2-[3-(3,4,5-trimethoxyphenyl)phenyl]isoindole-1,3-dione

C23H19NO5 — CID 168517559

IUPAC2-[3-(3,4,5-trimethoxyphenyl)phenyl]isoindole-1,3-dione
SMILESCOc1cc(-c2cccc(N3C(=O)c4ccccc4C3=O)c2)cc(OC)c1OC
InChIInChI=1S/C23H19NO5/c1-27-19-12-15(13-20(28-2)21(19)29-3)14-7-6-8-16(11-14)24-22(25)17-9-4-5-10-18(17)23(24)26/h4-13H,1-3H3
InChIKeyNDRXPVAWXKPLBT-UHFFFAOYSA-N
MW389.41 g/mol
LogP4.18
Rot. Bonds5

About 2-[3-(3,4,5-trimethoxyphenyl)phenyl]isoindole-1,3-dione

2-[3-(3,4,5-trimethoxyphenyl)phenyl]isoindole-1,3-dione (PubChem CID 168517559) has the molecular formula C23H19NO5 and a molecular weight of 389.41 g/mol. Its IUPAC name is 2-[3-(3,4,5-trimethoxyphenyl)phenyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[3-(3,4,5-trimethoxyphenyl)phenyl]isoindole-1,3-dione
PubChem CID168517559
Molecular FormulaC23H19NO5
Molecular Weight389.41 g/mol
Exact Mass389.13
IUPAC Name2-[3-(3,4,5-trimethoxyphenyl)phenyl]isoindole-1,3-dione
SMILESCOc1cc(-c2cccc(N3C(=O)c4ccccc4C3=O)c2)cc(OC)c1OC
InChIInChI=1S/C23H19NO5/c1-27-19-12-15(13-20(28-2)21(19)29-3)14-7-6-8-16(11-14)24-22(25)17-9-4-5-10-18(17)23(24)26/h4-13H,1-3H3
InChIKeyNDRXPVAWXKPLBT-UHFFFAOYSA-N
XLogP4.18
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.41
LogP ≤ 54.18
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-(3,4,5-trimethoxyphenyl)phenyl]isoindole-1,3-dione?
The IUPAC name of 2-[3-(3,4,5-trimethoxyphenyl)phenyl]isoindole-1,3-dione (CID 168517559) is 2-[3-(3,4,5-trimethoxyphenyl)phenyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[3-(3,4,5-trimethoxyphenyl)phenyl]isoindole-1,3-dione?
The canonical SMILES for 2-[3-(3,4,5-trimethoxyphenyl)phenyl]isoindole-1,3-dione is COc1cc(-c2cccc(N3C(=O)c4ccccc4C3=O)c2)cc(OC)c1OC.
What is the InChIKey of 2-[3-(3,4,5-trimethoxyphenyl)phenyl]isoindole-1,3-dione?
The InChIKey is NDRXPVAWXKPLBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19NO5/c1-27-19-12-15(13-20(28-2)21(19)29-3)14-7-6-8-16(11-14)24-22(25)17-9-4-5-10-18(17)23(24)26/h4-13H,1-3H3.
What are the key properties of 2-[3-(3,4,5-trimethoxyphenyl)phenyl]isoindole-1,3-dione?
2-[3-(3,4,5-trimethoxyphenyl)phenyl]isoindole-1,3-dione has a molecular weight of 389.41 g/mol, XLogP of 4.18, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(3,4,5-trimethoxyphenyl)phenyl]isoindole-1,3-dione is sourced from PubChem (CID 168517559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).