2-[4-[(6-chloro-3-pyridinyl)methoxy]-2-fluorophenyl]isoindole-1,3-dione

C20H12ClFN2O3 — CID 10959927

IUPAC2-[4-[(6-chloro-3-pyridinyl)methoxy]-2-fluorophenyl]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1c1ccc(OCc2ccc(Cl)nc2)cc1F
InChIInChI=1S/C20H12ClFN2O3/c21-18-8-5-12(10-23-18)11-27-13-6-7-17(16(22)9-13)24-19(25)14-3-1-2-4-15(14)20(24)26/h1-10H,11H2
InChIKeyYAKNSSIVBWKDBU-UHFFFAOYSA-N
MW382.78 g/mol
LogP4.25
Rot. Bonds4

About 2-[4-[(6-chloro-3-pyridinyl)methoxy]-2-fluorophenyl]isoindole-1,3-dione

2-[4-[(6-chloro-3-pyridinyl)methoxy]-2-fluorophenyl]isoindole-1,3-dione (PubChem CID 10959927) has the molecular formula C20H12ClFN2O3 and a molecular weight of 382.78 g/mol. Its IUPAC name is 2-[4-[(6-chloro-3-pyridinyl)methoxy]-2-fluorophenyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[4-[(6-chloro-3-pyridinyl)methoxy]-2-fluorophenyl]isoindole-1,3-dione
PubChem CID10959927
Molecular FormulaC20H12ClFN2O3
Molecular Weight382.78 g/mol
Exact Mass382.05
IUPAC Name2-[4-[(6-chloro-3-pyridinyl)methoxy]-2-fluorophenyl]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1c1ccc(OCc2ccc(Cl)nc2)cc1F
InChIInChI=1S/C20H12ClFN2O3/c21-18-8-5-12(10-23-18)11-27-13-6-7-17(16(22)9-13)24-19(25)14-3-1-2-4-15(14)20(24)26/h1-10H,11H2
InChIKeyYAKNSSIVBWKDBU-UHFFFAOYSA-N
XLogP4.25
TPSA59.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.78
LogP ≤ 54.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(6-chloro-3-pyridinyl)methoxy]-2-fluorophenyl]isoindole-1,3-dione?
The IUPAC name of 2-[4-[(6-chloro-3-pyridinyl)methoxy]-2-fluorophenyl]isoindole-1,3-dione (CID 10959927) is 2-[4-[(6-chloro-3-pyridinyl)methoxy]-2-fluorophenyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[4-[(6-chloro-3-pyridinyl)methoxy]-2-fluorophenyl]isoindole-1,3-dione?
The canonical SMILES for 2-[4-[(6-chloro-3-pyridinyl)methoxy]-2-fluorophenyl]isoindole-1,3-dione is O=C1c2ccccc2C(=O)N1c1ccc(OCc2ccc(Cl)nc2)cc1F.
What is the InChIKey of 2-[4-[(6-chloro-3-pyridinyl)methoxy]-2-fluorophenyl]isoindole-1,3-dione?
The InChIKey is YAKNSSIVBWKDBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H12ClFN2O3/c21-18-8-5-12(10-23-18)11-27-13-6-7-17(16(22)9-13)24-19(25)14-3-1-2-4-15(14)20(24)26/h1-10H,11H2.
What are the key properties of 2-[4-[(6-chloro-3-pyridinyl)methoxy]-2-fluorophenyl]isoindole-1,3-dione?
2-[4-[(6-chloro-3-pyridinyl)methoxy]-2-fluorophenyl]isoindole-1,3-dione has a molecular weight of 382.78 g/mol, XLogP of 4.25, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(6-chloro-3-pyridinyl)methoxy]-2-fluorophenyl]isoindole-1,3-dione is sourced from PubChem (CID 10959927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).