ethyl 4-[10-(4-ethoxy-4-oxobutanoyl)-1,7-dioxa-4,10-diazacyclododec-4-yl]-4-oxobutanoate

C20H34N2O8 — CID 660883

IUPACethyl 4-[10-(4-ethoxy-4-oxobutanoyl)-1,7-dioxa-4,10-diazacyclododec-4-yl]-4-oxobutanoate
SMILESCCOC(=O)CCC(=O)N1CCOCCN(C(=O)CCC(=O)OCC)CCOCC1
InChIInChI=1S/C20H34N2O8/c1-3-29-19(25)7-5-17(23)21-9-13-27-15-11-22(12-16-28-14-10-21)18(24)6-8-20(26)30-4-2/h3-16H2,1-2H3
InChIKeyLBLNKZSKQFFNOT-UHFFFAOYSA-N
MW430.50 g/mol
LogP0.38
Rot. Bonds8

About ethyl 4-[10-(4-ethoxy-4-oxobutanoyl)-1,7-dioxa-4,10-diazacyclododec-4-yl]-4-oxobutanoate

ethyl 4-[10-(4-ethoxy-4-oxobutanoyl)-1,7-dioxa-4,10-diazacyclododec-4-yl]-4-oxobutanoate (PubChem CID 660883) has the molecular formula C20H34N2O8 and a molecular weight of 430.50 g/mol. Its IUPAC name is ethyl 4-[10-(4-ethoxy-4-oxobutanoyl)-1,7-dioxa-4,10-diazacyclododec-4-yl]-4-oxobutanoate.

Molecular Properties

Compound Nameethyl 4-[10-(4-ethoxy-4-oxobutanoyl)-1,7-dioxa-4,10-diazacyclododec-4-yl]-4-oxobutanoate
PubChem CID660883
Molecular FormulaC20H34N2O8
Molecular Weight430.50 g/mol
Exact Mass430.23
IUPAC Nameethyl 4-[10-(4-ethoxy-4-oxobutanoyl)-1,7-dioxa-4,10-diazacyclododec-4-yl]-4-oxobutanoate
SMILESCCOC(=O)CCC(=O)N1CCOCCN(C(=O)CCC(=O)OCC)CCOCC1
InChIInChI=1S/C20H34N2O8/c1-3-29-19(25)7-5-17(23)21-9-13-27-15-11-22(12-16-28-14-10-21)18(24)6-8-20(26)30-4-2/h3-16H2,1-2H3
InChIKeyLBLNKZSKQFFNOT-UHFFFAOYSA-N
XLogP0.38
TPSA111.68 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.50
LogP ≤ 50.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze ethyl 4-[10-(4-ethoxy-4-oxobutanoyl)-1,7-dioxa-4,10-diazacyclododec-4-yl]-4-oxobutanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[10-(4-ethoxy-4-oxobutanoyl)-1,7-dioxa-4,10-diazacyclododec-4-yl]-4-oxobutanoate?
The IUPAC name of ethyl 4-[10-(4-ethoxy-4-oxobutanoyl)-1,7-dioxa-4,10-diazacyclododec-4-yl]-4-oxobutanoate (CID 660883) is ethyl 4-[10-(4-ethoxy-4-oxobutanoyl)-1,7-dioxa-4,10-diazacyclododec-4-yl]-4-oxobutanoate.
What is the SMILES notation for ethyl 4-[10-(4-ethoxy-4-oxobutanoyl)-1,7-dioxa-4,10-diazacyclododec-4-yl]-4-oxobutanoate?
The canonical SMILES for ethyl 4-[10-(4-ethoxy-4-oxobutanoyl)-1,7-dioxa-4,10-diazacyclododec-4-yl]-4-oxobutanoate is CCOC(=O)CCC(=O)N1CCOCCN(C(=O)CCC(=O)OCC)CCOCC1.
What is the InChIKey of ethyl 4-[10-(4-ethoxy-4-oxobutanoyl)-1,7-dioxa-4,10-diazacyclododec-4-yl]-4-oxobutanoate?
The InChIKey is LBLNKZSKQFFNOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H34N2O8/c1-3-29-19(25)7-5-17(23)21-9-13-27-15-11-22(12-16-28-14-10-21)18(24)6-8-20(26)30-4-2/h3-16H2,1-2H3.
What are the key properties of ethyl 4-[10-(4-ethoxy-4-oxobutanoyl)-1,7-dioxa-4,10-diazacyclododec-4-yl]-4-oxobutanoate?
ethyl 4-[10-(4-ethoxy-4-oxobutanoyl)-1,7-dioxa-4,10-diazacyclododec-4-yl]-4-oxobutanoate has a molecular weight of 430.50 g/mol, XLogP of 0.38, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[10-(4-ethoxy-4-oxobutanoyl)-1,7-dioxa-4,10-diazacyclododec-4-yl]-4-oxobutanoate is sourced from PubChem (CID 660883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).