4-[4-[2-[4-[(3-oxo-2-phenyl-1H-isoindol-4-yl)oxy]phenyl]propan-2-yl]phenoxy]-2-phenylisoindole-1,3-dione

C43H32N2O5 — CID 166946224

IUPAC4-[4-[2-[4-[(3-oxo-2-phenyl-1H-isoindol-4-yl)oxy]phenyl]propan-2-yl]phenoxy]-2-phenylisoindole-1,3-dione
SMILESCC(C)(c1ccc(Oc2cccc3c2C(=O)N(c2ccccc2)C3)cc1)c1ccc(Oc2cccc3c2C(=O)N(c2ccccc2)C3=O)cc1
InChIInChI=1S/C43H32N2O5/c1-43(2,29-19-23-33(24-20-29)49-36-17-9-11-28-27-44(41(47)38(28)36)31-12-5-3-6-13-31)30-21-25-34(26-22-30)50-37-18-10-16-35-39(37)42(48)45(40(35)46)32-14-7-4-8-15-32/h3-26H,27H2,1-2H3
InChIKeyPHDRQFPSQYQIHH-UHFFFAOYSA-N
MW656.74 g/mol
LogP9.56
Rot. Bonds8

About 4-[4-[2-[4-[(3-oxo-2-phenyl-1H-isoindol-4-yl)oxy]phenyl]propan-2-yl]phenoxy]-2-phenylisoindole-1,3-dione

4-[4-[2-[4-[(3-oxo-2-phenyl-1H-isoindol-4-yl)oxy]phenyl]propan-2-yl]phenoxy]-2-phenylisoindole-1,3-dione (PubChem CID 166946224) has the molecular formula C43H32N2O5 and a molecular weight of 656.74 g/mol. Its IUPAC name is 4-[4-[2-[4-[(3-oxo-2-phenyl-1H-isoindol-4-yl)oxy]phenyl]propan-2-yl]phenoxy]-2-phenylisoindole-1,3-dione.

Molecular Properties

Compound Name4-[4-[2-[4-[(3-oxo-2-phenyl-1H-isoindol-4-yl)oxy]phenyl]propan-2-yl]phenoxy]-2-phenylisoindole-1,3-dione
PubChem CID166946224
Molecular FormulaC43H32N2O5
Molecular Weight656.74 g/mol
Exact Mass656.23
IUPAC Name4-[4-[2-[4-[(3-oxo-2-phenyl-1H-isoindol-4-yl)oxy]phenyl]propan-2-yl]phenoxy]-2-phenylisoindole-1,3-dione
SMILESCC(C)(c1ccc(Oc2cccc3c2C(=O)N(c2ccccc2)C3)cc1)c1ccc(Oc2cccc3c2C(=O)N(c2ccccc2)C3=O)cc1
InChIInChI=1S/C43H32N2O5/c1-43(2,29-19-23-33(24-20-29)49-36-17-9-11-28-27-44(41(47)38(28)36)31-12-5-3-6-13-31)30-21-25-34(26-22-30)50-37-18-10-16-35-39(37)42(48)45(40(35)46)32-14-7-4-8-15-32/h3-26H,27H2,1-2H3
InChIKeyPHDRQFPSQYQIHH-UHFFFAOYSA-N
XLogP9.56
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500656.74
LogP ≤ 59.56
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 4-[4-[2-[4-[(3-oxo-2-phenyl-1H-isoindol-4-yl)oxy]phenyl]propan-2-yl]phenoxy]-2-phenylisoindole-1,3-dione?
The IUPAC name of 4-[4-[2-[4-[(3-oxo-2-phenyl-1H-isoindol-4-yl)oxy]phenyl]propan-2-yl]phenoxy]-2-phenylisoindole-1,3-dione (CID 166946224) is 4-[4-[2-[4-[(3-oxo-2-phenyl-1H-isoindol-4-yl)oxy]phenyl]propan-2-yl]phenoxy]-2-phenylisoindole-1,3-dione.
What is the SMILES notation for 4-[4-[2-[4-[(3-oxo-2-phenyl-1H-isoindol-4-yl)oxy]phenyl]propan-2-yl]phenoxy]-2-phenylisoindole-1,3-dione?
The canonical SMILES for 4-[4-[2-[4-[(3-oxo-2-phenyl-1H-isoindol-4-yl)oxy]phenyl]propan-2-yl]phenoxy]-2-phenylisoindole-1,3-dione is CC(C)(c1ccc(Oc2cccc3c2C(=O)N(c2ccccc2)C3)cc1)c1ccc(Oc2cccc3c2C(=O)N(c2ccccc2)C3=O)cc1.
What is the InChIKey of 4-[4-[2-[4-[(3-oxo-2-phenyl-1H-isoindol-4-yl)oxy]phenyl]propan-2-yl]phenoxy]-2-phenylisoindole-1,3-dione?
The InChIKey is PHDRQFPSQYQIHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H32N2O5/c1-43(2,29-19-23-33(24-20-29)49-36-17-9-11-28-27-44(41(47)38(28)36)31-12-5-3-6-13-31)30-21-25-34(26-22-30)50-37-18-10-16-35-39(37)42(48)45(40(35)46)32-14-7-4-8-15-32/h3-26H,27H2,1-2H3.
What are the key properties of 4-[4-[2-[4-[(3-oxo-2-phenyl-1H-isoindol-4-yl)oxy]phenyl]propan-2-yl]phenoxy]-2-phenylisoindole-1,3-dione?
4-[4-[2-[4-[(3-oxo-2-phenyl-1H-isoindol-4-yl)oxy]phenyl]propan-2-yl]phenoxy]-2-phenylisoindole-1,3-dione has a molecular weight of 656.74 g/mol, XLogP of 9.56, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[2-[4-[(3-oxo-2-phenyl-1H-isoindol-4-yl)oxy]phenyl]propan-2-yl]phenoxy]-2-phenylisoindole-1,3-dione is sourced from PubChem (CID 166946224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).