ethyl 4-[16-(4-ethoxy-4-oxobutanoyl)-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]-4-oxobutanoate

C24H42N2O10 — CID 3095271

IUPACethyl 4-[16-(4-ethoxy-4-oxobutanoyl)-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]-4-oxobutanoate
SMILESCCOC(=O)CCC(=O)N1CCOCCOCCN(C(=O)CCC(=O)OCC)CCOCCOCC1
InChIInChI=1S/C24H42N2O10/c1-3-35-23(29)7-5-21(27)25-9-13-31-17-19-33-15-11-26(12-16-34-20-18-32-14-10-25)22(28)6-8-24(30)36-4-2/h3-20H2,1-2H3
InChIKeyUGQDPLPLRALBII-UHFFFAOYSA-N
MW518.60 g/mol
LogP0.41
Rot. Bonds8

About ethyl 4-[16-(4-ethoxy-4-oxobutanoyl)-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]-4-oxobutanoate

ethyl 4-[16-(4-ethoxy-4-oxobutanoyl)-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]-4-oxobutanoate (PubChem CID 3095271) has the molecular formula C24H42N2O10 and a molecular weight of 518.60 g/mol. Its IUPAC name is ethyl 4-[16-(4-ethoxy-4-oxobutanoyl)-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]-4-oxobutanoate.

Molecular Properties

Compound Nameethyl 4-[16-(4-ethoxy-4-oxobutanoyl)-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]-4-oxobutanoate
PubChem CID3095271
Molecular FormulaC24H42N2O10
Molecular Weight518.60 g/mol
Exact Mass518.28
IUPAC Nameethyl 4-[16-(4-ethoxy-4-oxobutanoyl)-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]-4-oxobutanoate
SMILESCCOC(=O)CCC(=O)N1CCOCCOCCN(C(=O)CCC(=O)OCC)CCOCCOCC1
InChIInChI=1S/C24H42N2O10/c1-3-35-23(29)7-5-21(27)25-9-13-31-17-19-33-15-11-26(12-16-34-20-18-32-14-10-25)22(28)6-8-24(30)36-4-2/h3-20H2,1-2H3
InChIKeyUGQDPLPLRALBII-UHFFFAOYSA-N
XLogP0.41
TPSA130.14 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.60
LogP ≤ 50.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[16-(4-ethoxy-4-oxobutanoyl)-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]-4-oxobutanoate?
The IUPAC name of ethyl 4-[16-(4-ethoxy-4-oxobutanoyl)-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]-4-oxobutanoate (CID 3095271) is ethyl 4-[16-(4-ethoxy-4-oxobutanoyl)-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]-4-oxobutanoate.
What is the SMILES notation for ethyl 4-[16-(4-ethoxy-4-oxobutanoyl)-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]-4-oxobutanoate?
The canonical SMILES for ethyl 4-[16-(4-ethoxy-4-oxobutanoyl)-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]-4-oxobutanoate is CCOC(=O)CCC(=O)N1CCOCCOCCN(C(=O)CCC(=O)OCC)CCOCCOCC1.
What is the InChIKey of ethyl 4-[16-(4-ethoxy-4-oxobutanoyl)-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]-4-oxobutanoate?
The InChIKey is UGQDPLPLRALBII-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H42N2O10/c1-3-35-23(29)7-5-21(27)25-9-13-31-17-19-33-15-11-26(12-16-34-20-18-32-14-10-25)22(28)6-8-24(30)36-4-2/h3-20H2,1-2H3.
What are the key properties of ethyl 4-[16-(4-ethoxy-4-oxobutanoyl)-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]-4-oxobutanoate?
ethyl 4-[16-(4-ethoxy-4-oxobutanoyl)-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]-4-oxobutanoate has a molecular weight of 518.60 g/mol, XLogP of 0.41, 8 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[16-(4-ethoxy-4-oxobutanoyl)-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]-4-oxobutanoate is sourced from PubChem (CID 3095271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).