2-[(5-ethoxy-2-pyridinyl)methyl]-5-fluoroisoindole-1,3-dione

C16H13FN2O3 — CID 71859703

IUPAC2-[(5-ethoxy-2-pyridinyl)methyl]-5-fluoroisoindole-1,3-dione
SMILESCCOc1ccc(CN2C(=O)c3ccc(F)cc3C2=O)nc1
InChIInChI=1S/C16H13FN2O3/c1-2-22-12-5-4-11(18-8-12)9-19-15(20)13-6-3-10(17)7-14(13)16(19)21/h3-8H,2,9H2,1H3
InChIKeyYGMDDIVXISXVHL-UHFFFAOYSA-N
MW300.29 g/mol
LogP2.42
Rot. Bonds4

About 2-[(5-ethoxy-2-pyridinyl)methyl]-5-fluoroisoindole-1,3-dione

2-[(5-ethoxy-2-pyridinyl)methyl]-5-fluoroisoindole-1,3-dione (PubChem CID 71859703) has the molecular formula C16H13FN2O3 and a molecular weight of 300.29 g/mol. Its IUPAC name is 2-[(5-ethoxy-2-pyridinyl)methyl]-5-fluoroisoindole-1,3-dione.

Molecular Properties

Compound Name2-[(5-ethoxy-2-pyridinyl)methyl]-5-fluoroisoindole-1,3-dione
PubChem CID71859703
Molecular FormulaC16H13FN2O3
Molecular Weight300.29 g/mol
Exact Mass300.09
IUPAC Name2-[(5-ethoxy-2-pyridinyl)methyl]-5-fluoroisoindole-1,3-dione
SMILESCCOc1ccc(CN2C(=O)c3ccc(F)cc3C2=O)nc1
InChIInChI=1S/C16H13FN2O3/c1-2-22-12-5-4-11(18-8-12)9-19-15(20)13-6-3-10(17)7-14(13)16(19)21/h3-8H,2,9H2,1H3
InChIKeyYGMDDIVXISXVHL-UHFFFAOYSA-N
XLogP2.42
TPSA59.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.29
LogP ≤ 52.42
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-ethoxy-2-pyridinyl)methyl]-5-fluoroisoindole-1,3-dione?
The IUPAC name of 2-[(5-ethoxy-2-pyridinyl)methyl]-5-fluoroisoindole-1,3-dione (CID 71859703) is 2-[(5-ethoxy-2-pyridinyl)methyl]-5-fluoroisoindole-1,3-dione.
What is the SMILES notation for 2-[(5-ethoxy-2-pyridinyl)methyl]-5-fluoroisoindole-1,3-dione?
The canonical SMILES for 2-[(5-ethoxy-2-pyridinyl)methyl]-5-fluoroisoindole-1,3-dione is CCOc1ccc(CN2C(=O)c3ccc(F)cc3C2=O)nc1.
What is the InChIKey of 2-[(5-ethoxy-2-pyridinyl)methyl]-5-fluoroisoindole-1,3-dione?
The InChIKey is YGMDDIVXISXVHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13FN2O3/c1-2-22-12-5-4-11(18-8-12)9-19-15(20)13-6-3-10(17)7-14(13)16(19)21/h3-8H,2,9H2,1H3.
What are the key properties of 2-[(5-ethoxy-2-pyridinyl)methyl]-5-fluoroisoindole-1,3-dione?
2-[(5-ethoxy-2-pyridinyl)methyl]-5-fluoroisoindole-1,3-dione has a molecular weight of 300.29 g/mol, XLogP of 2.42, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-ethoxy-2-pyridinyl)methyl]-5-fluoroisoindole-1,3-dione is sourced from PubChem (CID 71859703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).