2-[[5-chloro-6-(2,2-difluoroethoxy)-3-pyridinyl]methyl]isoindole-1,3-dione

C16H11ClF2N2O3 — CID 87426621

IUPAC2-[[5-chloro-6-(2,2-difluoroethoxy)-3-pyridinyl]methyl]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1Cc1cnc(OCC(F)F)c(Cl)c1
InChIInChI=1S/C16H11ClF2N2O3/c17-12-5-9(6-20-14(12)24-8-13(18)19)7-21-15(22)10-3-1-2-4-11(10)16(21)23/h1-6,13H,7-8H2
InChIKeyJLAFUWGVHXYMBT-UHFFFAOYSA-N
MW352.72 g/mol
LogP3.18
Rot. Bonds5

About 2-[[5-chloro-6-(2,2-difluoroethoxy)-3-pyridinyl]methyl]isoindole-1,3-dione

2-[[5-chloro-6-(2,2-difluoroethoxy)-3-pyridinyl]methyl]isoindole-1,3-dione (PubChem CID 87426621) has the molecular formula C16H11ClF2N2O3 and a molecular weight of 352.72 g/mol. Its IUPAC name is 2-[[5-chloro-6-(2,2-difluoroethoxy)-3-pyridinyl]methyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[[5-chloro-6-(2,2-difluoroethoxy)-3-pyridinyl]methyl]isoindole-1,3-dione
PubChem CID87426621
Molecular FormulaC16H11ClF2N2O3
Molecular Weight352.72 g/mol
Exact Mass352.04
IUPAC Name2-[[5-chloro-6-(2,2-difluoroethoxy)-3-pyridinyl]methyl]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1Cc1cnc(OCC(F)F)c(Cl)c1
InChIInChI=1S/C16H11ClF2N2O3/c17-12-5-9(6-20-14(12)24-8-13(18)19)7-21-15(22)10-3-1-2-4-11(10)16(21)23/h1-6,13H,7-8H2
InChIKeyJLAFUWGVHXYMBT-UHFFFAOYSA-N
XLogP3.18
TPSA59.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.72
LogP ≤ 53.18
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 2-[[5-chloro-6-(2,2-difluoroethoxy)-3-pyridinyl]methyl]isoindole-1,3-dione?
The IUPAC name of 2-[[5-chloro-6-(2,2-difluoroethoxy)-3-pyridinyl]methyl]isoindole-1,3-dione (CID 87426621) is 2-[[5-chloro-6-(2,2-difluoroethoxy)-3-pyridinyl]methyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[[5-chloro-6-(2,2-difluoroethoxy)-3-pyridinyl]methyl]isoindole-1,3-dione?
The canonical SMILES for 2-[[5-chloro-6-(2,2-difluoroethoxy)-3-pyridinyl]methyl]isoindole-1,3-dione is O=C1c2ccccc2C(=O)N1Cc1cnc(OCC(F)F)c(Cl)c1.
What is the InChIKey of 2-[[5-chloro-6-(2,2-difluoroethoxy)-3-pyridinyl]methyl]isoindole-1,3-dione?
The InChIKey is JLAFUWGVHXYMBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11ClF2N2O3/c17-12-5-9(6-20-14(12)24-8-13(18)19)7-21-15(22)10-3-1-2-4-11(10)16(21)23/h1-6,13H,7-8H2.
What are the key properties of 2-[[5-chloro-6-(2,2-difluoroethoxy)-3-pyridinyl]methyl]isoindole-1,3-dione?
2-[[5-chloro-6-(2,2-difluoroethoxy)-3-pyridinyl]methyl]isoindole-1,3-dione has a molecular weight of 352.72 g/mol, XLogP of 3.18, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-chloro-6-(2,2-difluoroethoxy)-3-pyridinyl]methyl]isoindole-1,3-dione is sourced from PubChem (CID 87426621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).