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

C21H21Cl2FN2O2 — CID 130389973

IUPAC4-chloro-2-[1-[5-chloro-6-(2-fluoro-2,3-dimethylbut-3-enoxy)-3-pyridinyl]ethyl]-3H-isoindol-1-one
SMILESC=C(C)C(C)(F)COc1ncc(C(C)N2Cc3c(Cl)cccc3C2=O)cc1Cl
InChIInChI=1S/C21H21Cl2FN2O2/c1-12(2)21(4,24)11-28-19-18(23)8-14(9-25-19)13(3)26-10-16-15(20(26)27)6-5-7-17(16)22/h5-9,13H,1,10-11H2,2-4H3
InChIKeyBKHOLDAJDPTMIT-UHFFFAOYSA-N
MW423.32 g/mol
LogP5.79
Rot. Bonds6

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

4-chloro-2-[1-[5-chloro-6-(2-fluoro-2,3-dimethylbut-3-enoxy)-3-pyridinyl]ethyl]-3H-isoindol-1-one (PubChem CID 130389973) has the molecular formula C21H21Cl2FN2O2 and a molecular weight of 423.32 g/mol. Its IUPAC name is 4-chloro-2-[1-[5-chloro-6-(2-fluoro-2,3-dimethylbut-3-enoxy)-3-pyridinyl]ethyl]-3H-isoindol-1-one.

Molecular Properties

Compound Name4-chloro-2-[1-[5-chloro-6-(2-fluoro-2,3-dimethylbut-3-enoxy)-3-pyridinyl]ethyl]-3H-isoindol-1-one
PubChem CID130389973
Molecular FormulaC21H21Cl2FN2O2
Molecular Weight423.32 g/mol
Exact Mass422.10
IUPAC Name4-chloro-2-[1-[5-chloro-6-(2-fluoro-2,3-dimethylbut-3-enoxy)-3-pyridinyl]ethyl]-3H-isoindol-1-one
SMILESC=C(C)C(C)(F)COc1ncc(C(C)N2Cc3c(Cl)cccc3C2=O)cc1Cl
InChIInChI=1S/C21H21Cl2FN2O2/c1-12(2)21(4,24)11-28-19-18(23)8-14(9-25-19)13(3)26-10-16-15(20(26)27)6-5-7-17(16)22/h5-9,13H,1,10-11H2,2-4H3
InChIKeyBKHOLDAJDPTMIT-UHFFFAOYSA-N
XLogP5.79
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.32
LogP ≤ 55.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-[1-[5-chloro-6-(2-fluoro-2,3-dimethylbut-3-enoxy)-3-pyridinyl]ethyl]-3H-isoindol-1-one?
The IUPAC name of 4-chloro-2-[1-[5-chloro-6-(2-fluoro-2,3-dimethylbut-3-enoxy)-3-pyridinyl]ethyl]-3H-isoindol-1-one (CID 130389973) is 4-chloro-2-[1-[5-chloro-6-(2-fluoro-2,3-dimethylbut-3-enoxy)-3-pyridinyl]ethyl]-3H-isoindol-1-one.
What is the SMILES notation for 4-chloro-2-[1-[5-chloro-6-(2-fluoro-2,3-dimethylbut-3-enoxy)-3-pyridinyl]ethyl]-3H-isoindol-1-one?
The canonical SMILES for 4-chloro-2-[1-[5-chloro-6-(2-fluoro-2,3-dimethylbut-3-enoxy)-3-pyridinyl]ethyl]-3H-isoindol-1-one is C=C(C)C(C)(F)COc1ncc(C(C)N2Cc3c(Cl)cccc3C2=O)cc1Cl.
What is the InChIKey of 4-chloro-2-[1-[5-chloro-6-(2-fluoro-2,3-dimethylbut-3-enoxy)-3-pyridinyl]ethyl]-3H-isoindol-1-one?
The InChIKey is BKHOLDAJDPTMIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21Cl2FN2O2/c1-12(2)21(4,24)11-28-19-18(23)8-14(9-25-19)13(3)26-10-16-15(20(26)27)6-5-7-17(16)22/h5-9,13H,1,10-11H2,2-4H3.
What are the key properties of 4-chloro-2-[1-[5-chloro-6-(2-fluoro-2,3-dimethylbut-3-enoxy)-3-pyridinyl]ethyl]-3H-isoindol-1-one?
4-chloro-2-[1-[5-chloro-6-(2-fluoro-2,3-dimethylbut-3-enoxy)-3-pyridinyl]ethyl]-3H-isoindol-1-one has a molecular weight of 423.32 g/mol, XLogP of 5.79, 6 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-fluoro-2,3-dimethylbut-3-enoxy)-3-pyridinyl]ethyl]-3H-isoindol-1-one is sourced from PubChem (CID 130389973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).