2-[4-chloro-2-fluoro-5-(pyridin-2-ylmethoxy)phenyl]-4,5,6,7-tetrahydroisoindole-1,3-dione

C20H16ClFN2O3 — CID 14624569

IUPAC2-[4-chloro-2-fluoro-5-(pyridin-2-ylmethoxy)phenyl]-4,5,6,7-tetrahydroisoindole-1,3-dione
SMILESO=C1C2=C(CCCC2)C(=O)N1c1cc(OCc2ccccn2)c(Cl)cc1F
InChIInChI=1S/C20H16ClFN2O3/c21-15-9-16(22)17(10-18(15)27-11-12-5-3-4-8-23-12)24-19(25)13-6-1-2-7-14(13)20(24)26/h3-5,8-10H,1-2,6-7,11H2
InChIKeySFKORSVZZLHPTD-UHFFFAOYSA-N
MW386.81 g/mol
LogP4.20
Rot. Bonds4

About 2-[4-chloro-2-fluoro-5-(pyridin-2-ylmethoxy)phenyl]-4,5,6,7-tetrahydroisoindole-1,3-dione

2-[4-chloro-2-fluoro-5-(pyridin-2-ylmethoxy)phenyl]-4,5,6,7-tetrahydroisoindole-1,3-dione (PubChem CID 14624569) has the molecular formula C20H16ClFN2O3 and a molecular weight of 386.81 g/mol. Its IUPAC name is 2-[4-chloro-2-fluoro-5-(pyridin-2-ylmethoxy)phenyl]-4,5,6,7-tetrahydroisoindole-1,3-dione.

Molecular Properties

Compound Name2-[4-chloro-2-fluoro-5-(pyridin-2-ylmethoxy)phenyl]-4,5,6,7-tetrahydroisoindole-1,3-dione
PubChem CID14624569
Molecular FormulaC20H16ClFN2O3
Molecular Weight386.81 g/mol
Exact Mass386.08
IUPAC Name2-[4-chloro-2-fluoro-5-(pyridin-2-ylmethoxy)phenyl]-4,5,6,7-tetrahydroisoindole-1,3-dione
SMILESO=C1C2=C(CCCC2)C(=O)N1c1cc(OCc2ccccn2)c(Cl)cc1F
InChIInChI=1S/C20H16ClFN2O3/c21-15-9-16(22)17(10-18(15)27-11-12-5-3-4-8-23-12)24-19(25)13-6-1-2-7-14(13)20(24)26/h3-5,8-10H,1-2,6-7,11H2
InChIKeySFKORSVZZLHPTD-UHFFFAOYSA-N
XLogP4.20
TPSA59.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.81
LogP ≤ 54.20
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-[4-chloro-2-fluoro-5-(pyridin-2-ylmethoxy)phenyl]-4,5,6,7-tetrahydroisoindole-1,3-dione?
The IUPAC name of 2-[4-chloro-2-fluoro-5-(pyridin-2-ylmethoxy)phenyl]-4,5,6,7-tetrahydroisoindole-1,3-dione (CID 14624569) is 2-[4-chloro-2-fluoro-5-(pyridin-2-ylmethoxy)phenyl]-4,5,6,7-tetrahydroisoindole-1,3-dione.
What is the SMILES notation for 2-[4-chloro-2-fluoro-5-(pyridin-2-ylmethoxy)phenyl]-4,5,6,7-tetrahydroisoindole-1,3-dione?
The canonical SMILES for 2-[4-chloro-2-fluoro-5-(pyridin-2-ylmethoxy)phenyl]-4,5,6,7-tetrahydroisoindole-1,3-dione is O=C1C2=C(CCCC2)C(=O)N1c1cc(OCc2ccccn2)c(Cl)cc1F.
What is the InChIKey of 2-[4-chloro-2-fluoro-5-(pyridin-2-ylmethoxy)phenyl]-4,5,6,7-tetrahydroisoindole-1,3-dione?
The InChIKey is SFKORSVZZLHPTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16ClFN2O3/c21-15-9-16(22)17(10-18(15)27-11-12-5-3-4-8-23-12)24-19(25)13-6-1-2-7-14(13)20(24)26/h3-5,8-10H,1-2,6-7,11H2.
What are the key properties of 2-[4-chloro-2-fluoro-5-(pyridin-2-ylmethoxy)phenyl]-4,5,6,7-tetrahydroisoindole-1,3-dione?
2-[4-chloro-2-fluoro-5-(pyridin-2-ylmethoxy)phenyl]-4,5,6,7-tetrahydroisoindole-1,3-dione has a molecular weight of 386.81 g/mol, XLogP of 4.20, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-chloro-2-fluoro-5-(pyridin-2-ylmethoxy)phenyl]-4,5,6,7-tetrahydroisoindole-1,3-dione is sourced from PubChem (CID 14624569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).