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

C21H15NO3 — CID 123891314

IUPAC2-[4-(4-methoxyphenyl)phenyl]isoindole-1,3-dione
SMILESCOc1ccc(-c2ccc(N3C(=O)c4ccccc4C3=O)cc2)cc1
InChIInChI=1S/C21H15NO3/c1-25-17-12-8-15(9-13-17)14-6-10-16(11-7-14)22-20(23)18-4-2-3-5-19(18)21(22)24/h2-13H,1H3
InChIKeyTYVCBDNRTZGXHY-UHFFFAOYSA-N
MW329.36 g/mol
LogP4.16
Rot. Bonds3

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

2-[4-(4-methoxyphenyl)phenyl]isoindole-1,3-dione (PubChem CID 123891314) has the molecular formula C21H15NO3 and a molecular weight of 329.36 g/mol. Its IUPAC name is 2-[4-(4-methoxyphenyl)phenyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[4-(4-methoxyphenyl)phenyl]isoindole-1,3-dione
PubChem CID123891314
Molecular FormulaC21H15NO3
Molecular Weight329.36 g/mol
Exact Mass329.11
IUPAC Name2-[4-(4-methoxyphenyl)phenyl]isoindole-1,3-dione
SMILESCOc1ccc(-c2ccc(N3C(=O)c4ccccc4C3=O)cc2)cc1
InChIInChI=1S/C21H15NO3/c1-25-17-12-8-15(9-13-17)14-6-10-16(11-7-14)22-20(23)18-4-2-3-5-19(18)21(22)24/h2-13H,1H3
InChIKeyTYVCBDNRTZGXHY-UHFFFAOYSA-N
XLogP4.16
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.36
LogP ≤ 54.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-(4-methoxyphenyl)phenyl]isoindole-1,3-dione?
The IUPAC name of 2-[4-(4-methoxyphenyl)phenyl]isoindole-1,3-dione (CID 123891314) is 2-[4-(4-methoxyphenyl)phenyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[4-(4-methoxyphenyl)phenyl]isoindole-1,3-dione?
The canonical SMILES for 2-[4-(4-methoxyphenyl)phenyl]isoindole-1,3-dione is COc1ccc(-c2ccc(N3C(=O)c4ccccc4C3=O)cc2)cc1.
What is the InChIKey of 2-[4-(4-methoxyphenyl)phenyl]isoindole-1,3-dione?
The InChIKey is TYVCBDNRTZGXHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15NO3/c1-25-17-12-8-15(9-13-17)14-6-10-16(11-7-14)22-20(23)18-4-2-3-5-19(18)21(22)24/h2-13H,1H3.
What are the key properties of 2-[4-(4-methoxyphenyl)phenyl]isoindole-1,3-dione?
2-[4-(4-methoxyphenyl)phenyl]isoindole-1,3-dione has a molecular weight of 329.36 g/mol, XLogP of 4.16, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-methoxyphenyl)phenyl]isoindole-1,3-dione is sourced from PubChem (CID 123891314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).