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

C22H17NO4 — CID 45481861

IUPAC2-[3-[2-(3,4-dihydroxyphenyl)ethyl]phenyl]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1c1cccc(CCc2ccc(O)c(O)c2)c1
InChIInChI=1S/C22H17NO4/c24-19-11-10-15(13-20(19)25)9-8-14-4-3-5-16(12-14)23-21(26)17-6-1-2-7-18(17)22(23)27/h1-7,10-13,24-25H,8-9H2
InChIKeyRQVFGVOHYJNEGD-UHFFFAOYSA-N
MW359.38 g/mol
LogP3.68
Rot. Bonds4

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

2-[3-[2-(3,4-dihydroxyphenyl)ethyl]phenyl]isoindole-1,3-dione (PubChem CID 45481861) has the molecular formula C22H17NO4 and a molecular weight of 359.38 g/mol. Its IUPAC name is 2-[3-[2-(3,4-dihydroxyphenyl)ethyl]phenyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[3-[2-(3,4-dihydroxyphenyl)ethyl]phenyl]isoindole-1,3-dione
PubChem CID45481861
Molecular FormulaC22H17NO4
Molecular Weight359.38 g/mol
Exact Mass359.12
IUPAC Name2-[3-[2-(3,4-dihydroxyphenyl)ethyl]phenyl]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1c1cccc(CCc2ccc(O)c(O)c2)c1
InChIInChI=1S/C22H17NO4/c24-19-11-10-15(13-20(19)25)9-8-14-4-3-5-16(12-14)23-21(26)17-6-1-2-7-18(17)22(23)27/h1-7,10-13,24-25H,8-9H2
InChIKeyRQVFGVOHYJNEGD-UHFFFAOYSA-N
XLogP3.68
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.38
LogP ≤ 53.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[2-(3,4-dihydroxyphenyl)ethyl]phenyl]isoindole-1,3-dione?
The IUPAC name of 2-[3-[2-(3,4-dihydroxyphenyl)ethyl]phenyl]isoindole-1,3-dione (CID 45481861) is 2-[3-[2-(3,4-dihydroxyphenyl)ethyl]phenyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[3-[2-(3,4-dihydroxyphenyl)ethyl]phenyl]isoindole-1,3-dione?
The canonical SMILES for 2-[3-[2-(3,4-dihydroxyphenyl)ethyl]phenyl]isoindole-1,3-dione is O=C1c2ccccc2C(=O)N1c1cccc(CCc2ccc(O)c(O)c2)c1.
What is the InChIKey of 2-[3-[2-(3,4-dihydroxyphenyl)ethyl]phenyl]isoindole-1,3-dione?
The InChIKey is RQVFGVOHYJNEGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17NO4/c24-19-11-10-15(13-20(19)25)9-8-14-4-3-5-16(12-14)23-21(26)17-6-1-2-7-18(17)22(23)27/h1-7,10-13,24-25H,8-9H2.
What are the key properties of 2-[3-[2-(3,4-dihydroxyphenyl)ethyl]phenyl]isoindole-1,3-dione?
2-[3-[2-(3,4-dihydroxyphenyl)ethyl]phenyl]isoindole-1,3-dione has a molecular weight of 359.38 g/mol, XLogP of 3.68, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[2-(3,4-dihydroxyphenyl)ethyl]phenyl]isoindole-1,3-dione is sourced from PubChem (CID 45481861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).