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

C22H17NO3 — CID 45481863

IUPAC2-[4-[2-(3-hydroxyphenyl)ethyl]phenyl]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1c1ccc(CCc2cccc(O)c2)cc1
InChIInChI=1S/C22H17NO3/c24-18-5-3-4-16(14-18)9-8-15-10-12-17(13-11-15)23-21(25)19-6-1-2-7-20(19)22(23)26/h1-7,10-14,24H,8-9H2
InChIKeyTUMZBTITCWKZAT-UHFFFAOYSA-N
MW343.38 g/mol
LogP3.98
Rot. Bonds4

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

2-[4-[2-(3-hydroxyphenyl)ethyl]phenyl]isoindole-1,3-dione (PubChem CID 45481863) has the molecular formula C22H17NO3 and a molecular weight of 343.38 g/mol. Its IUPAC name is 2-[4-[2-(3-hydroxyphenyl)ethyl]phenyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[4-[2-(3-hydroxyphenyl)ethyl]phenyl]isoindole-1,3-dione
PubChem CID45481863
Molecular FormulaC22H17NO3
Molecular Weight343.38 g/mol
Exact Mass343.12
IUPAC Name2-[4-[2-(3-hydroxyphenyl)ethyl]phenyl]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1c1ccc(CCc2cccc(O)c2)cc1
InChIInChI=1S/C22H17NO3/c24-18-5-3-4-16(14-18)9-8-15-10-12-17(13-11-15)23-21(25)19-6-1-2-7-20(19)22(23)26/h1-7,10-14,24H,8-9H2
InChIKeyTUMZBTITCWKZAT-UHFFFAOYSA-N
XLogP3.98
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.38
LogP ≤ 53.98
H-Bond Donors ≤ 51
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-[2-(3-hydroxyphenyl)ethyl]phenyl]isoindole-1,3-dione?
The IUPAC name of 2-[4-[2-(3-hydroxyphenyl)ethyl]phenyl]isoindole-1,3-dione (CID 45481863) is 2-[4-[2-(3-hydroxyphenyl)ethyl]phenyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[4-[2-(3-hydroxyphenyl)ethyl]phenyl]isoindole-1,3-dione?
The canonical SMILES for 2-[4-[2-(3-hydroxyphenyl)ethyl]phenyl]isoindole-1,3-dione is O=C1c2ccccc2C(=O)N1c1ccc(CCc2cccc(O)c2)cc1.
What is the InChIKey of 2-[4-[2-(3-hydroxyphenyl)ethyl]phenyl]isoindole-1,3-dione?
The InChIKey is TUMZBTITCWKZAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17NO3/c24-18-5-3-4-16(14-18)9-8-15-10-12-17(13-11-15)23-21(25)19-6-1-2-7-20(19)22(23)26/h1-7,10-14,24H,8-9H2.
What are the key properties of 2-[4-[2-(3-hydroxyphenyl)ethyl]phenyl]isoindole-1,3-dione?
2-[4-[2-(3-hydroxyphenyl)ethyl]phenyl]isoindole-1,3-dione has a molecular weight of 343.38 g/mol, XLogP of 3.98, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-(3-hydroxyphenyl)ethyl]phenyl]isoindole-1,3-dione is sourced from PubChem (CID 45481863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).