4-[(3,4-dihydroxyphenyl)methoxy]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione

C20H16N2O7 — CID 71066885

IUPAC4-[(3,4-dihydroxyphenyl)methoxy]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
SMILESO=C1CCC(N2C(=O)c3cccc(OCc4ccc(O)c(O)c4)c3C2=O)C(=O)N1
InChIInChI=1S/C20H16N2O7/c23-13-6-4-10(8-14(13)24)9-29-15-3-1-2-11-17(15)20(28)22(19(11)27)12-5-7-16(25)21-18(12)26/h1-4,6,8,12,23-24H,5,7,9H2,(H,21,25,26)
InChIKeyIFYMURWDALHTPV-UHFFFAOYSA-N
MW396.36 g/mol
LogP1.08
Rot. Bonds4

About 4-[(3,4-dihydroxyphenyl)methoxy]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione

4-[(3,4-dihydroxyphenyl)methoxy]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione (PubChem CID 71066885) has the molecular formula C20H16N2O7 and a molecular weight of 396.36 g/mol. Its IUPAC name is 4-[(3,4-dihydroxyphenyl)methoxy]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione.

Molecular Properties

Compound Name4-[(3,4-dihydroxyphenyl)methoxy]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
PubChem CID71066885
Molecular FormulaC20H16N2O7
Molecular Weight396.36 g/mol
Exact Mass396.10
IUPAC Name4-[(3,4-dihydroxyphenyl)methoxy]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
SMILESO=C1CCC(N2C(=O)c3cccc(OCc4ccc(O)c(O)c4)c3C2=O)C(=O)N1
InChIInChI=1S/C20H16N2O7/c23-13-6-4-10(8-14(13)24)9-29-15-3-1-2-11-17(15)20(28)22(19(11)27)12-5-7-16(25)21-18(12)26/h1-4,6,8,12,23-24H,5,7,9H2,(H,21,25,26)
InChIKeyIFYMURWDALHTPV-UHFFFAOYSA-N
XLogP1.08
TPSA133.24 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.36
LogP ≤ 51.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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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Related Compounds

2-(2,6-dioxopiperidin-3-yl)-4-[(4-methylsulfanylphenyl)methoxy]isoindole-1,3-dione
CID 138710774
2-[(3S)-2,6-dioxopiperidin-3-yl]-4-(quinolin-3-ylmethoxy)isoindole-1,3-dione
CID 124563279
2-[(3R)-2,6-dioxopiperidin-3-yl]-4-(quinolin-3-ylmethoxy)isoindole-1,3-dione
CID 124563278
2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl iodide
CID 164925007
2-(2,6-dioxopiperidin-3-yl)-4-ethoxyisoindole-1,3-dione;ethane
CID 166167636
2-(2,6-dioxopiperidin-3-yl)-4-(2-naphthalen-2-ylethoxy)isoindole-1,3-dione
CID 25015297
2-(2,6-dioxopiperidin-3-yl)-4-[2-[2-(2-phenylmethoxyethoxy)ethoxy]ethoxy]isoindole-1,3-dione
CID 147119845
2-(2,6-dioxopiperidin-3-yl)-4-methoxyisoindole-1,3-dione
CID 158666282
2-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyethoxy]acetic acid
CID 150803876
4-[2-[2-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 155292143
4-(8-aminooctoxy)-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 121448705
5-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxypentanoic acid;methane
CID 159948017

Frequently Asked Questions

What is the IUPAC name of 4-[(3,4-dihydroxyphenyl)methoxy]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?
The IUPAC name of 4-[(3,4-dihydroxyphenyl)methoxy]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione (CID 71066885) is 4-[(3,4-dihydroxyphenyl)methoxy]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione.
What is the SMILES notation for 4-[(3,4-dihydroxyphenyl)methoxy]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?
The canonical SMILES for 4-[(3,4-dihydroxyphenyl)methoxy]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione is O=C1CCC(N2C(=O)c3cccc(OCc4ccc(O)c(O)c4)c3C2=O)C(=O)N1.
What is the InChIKey of 4-[(3,4-dihydroxyphenyl)methoxy]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?
The InChIKey is IFYMURWDALHTPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16N2O7/c23-13-6-4-10(8-14(13)24)9-29-15-3-1-2-11-17(15)20(28)22(19(11)27)12-5-7-16(25)21-18(12)26/h1-4,6,8,12,23-24H,5,7,9H2,(H,21,25,26).
What are the key properties of 4-[(3,4-dihydroxyphenyl)methoxy]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?
4-[(3,4-dihydroxyphenyl)methoxy]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione has a molecular weight of 396.36 g/mol, XLogP of 1.08, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3,4-dihydroxyphenyl)methoxy]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione is sourced from PubChem (CID 71066885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).