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

C22H23NO6 — CID 57388140

IUPACethyl 2-[3-[(2,4-dihydroxyphenyl)methyl]-2,5-dioxopyrrolidin-1-yl]-3-phenylpropanoate
SMILESCCOC(=O)C(Cc1ccccc1)N1C(=O)CC(Cc2ccc(O)cc2O)C1=O
InChIInChI=1S/C22H23NO6/c1-2-29-22(28)18(10-14-6-4-3-5-7-14)23-20(26)12-16(21(23)27)11-15-8-9-17(24)13-19(15)25/h3-9,13,16,18,24-25H,2,10-12H2,1H3
InChIKeyCHIRDLITNXSEBG-UHFFFAOYSA-N
MW397.43 g/mol
LogP2.19
Rot. Bonds7

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

ethyl 2-[3-[(2,4-dihydroxyphenyl)methyl]-2,5-dioxopyrrolidin-1-yl]-3-phenylpropanoate (PubChem CID 57388140) has the molecular formula C22H23NO6 and a molecular weight of 397.43 g/mol. Its IUPAC name is ethyl 2-[3-[(2,4-dihydroxyphenyl)methyl]-2,5-dioxopyrrolidin-1-yl]-3-phenylpropanoate.

Molecular Properties

Compound Nameethyl 2-[3-[(2,4-dihydroxyphenyl)methyl]-2,5-dioxopyrrolidin-1-yl]-3-phenylpropanoate
PubChem CID57388140
Molecular FormulaC22H23NO6
Molecular Weight397.43 g/mol
Exact Mass397.15
IUPAC Nameethyl 2-[3-[(2,4-dihydroxyphenyl)methyl]-2,5-dioxopyrrolidin-1-yl]-3-phenylpropanoate
SMILESCCOC(=O)C(Cc1ccccc1)N1C(=O)CC(Cc2ccc(O)cc2O)C1=O
InChIInChI=1S/C22H23NO6/c1-2-29-22(28)18(10-14-6-4-3-5-7-14)23-20(26)12-16(21(23)27)11-15-8-9-17(24)13-19(15)25/h3-9,13,16,18,24-25H,2,10-12H2,1H3
InChIKeyCHIRDLITNXSEBG-UHFFFAOYSA-N
XLogP2.19
TPSA104.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.43
LogP ≤ 52.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-phenylpropanoate?
The IUPAC name of ethyl 2-[3-[(2,4-dihydroxyphenyl)methyl]-2,5-dioxopyrrolidin-1-yl]-3-phenylpropanoate (CID 57388140) is ethyl 2-[3-[(2,4-dihydroxyphenyl)methyl]-2,5-dioxopyrrolidin-1-yl]-3-phenylpropanoate.
What is the SMILES notation for ethyl 2-[3-[(2,4-dihydroxyphenyl)methyl]-2,5-dioxopyrrolidin-1-yl]-3-phenylpropanoate?
The canonical SMILES for ethyl 2-[3-[(2,4-dihydroxyphenyl)methyl]-2,5-dioxopyrrolidin-1-yl]-3-phenylpropanoate is CCOC(=O)C(Cc1ccccc1)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-phenylpropanoate?
The InChIKey is CHIRDLITNXSEBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23NO6/c1-2-29-22(28)18(10-14-6-4-3-5-7-14)23-20(26)12-16(21(23)27)11-15-8-9-17(24)13-19(15)25/h3-9,13,16,18,24-25H,2,10-12H2,1H3.
What are the key properties of ethyl 2-[3-[(2,4-dihydroxyphenyl)methyl]-2,5-dioxopyrrolidin-1-yl]-3-phenylpropanoate?
ethyl 2-[3-[(2,4-dihydroxyphenyl)methyl]-2,5-dioxopyrrolidin-1-yl]-3-phenylpropanoate has a molecular weight of 397.43 g/mol, XLogP of 2.19, 7 rotatable bonds, 2 hydrogen bond donors, and 6 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-phenylpropanoate is sourced from PubChem (CID 57388140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).