2-[3-(4-bromo-2-fluorophenyl)-3-(3-iodophenoxy)propyl]isoindole-1,3-dione

C23H16BrFINO3 — CID 70063238

IUPAC2-[3-(4-bromo-2-fluorophenyl)-3-(3-iodophenoxy)propyl]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1CCC(Oc1cccc(I)c1)c1ccc(Br)cc1F
InChIInChI=1S/C23H16BrFINO3/c24-14-8-9-19(20(25)12-14)21(30-16-5-3-4-15(26)13-16)10-11-27-22(28)17-6-1-2-7-18(17)23(27)29/h1-9,12-13,21H,10-11H2
InChIKeyMSPQVNSXBODJRV-UHFFFAOYSA-N
MW580.19 g/mol
LogP6.00
Rot. Bonds6

About 2-[3-(4-bromo-2-fluorophenyl)-3-(3-iodophenoxy)propyl]isoindole-1,3-dione

2-[3-(4-bromo-2-fluorophenyl)-3-(3-iodophenoxy)propyl]isoindole-1,3-dione (PubChem CID 70063238) has the molecular formula C23H16BrFINO3 and a molecular weight of 580.19 g/mol. Its IUPAC name is 2-[3-(4-bromo-2-fluorophenyl)-3-(3-iodophenoxy)propyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[3-(4-bromo-2-fluorophenyl)-3-(3-iodophenoxy)propyl]isoindole-1,3-dione
PubChem CID70063238
Molecular FormulaC23H16BrFINO3
Molecular Weight580.19 g/mol
Exact Mass578.93
IUPAC Name2-[3-(4-bromo-2-fluorophenyl)-3-(3-iodophenoxy)propyl]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1CCC(Oc1cccc(I)c1)c1ccc(Br)cc1F
InChIInChI=1S/C23H16BrFINO3/c24-14-8-9-19(20(25)12-14)21(30-16-5-3-4-15(26)13-16)10-11-27-22(28)17-6-1-2-7-18(17)23(27)29/h1-9,12-13,21H,10-11H2
InChIKeyMSPQVNSXBODJRV-UHFFFAOYSA-N
XLogP6.00
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.19
LogP ≤ 56.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-(4-bromo-2-fluorophenyl)-3-(3-iodophenoxy)propyl]isoindole-1,3-dione?
The IUPAC name of 2-[3-(4-bromo-2-fluorophenyl)-3-(3-iodophenoxy)propyl]isoindole-1,3-dione (CID 70063238) is 2-[3-(4-bromo-2-fluorophenyl)-3-(3-iodophenoxy)propyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[3-(4-bromo-2-fluorophenyl)-3-(3-iodophenoxy)propyl]isoindole-1,3-dione?
The canonical SMILES for 2-[3-(4-bromo-2-fluorophenyl)-3-(3-iodophenoxy)propyl]isoindole-1,3-dione is O=C1c2ccccc2C(=O)N1CCC(Oc1cccc(I)c1)c1ccc(Br)cc1F.
What is the InChIKey of 2-[3-(4-bromo-2-fluorophenyl)-3-(3-iodophenoxy)propyl]isoindole-1,3-dione?
The InChIKey is MSPQVNSXBODJRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16BrFINO3/c24-14-8-9-19(20(25)12-14)21(30-16-5-3-4-15(26)13-16)10-11-27-22(28)17-6-1-2-7-18(17)23(27)29/h1-9,12-13,21H,10-11H2.
What are the key properties of 2-[3-(4-bromo-2-fluorophenyl)-3-(3-iodophenoxy)propyl]isoindole-1,3-dione?
2-[3-(4-bromo-2-fluorophenyl)-3-(3-iodophenoxy)propyl]isoindole-1,3-dione has a molecular weight of 580.19 g/mol, XLogP of 6.00, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4-bromo-2-fluorophenyl)-3-(3-iodophenoxy)propyl]isoindole-1,3-dione is sourced from PubChem (CID 70063238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).