2-[(4-chlorophenyl)methyl]-5-fluoro-7-iodo-3H-isoindol-1-one

C15H10ClFINO — CID 67251336

IUPAC2-[(4-chlorophenyl)methyl]-5-fluoro-7-iodo-3H-isoindol-1-one
SMILESO=C1c2c(I)cc(F)cc2CN1Cc1ccc(Cl)cc1
InChIInChI=1S/C15H10ClFINO/c16-11-3-1-9(2-4-11)7-19-8-10-5-12(17)6-13(18)14(10)15(19)20/h1-6H,7-8H2
InChIKeyUPIJZFQPJATARC-UHFFFAOYSA-N
MW401.61 g/mol
LogP4.24
Rot. Bonds2

About 2-[(4-chlorophenyl)methyl]-5-fluoro-7-iodo-3H-isoindol-1-one

2-[(4-chlorophenyl)methyl]-5-fluoro-7-iodo-3H-isoindol-1-one (PubChem CID 67251336) has the molecular formula C15H10ClFINO and a molecular weight of 401.61 g/mol. Its IUPAC name is 2-[(4-chlorophenyl)methyl]-5-fluoro-7-iodo-3H-isoindol-1-one.

Molecular Properties

Compound Name2-[(4-chlorophenyl)methyl]-5-fluoro-7-iodo-3H-isoindol-1-one
PubChem CID67251336
Molecular FormulaC15H10ClFINO
Molecular Weight401.61 g/mol
Exact Mass400.95
IUPAC Name2-[(4-chlorophenyl)methyl]-5-fluoro-7-iodo-3H-isoindol-1-one
SMILESO=C1c2c(I)cc(F)cc2CN1Cc1ccc(Cl)cc1
InChIInChI=1S/C15H10ClFINO/c16-11-3-1-9(2-4-11)7-19-8-10-5-12(17)6-13(18)14(10)15(19)20/h1-6H,7-8H2
InChIKeyUPIJZFQPJATARC-UHFFFAOYSA-N
XLogP4.24
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.61
LogP ≤ 54.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 2-[(4-chlorophenyl)methyl]-5-fluoro-7-iodo-3H-isoindol-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-Benzylisoindolin-1-one
CID 1485883
6-Chloro-2,3-dihydro-1H-isoindol-1-one
CID 12496475
2-[(2-Fluorophenyl)methyl]isoindole-1,3-dione
CID 7688293
1-(4-Chlorophenyl)-3-oxoisoindoline
CID 5073852
N-[(4-chlorophenyl)methyl]-3-(1,3-dioxoisoindol-2-yl)propanamide
CID 3579153
2-[4-[(4-Chlorophenyl)methyl-methylamino]butyl]isoindole-1,3-dione
CID 18151770
2-{4-[3-(4-Chloro-phenyl)-pyrrolidin-1-yl]-butyl}-2,3-dihydro-isoindol-1-one
CID 44278267
2-[2-[4-(4-chlorophenyl)-3,6-dihydro-2H-pyridin-1-yl]ethyl]isoindole-1,3-dione
CID 90655822
2-[5-[(3-Chlorophenyl)methyl-methylamino]pentyl]isoindole-1,3-dione;hydrochloride
CID 118729300
2-[6-[(3-Chlorophenyl)methyl-methylamino]hexyl]isoindole-1,3-dione;hydrochloride
CID 118729302
2-[7-[(3-Chlorophenyl)methyl-methylamino]heptyl]isoindole-1,3-dione;hydrochloride
CID 118729304
2-[8-[(3-Chlorophenyl)methyl-methylamino]octyl]isoindole-1,3-dione;hydrochloride
CID 118729306

Frequently Asked Questions

What is the IUPAC name of 2-[(4-chlorophenyl)methyl]-5-fluoro-7-iodo-3H-isoindol-1-one?
The IUPAC name of 2-[(4-chlorophenyl)methyl]-5-fluoro-7-iodo-3H-isoindol-1-one (CID 67251336) is 2-[(4-chlorophenyl)methyl]-5-fluoro-7-iodo-3H-isoindol-1-one.
What is the SMILES notation for 2-[(4-chlorophenyl)methyl]-5-fluoro-7-iodo-3H-isoindol-1-one?
The canonical SMILES for 2-[(4-chlorophenyl)methyl]-5-fluoro-7-iodo-3H-isoindol-1-one is O=C1c2c(I)cc(F)cc2CN1Cc1ccc(Cl)cc1.
What is the InChIKey of 2-[(4-chlorophenyl)methyl]-5-fluoro-7-iodo-3H-isoindol-1-one?
The InChIKey is UPIJZFQPJATARC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10ClFINO/c16-11-3-1-9(2-4-11)7-19-8-10-5-12(17)6-13(18)14(10)15(19)20/h1-6H,7-8H2.
What are the key properties of 2-[(4-chlorophenyl)methyl]-5-fluoro-7-iodo-3H-isoindol-1-one?
2-[(4-chlorophenyl)methyl]-5-fluoro-7-iodo-3H-isoindol-1-one has a molecular weight of 401.61 g/mol, XLogP of 4.24, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-chlorophenyl)methyl]-5-fluoro-7-iodo-3H-isoindol-1-one is sourced from PubChem (CID 67251336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).