2-[3-[1,1-bis(4-hydroxyphenyl)ethyl]phenyl]isoindole-1,3-dione

C28H21NO4 — CID 59792087

IUPAC2-[3-[1,1-bis(4-hydroxyphenyl)ethyl]phenyl]isoindole-1,3-dione
SMILESCC(c1ccc(O)cc1)(c1ccc(O)cc1)c1cccc(N2C(=O)c3ccccc3C2=O)c1
InChIInChI=1S/C28H21NO4/c1-28(18-9-13-22(30)14-10-18,19-11-15-23(31)16-12-19)20-5-4-6-21(17-20)29-26(32)24-7-2-3-8-25(24)27(29)33/h2-17,30-31H,1H3
InChIKeyDONJWGBHYLSJGP-UHFFFAOYSA-N
MW435.48 g/mol
LogP5.25
Rot. Bonds4

About 2-[3-[1,1-bis(4-hydroxyphenyl)ethyl]phenyl]isoindole-1,3-dione

2-[3-[1,1-bis(4-hydroxyphenyl)ethyl]phenyl]isoindole-1,3-dione (PubChem CID 59792087) has the molecular formula C28H21NO4 and a molecular weight of 435.48 g/mol. Its IUPAC name is 2-[3-[1,1-bis(4-hydroxyphenyl)ethyl]phenyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[3-[1,1-bis(4-hydroxyphenyl)ethyl]phenyl]isoindole-1,3-dione
PubChem CID59792087
Molecular FormulaC28H21NO4
Molecular Weight435.48 g/mol
Exact Mass435.15
IUPAC Name2-[3-[1,1-bis(4-hydroxyphenyl)ethyl]phenyl]isoindole-1,3-dione
SMILESCC(c1ccc(O)cc1)(c1ccc(O)cc1)c1cccc(N2C(=O)c3ccccc3C2=O)c1
InChIInChI=1S/C28H21NO4/c1-28(18-9-13-22(30)14-10-18,19-11-15-23(31)16-12-19)20-5-4-6-21(17-20)29-26(32)24-7-2-3-8-25(24)27(29)33/h2-17,30-31H,1H3
InChIKeyDONJWGBHYLSJGP-UHFFFAOYSA-N
XLogP5.25
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.48
LogP ≤ 55.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[1,1-bis(4-hydroxyphenyl)ethyl]phenyl]isoindole-1,3-dione?
The IUPAC name of 2-[3-[1,1-bis(4-hydroxyphenyl)ethyl]phenyl]isoindole-1,3-dione (CID 59792087) is 2-[3-[1,1-bis(4-hydroxyphenyl)ethyl]phenyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[3-[1,1-bis(4-hydroxyphenyl)ethyl]phenyl]isoindole-1,3-dione?
The canonical SMILES for 2-[3-[1,1-bis(4-hydroxyphenyl)ethyl]phenyl]isoindole-1,3-dione is CC(c1ccc(O)cc1)(c1ccc(O)cc1)c1cccc(N2C(=O)c3ccccc3C2=O)c1.
What is the InChIKey of 2-[3-[1,1-bis(4-hydroxyphenyl)ethyl]phenyl]isoindole-1,3-dione?
The InChIKey is DONJWGBHYLSJGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H21NO4/c1-28(18-9-13-22(30)14-10-18,19-11-15-23(31)16-12-19)20-5-4-6-21(17-20)29-26(32)24-7-2-3-8-25(24)27(29)33/h2-17,30-31H,1H3.
What are the key properties of 2-[3-[1,1-bis(4-hydroxyphenyl)ethyl]phenyl]isoindole-1,3-dione?
2-[3-[1,1-bis(4-hydroxyphenyl)ethyl]phenyl]isoindole-1,3-dione has a molecular weight of 435.48 g/mol, XLogP of 5.25, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[1,1-bis(4-hydroxyphenyl)ethyl]phenyl]isoindole-1,3-dione is sourced from PubChem (CID 59792087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).