ethyl 4-[13-(4-ethoxy-4-oxobutanoyl)-1,4,10-trioxa-7,13-diazacyclopentadec-7-yl]-4-oxobutanoate

C22H38N2O9 — CID 3839388

IUPACethyl 4-[13-(4-ethoxy-4-oxobutanoyl)-1,4,10-trioxa-7,13-diazacyclopentadec-7-yl]-4-oxobutanoate
SMILESCCOC(=O)CCC(=O)N1CCOCCOCCN(C(=O)CCC(=O)OCC)CCOCC1
InChIInChI=1S/C22H38N2O9/c1-3-32-21(27)7-5-19(25)23-9-13-29-14-10-24(12-16-31-18-17-30-15-11-23)20(26)6-8-22(28)33-4-2/h3-18H2,1-2H3
InChIKeyLWMNMDFWRPLLCT-UHFFFAOYSA-N
MW474.55 g/mol
LogP0.39
Rot. Bonds8

About ethyl 4-[13-(4-ethoxy-4-oxobutanoyl)-1,4,10-trioxa-7,13-diazacyclopentadec-7-yl]-4-oxobutanoate

ethyl 4-[13-(4-ethoxy-4-oxobutanoyl)-1,4,10-trioxa-7,13-diazacyclopentadec-7-yl]-4-oxobutanoate (PubChem CID 3839388) has the molecular formula C22H38N2O9 and a molecular weight of 474.55 g/mol. Its IUPAC name is ethyl 4-[13-(4-ethoxy-4-oxobutanoyl)-1,4,10-trioxa-7,13-diazacyclopentadec-7-yl]-4-oxobutanoate.

Molecular Properties

Compound Nameethyl 4-[13-(4-ethoxy-4-oxobutanoyl)-1,4,10-trioxa-7,13-diazacyclopentadec-7-yl]-4-oxobutanoate
PubChem CID3839388
Molecular FormulaC22H38N2O9
Molecular Weight474.55 g/mol
Exact Mass474.26
IUPAC Nameethyl 4-[13-(4-ethoxy-4-oxobutanoyl)-1,4,10-trioxa-7,13-diazacyclopentadec-7-yl]-4-oxobutanoate
SMILESCCOC(=O)CCC(=O)N1CCOCCOCCN(C(=O)CCC(=O)OCC)CCOCC1
InChIInChI=1S/C22H38N2O9/c1-3-32-21(27)7-5-19(25)23-9-13-29-14-10-24(12-16-31-18-17-30-15-11-23)20(26)6-8-22(28)33-4-2/h3-18H2,1-2H3
InChIKeyLWMNMDFWRPLLCT-UHFFFAOYSA-N
XLogP0.39
TPSA120.91 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.55
LogP ≤ 50.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze ethyl 4-[13-(4-ethoxy-4-oxobutanoyl)-1,4,10-trioxa-7,13-diazacyclopentadec-7-yl]-4-oxobutanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[13-(4-ethoxy-4-oxobutanoyl)-1,4,10-trioxa-7,13-diazacyclopentadec-7-yl]-4-oxobutanoate?
The IUPAC name of ethyl 4-[13-(4-ethoxy-4-oxobutanoyl)-1,4,10-trioxa-7,13-diazacyclopentadec-7-yl]-4-oxobutanoate (CID 3839388) is ethyl 4-[13-(4-ethoxy-4-oxobutanoyl)-1,4,10-trioxa-7,13-diazacyclopentadec-7-yl]-4-oxobutanoate.
What is the SMILES notation for ethyl 4-[13-(4-ethoxy-4-oxobutanoyl)-1,4,10-trioxa-7,13-diazacyclopentadec-7-yl]-4-oxobutanoate?
The canonical SMILES for ethyl 4-[13-(4-ethoxy-4-oxobutanoyl)-1,4,10-trioxa-7,13-diazacyclopentadec-7-yl]-4-oxobutanoate is CCOC(=O)CCC(=O)N1CCOCCOCCN(C(=O)CCC(=O)OCC)CCOCC1.
What is the InChIKey of ethyl 4-[13-(4-ethoxy-4-oxobutanoyl)-1,4,10-trioxa-7,13-diazacyclopentadec-7-yl]-4-oxobutanoate?
The InChIKey is LWMNMDFWRPLLCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H38N2O9/c1-3-32-21(27)7-5-19(25)23-9-13-29-14-10-24(12-16-31-18-17-30-15-11-23)20(26)6-8-22(28)33-4-2/h3-18H2,1-2H3.
What are the key properties of ethyl 4-[13-(4-ethoxy-4-oxobutanoyl)-1,4,10-trioxa-7,13-diazacyclopentadec-7-yl]-4-oxobutanoate?
ethyl 4-[13-(4-ethoxy-4-oxobutanoyl)-1,4,10-trioxa-7,13-diazacyclopentadec-7-yl]-4-oxobutanoate has a molecular weight of 474.55 g/mol, XLogP of 0.39, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[13-(4-ethoxy-4-oxobutanoyl)-1,4,10-trioxa-7,13-diazacyclopentadec-7-yl]-4-oxobutanoate is sourced from PubChem (CID 3839388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).