2-[(3-chloro-4-fluorophenyl)methyl]-5-iodoisoindole-1,3-dione

C15H8ClFINO2 — CID 103042234

IUPAC2-[(3-chloro-4-fluorophenyl)methyl]-5-iodoisoindole-1,3-dione
SMILESO=C1c2ccc(I)cc2C(=O)N1Cc1ccc(F)c(Cl)c1
InChIInChI=1S/C15H8ClFINO2/c16-12-5-8(1-4-13(12)17)7-19-14(20)10-3-2-9(18)6-11(10)15(19)21/h1-6H,7H2
InChIKeyVMCZKEFOSXDHBG-UHFFFAOYSA-N
MW415.59 g/mol
LogP3.88
Rot. Bonds2

About 2-[(3-chloro-4-fluorophenyl)methyl]-5-iodoisoindole-1,3-dione

2-[(3-chloro-4-fluorophenyl)methyl]-5-iodoisoindole-1,3-dione (PubChem CID 103042234) has the molecular formula C15H8ClFINO2 and a molecular weight of 415.59 g/mol. Its IUPAC name is 2-[(3-chloro-4-fluorophenyl)methyl]-5-iodoisoindole-1,3-dione.

Molecular Properties

Compound Name2-[(3-chloro-4-fluorophenyl)methyl]-5-iodoisoindole-1,3-dione
PubChem CID103042234
Molecular FormulaC15H8ClFINO2
Molecular Weight415.59 g/mol
Exact Mass414.93
IUPAC Name2-[(3-chloro-4-fluorophenyl)methyl]-5-iodoisoindole-1,3-dione
SMILESO=C1c2ccc(I)cc2C(=O)N1Cc1ccc(F)c(Cl)c1
InChIInChI=1S/C15H8ClFINO2/c16-12-5-8(1-4-13(12)17)7-19-14(20)10-3-2-9(18)6-11(10)15(19)21/h1-6H,7H2
InChIKeyVMCZKEFOSXDHBG-UHFFFAOYSA-N
XLogP3.88
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.59
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(3-chloro-4-fluorophenyl)methyl]-5-iodoisoindole-1,3-dione?
The IUPAC name of 2-[(3-chloro-4-fluorophenyl)methyl]-5-iodoisoindole-1,3-dione (CID 103042234) is 2-[(3-chloro-4-fluorophenyl)methyl]-5-iodoisoindole-1,3-dione.
What is the SMILES notation for 2-[(3-chloro-4-fluorophenyl)methyl]-5-iodoisoindole-1,3-dione?
The canonical SMILES for 2-[(3-chloro-4-fluorophenyl)methyl]-5-iodoisoindole-1,3-dione is O=C1c2ccc(I)cc2C(=O)N1Cc1ccc(F)c(Cl)c1.
What is the InChIKey of 2-[(3-chloro-4-fluorophenyl)methyl]-5-iodoisoindole-1,3-dione?
The InChIKey is VMCZKEFOSXDHBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H8ClFINO2/c16-12-5-8(1-4-13(12)17)7-19-14(20)10-3-2-9(18)6-11(10)15(19)21/h1-6H,7H2.
What are the key properties of 2-[(3-chloro-4-fluorophenyl)methyl]-5-iodoisoindole-1,3-dione?
2-[(3-chloro-4-fluorophenyl)methyl]-5-iodoisoindole-1,3-dione has a molecular weight of 415.59 g/mol, XLogP of 3.88, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-chloro-4-fluorophenyl)methyl]-5-iodoisoindole-1,3-dione is sourced from PubChem (CID 103042234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).