4-[3-(3,5-dihydroxyphenyl)propylamino]isoindole-1,3-dione

C17H16N2O4 — CID 164740475

IUPAC4-[3-(3,5-dihydroxyphenyl)propylamino]isoindole-1,3-dione
SMILESO=C1NC(=O)c2c(NCCCc3cc(O)cc(O)c3)cccc21
InChIInChI=1S/C17H16N2O4/c20-11-7-10(8-12(21)9-11)3-2-6-18-14-5-1-4-13-15(14)17(23)19-16(13)22/h1,4-5,7-9,18,20-21H,2-3,6H2,(H,19,22,23)
InChIKeyTWTMUMFVHPLPAG-UHFFFAOYSA-N
MW312.33 g/mol
LogP2.03
Rot. Bonds5

About 4-[3-(3,5-dihydroxyphenyl)propylamino]isoindole-1,3-dione

4-[3-(3,5-dihydroxyphenyl)propylamino]isoindole-1,3-dione (PubChem CID 164740475) has the molecular formula C17H16N2O4 and a molecular weight of 312.33 g/mol. Its IUPAC name is 4-[3-(3,5-dihydroxyphenyl)propylamino]isoindole-1,3-dione.

Molecular Properties

Compound Name4-[3-(3,5-dihydroxyphenyl)propylamino]isoindole-1,3-dione
PubChem CID164740475
Molecular FormulaC17H16N2O4
Molecular Weight312.33 g/mol
Exact Mass312.11
IUPAC Name4-[3-(3,5-dihydroxyphenyl)propylamino]isoindole-1,3-dione
SMILESO=C1NC(=O)c2c(NCCCc3cc(O)cc(O)c3)cccc21
InChIInChI=1S/C17H16N2O4/c20-11-7-10(8-12(21)9-11)3-2-6-18-14-5-1-4-13-15(14)17(23)19-16(13)22/h1,4-5,7-9,18,20-21H,2-3,6H2,(H,19,22,23)
InChIKeyTWTMUMFVHPLPAG-UHFFFAOYSA-N
XLogP2.03
TPSA98.66 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.33
LogP ≤ 52.03
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[3-(3,5-dihydroxyphenyl)propylamino]isoindole-1,3-dione?
The IUPAC name of 4-[3-(3,5-dihydroxyphenyl)propylamino]isoindole-1,3-dione (CID 164740475) is 4-[3-(3,5-dihydroxyphenyl)propylamino]isoindole-1,3-dione.
What is the SMILES notation for 4-[3-(3,5-dihydroxyphenyl)propylamino]isoindole-1,3-dione?
The canonical SMILES for 4-[3-(3,5-dihydroxyphenyl)propylamino]isoindole-1,3-dione is O=C1NC(=O)c2c(NCCCc3cc(O)cc(O)c3)cccc21.
What is the InChIKey of 4-[3-(3,5-dihydroxyphenyl)propylamino]isoindole-1,3-dione?
The InChIKey is TWTMUMFVHPLPAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2O4/c20-11-7-10(8-12(21)9-11)3-2-6-18-14-5-1-4-13-15(14)17(23)19-16(13)22/h1,4-5,7-9,18,20-21H,2-3,6H2,(H,19,22,23).
What are the key properties of 4-[3-(3,5-dihydroxyphenyl)propylamino]isoindole-1,3-dione?
4-[3-(3,5-dihydroxyphenyl)propylamino]isoindole-1,3-dione has a molecular weight of 312.33 g/mol, XLogP of 2.03, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(3,5-dihydroxyphenyl)propylamino]isoindole-1,3-dione is sourced from PubChem (CID 164740475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).