole-1,3-dione

C18H12ClFN2O3 — CID 167939575

IUPAC2-(4-chlorophenyl)-5-(3-fluoroazetidine-1-carbonyl)isoindole-1,3-dione
SMILESO=C(c1ccc2c(c1)C(=O)N(c1ccc(Cl)cc1)C2=O)N1CC(F)C1
InChIInChI=1S/C18H12ClFN2O3/c19-11-2-4-13(5-3-11)22-17(24)14-6-1-10(7-15(14)18(22)25)16(23)21-8-12(20)9-21/h1-7,12H,8-9H2
InChIKeyMLOSHHVQPNOBOR-UHFFFAOYSA-N
MW358.76 g/mol
LogP2.93
Rot. Bonds2

About 2-(4-chlorophenyl)-5-(3-fluoroazetidine-1-carbonyl)isoindole-1,3-dione

2-(4-chlorophenyl)-5-(3-fluoroazetidine-1-carbonyl)isoindole-1,3-dione (PubChem CID 167939575) has the molecular formula C18H12ClFN2O3 and a molecular weight of 358.76 g/mol. Its IUPAC name is 2-(4-chlorophenyl)-5-(3-fluoroazetidine-1-carbonyl)isoindole-1,3-dione.

Molecular Properties

Compound Name2-(4-chlorophenyl)-5-(3-fluoroazetidine-1-carbonyl)isoindole-1,3-dione
PubChem CID167939575
Molecular FormulaC18H12ClFN2O3
Molecular Weight358.76 g/mol
Exact Mass358.05
IUPAC Name2-(4-chlorophenyl)-5-(3-fluoroazetidine-1-carbonyl)isoindole-1,3-dione
SMILESO=C(c1ccc2c(c1)C(=O)N(c1ccc(Cl)cc1)C2=O)N1CC(F)C1
InChIInChI=1S/C18H12ClFN2O3/c19-11-2-4-13(5-3-11)22-17(24)14-6-1-10(7-15(14)18(22)25)16(23)21-8-12(20)9-21/h1-7,12H,8-9H2
InChIKeyMLOSHHVQPNOBOR-UHFFFAOYSA-N
XLogP2.93
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.76
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)-5-(3-fluoroazetidine-1-carbonyl)isoindole-1,3-dione?
The IUPAC name of 2-(4-chlorophenyl)-5-(3-fluoroazetidine-1-carbonyl)isoindole-1,3-dione (CID 167939575) is 2-(4-chlorophenyl)-5-(3-fluoroazetidine-1-carbonyl)isoindole-1,3-dione.
What is the SMILES notation for 2-(4-chlorophenyl)-5-(3-fluoroazetidine-1-carbonyl)isoindole-1,3-dione?
The canonical SMILES for 2-(4-chlorophenyl)-5-(3-fluoroazetidine-1-carbonyl)isoindole-1,3-dione is O=C(c1ccc2c(c1)C(=O)N(c1ccc(Cl)cc1)C2=O)N1CC(F)C1.
What is the InChIKey of 2-(4-chlorophenyl)-5-(3-fluoroazetidine-1-carbonyl)isoindole-1,3-dione?
The InChIKey is MLOSHHVQPNOBOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12ClFN2O3/c19-11-2-4-13(5-3-11)22-17(24)14-6-1-10(7-15(14)18(22)25)16(23)21-8-12(20)9-21/h1-7,12H,8-9H2.
What are the key properties of 2-(4-chlorophenyl)-5-(3-fluoroazetidine-1-carbonyl)isoindole-1,3-dione?
2-(4-chlorophenyl)-5-(3-fluoroazetidine-1-carbonyl)isoindole-1,3-dione has a molecular weight of 358.76 g/mol, XLogP of 2.93, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)-5-(3-fluoroazetidine-1-carbonyl)isoindole-1,3-dione is sourced from PubChem (CID 167939575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).