ethyl 2-[3-[(2,4-dihydroxyphenyl)methyl]-2,5-dioxopyrrolidin-1-yl]-3-(4-hydroxyphenyl)propanoate

C22H23NO7 — CID 57388141

IUPACethyl 2-[3-[(2,4-dihydroxyphenyl)methyl]-2,5-dioxopyrrolidin-1-yl]-3-(4-hydroxyphenyl)propanoate
SMILESCCOC(=O)C(Cc1ccc(O)cc1)N1C(=O)CC(Cc2ccc(O)cc2O)C1=O
InChIInChI=1S/C22H23NO7/c1-2-30-22(29)18(9-13-3-6-16(24)7-4-13)23-20(27)11-15(21(23)28)10-14-5-8-17(25)12-19(14)26/h3-8,12,15,18,24-26H,2,9-11H2,1H3
InChIKeyLYDWARDQGOQUMG-UHFFFAOYSA-N
MW413.43 g/mol
LogP1.90
Rot. Bonds7

About ethyl 2-[3-[(2,4-dihydroxyphenyl)methyl]-2,5-dioxopyrrolidin-1-yl]-3-(4-hydroxyphenyl)propanoate

ethyl 2-[3-[(2,4-dihydroxyphenyl)methyl]-2,5-dioxopyrrolidin-1-yl]-3-(4-hydroxyphenyl)propanoate (PubChem CID 57388141) has the molecular formula C22H23NO7 and a molecular weight of 413.43 g/mol. Its IUPAC name is ethyl 2-[3-[(2,4-dihydroxyphenyl)methyl]-2,5-dioxopyrrolidin-1-yl]-3-(4-hydroxyphenyl)propanoate.

Molecular Properties

Compound Nameethyl 2-[3-[(2,4-dihydroxyphenyl)methyl]-2,5-dioxopyrrolidin-1-yl]-3-(4-hydroxyphenyl)propanoate
PubChem CID57388141
Molecular FormulaC22H23NO7
Molecular Weight413.43 g/mol
Exact Mass413.15
IUPAC Nameethyl 2-[3-[(2,4-dihydroxyphenyl)methyl]-2,5-dioxopyrrolidin-1-yl]-3-(4-hydroxyphenyl)propanoate
SMILESCCOC(=O)C(Cc1ccc(O)cc1)N1C(=O)CC(Cc2ccc(O)cc2O)C1=O
InChIInChI=1S/C22H23NO7/c1-2-30-22(29)18(9-13-3-6-16(24)7-4-13)23-20(27)11-15(21(23)28)10-14-5-8-17(25)12-19(14)26/h3-8,12,15,18,24-26H,2,9-11H2,1H3
InChIKeyLYDWARDQGOQUMG-UHFFFAOYSA-N
XLogP1.90
TPSA124.37 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.43
LogP ≤ 51.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3-[(2,4-dihydroxyphenyl)methyl]-2,5-dioxopyrrolidin-1-yl]-3-(4-hydroxyphenyl)propanoate?
The IUPAC name of ethyl 2-[3-[(2,4-dihydroxyphenyl)methyl]-2,5-dioxopyrrolidin-1-yl]-3-(4-hydroxyphenyl)propanoate (CID 57388141) is ethyl 2-[3-[(2,4-dihydroxyphenyl)methyl]-2,5-dioxopyrrolidin-1-yl]-3-(4-hydroxyphenyl)propanoate.
What is the SMILES notation for ethyl 2-[3-[(2,4-dihydroxyphenyl)methyl]-2,5-dioxopyrrolidin-1-yl]-3-(4-hydroxyphenyl)propanoate?
The canonical SMILES for ethyl 2-[3-[(2,4-dihydroxyphenyl)methyl]-2,5-dioxopyrrolidin-1-yl]-3-(4-hydroxyphenyl)propanoate is CCOC(=O)C(Cc1ccc(O)cc1)N1C(=O)CC(Cc2ccc(O)cc2O)C1=O.
What is the InChIKey of ethyl 2-[3-[(2,4-dihydroxyphenyl)methyl]-2,5-dioxopyrrolidin-1-yl]-3-(4-hydroxyphenyl)propanoate?
The InChIKey is LYDWARDQGOQUMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23NO7/c1-2-30-22(29)18(9-13-3-6-16(24)7-4-13)23-20(27)11-15(21(23)28)10-14-5-8-17(25)12-19(14)26/h3-8,12,15,18,24-26H,2,9-11H2,1H3.
What are the key properties of ethyl 2-[3-[(2,4-dihydroxyphenyl)methyl]-2,5-dioxopyrrolidin-1-yl]-3-(4-hydroxyphenyl)propanoate?
ethyl 2-[3-[(2,4-dihydroxyphenyl)methyl]-2,5-dioxopyrrolidin-1-yl]-3-(4-hydroxyphenyl)propanoate has a molecular weight of 413.43 g/mol, XLogP of 1.90, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[3-[(2,4-dihydroxyphenyl)methyl]-2,5-dioxopyrrolidin-1-yl]-3-(4-hydroxyphenyl)propanoate is sourced from PubChem (CID 57388141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).