4-chloro-2-[1-[5-chloro-6-(2,2-difluoroethoxy)-3-pyridinyl]ethyl]-3H-isoindol-1-one

C17H14Cl2F2N2O2 — CID 147339600

IUPAC4-chloro-2-[1-[5-chloro-6-(2,2-difluoroethoxy)-3-pyridinyl]ethyl]-3H-isoindol-1-one
SMILESCC(c1cnc(OCC(F)F)c(Cl)c1)N1Cc2c(Cl)cccc2C1=O
InChIInChI=1S/C17H14Cl2F2N2O2/c1-9(10-5-14(19)16(22-6-10)25-8-15(20)21)23-7-12-11(17(23)24)3-2-4-13(12)18/h2-6,9,15H,7-8H2,1H3
InChIKeyDDFGSHXHMXMMOI-UHFFFAOYSA-N
MW387.21 g/mol
LogP4.75
Rot. Bonds5

About 4-chloro-2-[1-[5-chloro-6-(2,2-difluoroethoxy)-3-pyridinyl]ethyl]-3H-isoindol-1-one

4-chloro-2-[1-[5-chloro-6-(2,2-difluoroethoxy)-3-pyridinyl]ethyl]-3H-isoindol-1-one (PubChem CID 147339600) has the molecular formula C17H14Cl2F2N2O2 and a molecular weight of 387.21 g/mol. Its IUPAC name is 4-chloro-2-[1-[5-chloro-6-(2,2-difluoroethoxy)-3-pyridinyl]ethyl]-3H-isoindol-1-one.

Molecular Properties

Compound Name4-chloro-2-[1-[5-chloro-6-(2,2-difluoroethoxy)-3-pyridinyl]ethyl]-3H-isoindol-1-one
PubChem CID147339600
Molecular FormulaC17H14Cl2F2N2O2
Molecular Weight387.21 g/mol
Exact Mass386.04
IUPAC Name4-chloro-2-[1-[5-chloro-6-(2,2-difluoroethoxy)-3-pyridinyl]ethyl]-3H-isoindol-1-one
SMILESCC(c1cnc(OCC(F)F)c(Cl)c1)N1Cc2c(Cl)cccc2C1=O
InChIInChI=1S/C17H14Cl2F2N2O2/c1-9(10-5-14(19)16(22-6-10)25-8-15(20)21)23-7-12-11(17(23)24)3-2-4-13(12)18/h2-6,9,15H,7-8H2,1H3
InChIKeyDDFGSHXHMXMMOI-UHFFFAOYSA-N
XLogP4.75
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.21
LogP ≤ 54.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-[1-[5-chloro-6-(2,2-difluoroethoxy)-3-pyridinyl]ethyl]-3H-isoindol-1-one?
The IUPAC name of 4-chloro-2-[1-[5-chloro-6-(2,2-difluoroethoxy)-3-pyridinyl]ethyl]-3H-isoindol-1-one (CID 147339600) is 4-chloro-2-[1-[5-chloro-6-(2,2-difluoroethoxy)-3-pyridinyl]ethyl]-3H-isoindol-1-one.
What is the SMILES notation for 4-chloro-2-[1-[5-chloro-6-(2,2-difluoroethoxy)-3-pyridinyl]ethyl]-3H-isoindol-1-one?
The canonical SMILES for 4-chloro-2-[1-[5-chloro-6-(2,2-difluoroethoxy)-3-pyridinyl]ethyl]-3H-isoindol-1-one is CC(c1cnc(OCC(F)F)c(Cl)c1)N1Cc2c(Cl)cccc2C1=O.
What is the InChIKey of 4-chloro-2-[1-[5-chloro-6-(2,2-difluoroethoxy)-3-pyridinyl]ethyl]-3H-isoindol-1-one?
The InChIKey is DDFGSHXHMXMMOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14Cl2F2N2O2/c1-9(10-5-14(19)16(22-6-10)25-8-15(20)21)23-7-12-11(17(23)24)3-2-4-13(12)18/h2-6,9,15H,7-8H2,1H3.
What are the key properties of 4-chloro-2-[1-[5-chloro-6-(2,2-difluoroethoxy)-3-pyridinyl]ethyl]-3H-isoindol-1-one?
4-chloro-2-[1-[5-chloro-6-(2,2-difluoroethoxy)-3-pyridinyl]ethyl]-3H-isoindol-1-one has a molecular weight of 387.21 g/mol, XLogP of 4.75, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-[1-[5-chloro-6-(2,2-difluoroethoxy)-3-pyridinyl]ethyl]-3H-isoindol-1-one is sourced from PubChem (CID 147339600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).