4-(4-chlorophenoxy)-2-quinolin-8-ylisoindole-1,3-dione

C23H13ClN2O3 — CID 1329880

IUPAC4-(4-chlorophenoxy)-2-quinolin-8-ylisoindole-1,3-dione
SMILESO=C1c2cccc(Oc3ccc(Cl)cc3)c2C(=O)N1c1cccc2cccnc12
InChIInChI=1S/C23H13ClN2O3/c24-15-9-11-16(12-10-15)29-19-8-2-6-17-20(19)23(28)26(22(17)27)18-7-1-4-14-5-3-13-25-21(14)18/h1-13H
InChIKeyMILBPIYLHAACGX-UHFFFAOYSA-N
MW400.82 g/mol
LogP5.48
Rot. Bonds3

About 4-(4-chlorophenoxy)-2-quinolin-8-ylisoindole-1,3-dione

4-(4-chlorophenoxy)-2-quinolin-8-ylisoindole-1,3-dione (PubChem CID 1329880) has the molecular formula C23H13ClN2O3 and a molecular weight of 400.82 g/mol. Its IUPAC name is 4-(4-chlorophenoxy)-2-quinolin-8-ylisoindole-1,3-dione.

Molecular Properties

Compound Name4-(4-chlorophenoxy)-2-quinolin-8-ylisoindole-1,3-dione
PubChem CID1329880
Molecular FormulaC23H13ClN2O3
Molecular Weight400.82 g/mol
Exact Mass400.06
IUPAC Name4-(4-chlorophenoxy)-2-quinolin-8-ylisoindole-1,3-dione
SMILESO=C1c2cccc(Oc3ccc(Cl)cc3)c2C(=O)N1c1cccc2cccnc12
InChIInChI=1S/C23H13ClN2O3/c24-15-9-11-16(12-10-15)29-19-8-2-6-17-20(19)23(28)26(22(17)27)18-7-1-4-14-5-3-13-25-21(14)18/h1-13H
InChIKeyMILBPIYLHAACGX-UHFFFAOYSA-N
XLogP5.48
TPSA59.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.82
LogP ≤ 55.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(4-chlorophenoxy)-2-quinolin-8-ylisoindole-1,3-dione?
The IUPAC name of 4-(4-chlorophenoxy)-2-quinolin-8-ylisoindole-1,3-dione (CID 1329880) is 4-(4-chlorophenoxy)-2-quinolin-8-ylisoindole-1,3-dione.
What is the SMILES notation for 4-(4-chlorophenoxy)-2-quinolin-8-ylisoindole-1,3-dione?
The canonical SMILES for 4-(4-chlorophenoxy)-2-quinolin-8-ylisoindole-1,3-dione is O=C1c2cccc(Oc3ccc(Cl)cc3)c2C(=O)N1c1cccc2cccnc12.
What is the InChIKey of 4-(4-chlorophenoxy)-2-quinolin-8-ylisoindole-1,3-dione?
The InChIKey is MILBPIYLHAACGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H13ClN2O3/c24-15-9-11-16(12-10-15)29-19-8-2-6-17-20(19)23(28)26(22(17)27)18-7-1-4-14-5-3-13-25-21(14)18/h1-13H.
What are the key properties of 4-(4-chlorophenoxy)-2-quinolin-8-ylisoindole-1,3-dione?
4-(4-chlorophenoxy)-2-quinolin-8-ylisoindole-1,3-dione has a molecular weight of 400.82 g/mol, XLogP of 5.48, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chlorophenoxy)-2-quinolin-8-ylisoindole-1,3-dione is sourced from PubChem (CID 1329880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).