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

C25H16ClN3O3 — CID 86636027

IUPAC2-[(3-chloropyrazin-2-yl)-(4-phenoxyphenyl)methyl]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1C(c1ccc(Oc2ccccc2)cc1)c1nccnc1Cl
InChIInChI=1S/C25H16ClN3O3/c26-23-21(27-14-15-28-23)22(29-24(30)19-8-4-5-9-20(19)25(29)31)16-10-12-18(13-11-16)32-17-6-2-1-3-7-17/h1-15,22H
InChIKeyLHSRUHZEYQSAKV-UHFFFAOYSA-N
MW441.87 g/mol
LogP5.31
Rot. Bonds5

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

2-[(3-chloropyrazin-2-yl)-(4-phenoxyphenyl)methyl]isoindole-1,3-dione (PubChem CID 86636027) has the molecular formula C25H16ClN3O3 and a molecular weight of 441.87 g/mol. Its IUPAC name is 2-[(3-chloropyrazin-2-yl)-(4-phenoxyphenyl)methyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[(3-chloropyrazin-2-yl)-(4-phenoxyphenyl)methyl]isoindole-1,3-dione
PubChem CID86636027
Molecular FormulaC25H16ClN3O3
Molecular Weight441.87 g/mol
Exact Mass441.09
IUPAC Name2-[(3-chloropyrazin-2-yl)-(4-phenoxyphenyl)methyl]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1C(c1ccc(Oc2ccccc2)cc1)c1nccnc1Cl
InChIInChI=1S/C25H16ClN3O3/c26-23-21(27-14-15-28-23)22(29-24(30)19-8-4-5-9-20(19)25(29)31)16-10-12-18(13-11-16)32-17-6-2-1-3-7-17/h1-15,22H
InChIKeyLHSRUHZEYQSAKV-UHFFFAOYSA-N
XLogP5.31
TPSA72.39 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.87
LogP ≤ 55.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

CID 44544441
CID 44544441
CID 216334
CID 216334
CID 172434209
CID 172434209
CID 45106596
CID 45106596
CID 16039731
CID 16039731
CID 16039733
CID 16039733
CID 16039736
CID 16039736
CID 59852757
CID 59852757
CID 59852771
CID 59852771
CID 70328402
CID 70328402
CID 87591002
CID 87591002
CID 87601747
CID 87601747

Frequently Asked Questions

What is the IUPAC name of 2-[(3-chloropyrazin-2-yl)-(4-phenoxyphenyl)methyl]isoindole-1,3-dione?
The IUPAC name of 2-[(3-chloropyrazin-2-yl)-(4-phenoxyphenyl)methyl]isoindole-1,3-dione (CID 86636027) is 2-[(3-chloropyrazin-2-yl)-(4-phenoxyphenyl)methyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[(3-chloropyrazin-2-yl)-(4-phenoxyphenyl)methyl]isoindole-1,3-dione?
The canonical SMILES for 2-[(3-chloropyrazin-2-yl)-(4-phenoxyphenyl)methyl]isoindole-1,3-dione is O=C1c2ccccc2C(=O)N1C(c1ccc(Oc2ccccc2)cc1)c1nccnc1Cl.
What is the InChIKey of 2-[(3-chloropyrazin-2-yl)-(4-phenoxyphenyl)methyl]isoindole-1,3-dione?
The InChIKey is LHSRUHZEYQSAKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H16ClN3O3/c26-23-21(27-14-15-28-23)22(29-24(30)19-8-4-5-9-20(19)25(29)31)16-10-12-18(13-11-16)32-17-6-2-1-3-7-17/h1-15,22H.
What are the key properties of 2-[(3-chloropyrazin-2-yl)-(4-phenoxyphenyl)methyl]isoindole-1,3-dione?
2-[(3-chloropyrazin-2-yl)-(4-phenoxyphenyl)methyl]isoindole-1,3-dione has a molecular weight of 441.87 g/mol, XLogP of 5.31, 5 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-phenoxyphenyl)methyl]isoindole-1,3-dione is sourced from PubChem (CID 86636027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).