2-[(3-chloropyrazin-2-yl)-(4-fluoro-3-phenylmethoxyphenyl)methyl]isoindole-1,3-dione

C26H17ClFN3O3 — CID 59852771

IUPAC2-[(3-chloropyrazin-2-yl)-(4-fluoro-3-phenylmethoxyphenyl)methyl]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1C(c1ccc(F)c(OCc2ccccc2)c1)c1nccnc1Cl
InChIInChI=1S/C26H17ClFN3O3/c27-24-22(29-12-13-30-24)23(31-25(32)18-8-4-5-9-19(18)26(31)33)17-10-11-20(28)21(14-17)34-15-16-6-2-1-3-7-16/h1-14,23H,15H2
InChIKeyMKFGSHVKBAYLQE-UHFFFAOYSA-N
MW473.89 g/mol
LogP5.23
Rot. Bonds6

About 2-[(3-chloropyrazin-2-yl)-(4-fluoro-3-phenylmethoxyphenyl)methyl]isoindole-1,3-dione

2-[(3-chloropyrazin-2-yl)-(4-fluoro-3-phenylmethoxyphenyl)methyl]isoindole-1,3-dione (PubChem CID 59852771) has the molecular formula C26H17ClFN3O3 and a molecular weight of 473.89 g/mol. Its IUPAC name is 2-[(3-chloropyrazin-2-yl)-(4-fluoro-3-phenylmethoxyphenyl)methyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[(3-chloropyrazin-2-yl)-(4-fluoro-3-phenylmethoxyphenyl)methyl]isoindole-1,3-dione
PubChem CID59852771
Molecular FormulaC26H17ClFN3O3
Molecular Weight473.89 g/mol
Exact Mass473.09
IUPAC Name2-[(3-chloropyrazin-2-yl)-(4-fluoro-3-phenylmethoxyphenyl)methyl]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1C(c1ccc(F)c(OCc2ccccc2)c1)c1nccnc1Cl
InChIInChI=1S/C26H17ClFN3O3/c27-24-22(29-12-13-30-24)23(31-25(32)18-8-4-5-9-19(18)26(31)33)17-10-11-20(28)21(14-17)34-15-16-6-2-1-3-7-16/h1-14,23H,15H2
InChIKeyMKFGSHVKBAYLQE-UHFFFAOYSA-N
XLogP5.23
TPSA72.39 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.89
LogP ≤ 55.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-[(3-chloropyrazin-2-yl)-(4-fluoro-3-phenylmethoxyphenyl)methyl]isoindole-1,3-dione?
The IUPAC name of 2-[(3-chloropyrazin-2-yl)-(4-fluoro-3-phenylmethoxyphenyl)methyl]isoindole-1,3-dione (CID 59852771) is 2-[(3-chloropyrazin-2-yl)-(4-fluoro-3-phenylmethoxyphenyl)methyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[(3-chloropyrazin-2-yl)-(4-fluoro-3-phenylmethoxyphenyl)methyl]isoindole-1,3-dione?
The canonical SMILES for 2-[(3-chloropyrazin-2-yl)-(4-fluoro-3-phenylmethoxyphenyl)methyl]isoindole-1,3-dione is O=C1c2ccccc2C(=O)N1C(c1ccc(F)c(OCc2ccccc2)c1)c1nccnc1Cl.
What is the InChIKey of 2-[(3-chloropyrazin-2-yl)-(4-fluoro-3-phenylmethoxyphenyl)methyl]isoindole-1,3-dione?
The InChIKey is MKFGSHVKBAYLQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H17ClFN3O3/c27-24-22(29-12-13-30-24)23(31-25(32)18-8-4-5-9-19(18)26(31)33)17-10-11-20(28)21(14-17)34-15-16-6-2-1-3-7-16/h1-14,23H,15H2.
What are the key properties of 2-[(3-chloropyrazin-2-yl)-(4-fluoro-3-phenylmethoxyphenyl)methyl]isoindole-1,3-dione?
2-[(3-chloropyrazin-2-yl)-(4-fluoro-3-phenylmethoxyphenyl)methyl]isoindole-1,3-dione has a molecular weight of 473.89 g/mol, XLogP of 5.23, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-chloropyrazin-2-yl)-(4-fluoro-3-phenylmethoxyphenyl)methyl]isoindole-1,3-dione is sourced from PubChem (CID 59852771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).