ethyl 2-(1,4,7-trioxa-10-azacyclododecane-10-carbonyl)benzoate

C18H25NO6 — CID 15945097

IUPACethyl 2-(1,4,7-trioxa-10-azacyclododecane-10-carbonyl)benzoate
SMILESCCOC(=O)c1ccccc1C(=O)N1CCOCCOCCOCC1
InChIInChI=1S/C18H25NO6/c1-2-25-18(21)16-6-4-3-5-15(16)17(20)19-7-9-22-11-13-24-14-12-23-10-8-19/h3-6H,2,7-14H2,1H3
InChIKeyKVDIUVPDAUAAKS-UHFFFAOYSA-N
MW351.40 g/mol
LogP1.37
Rot. Bonds3

About ethyl 2-(1,4,7-trioxa-10-azacyclododecane-10-carbonyl)benzoate

ethyl 2-(1,4,7-trioxa-10-azacyclododecane-10-carbonyl)benzoate (PubChem CID 15945097) has the molecular formula C18H25NO6 and a molecular weight of 351.40 g/mol. Its IUPAC name is ethyl 2-(1,4,7-trioxa-10-azacyclododecane-10-carbonyl)benzoate.

Molecular Properties

Compound Nameethyl 2-(1,4,7-trioxa-10-azacyclododecane-10-carbonyl)benzoate
PubChem CID15945097
Molecular FormulaC18H25NO6
Molecular Weight351.40 g/mol
Exact Mass351.17
IUPAC Nameethyl 2-(1,4,7-trioxa-10-azacyclododecane-10-carbonyl)benzoate
SMILESCCOC(=O)c1ccccc1C(=O)N1CCOCCOCCOCC1
InChIInChI=1S/C18H25NO6/c1-2-25-18(21)16-6-4-3-5-15(16)17(20)19-7-9-22-11-13-24-14-12-23-10-8-19/h3-6H,2,7-14H2,1H3
InChIKeyKVDIUVPDAUAAKS-UHFFFAOYSA-N
XLogP1.37
TPSA74.30 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.40
LogP ≤ 51.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(1,4,7-trioxa-10-azacyclododecane-10-carbonyl)benzoate?
The IUPAC name of ethyl 2-(1,4,7-trioxa-10-azacyclododecane-10-carbonyl)benzoate (CID 15945097) is ethyl 2-(1,4,7-trioxa-10-azacyclododecane-10-carbonyl)benzoate.
What is the SMILES notation for ethyl 2-(1,4,7-trioxa-10-azacyclododecane-10-carbonyl)benzoate?
The canonical SMILES for ethyl 2-(1,4,7-trioxa-10-azacyclododecane-10-carbonyl)benzoate is CCOC(=O)c1ccccc1C(=O)N1CCOCCOCCOCC1.
What is the InChIKey of ethyl 2-(1,4,7-trioxa-10-azacyclododecane-10-carbonyl)benzoate?
The InChIKey is KVDIUVPDAUAAKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25NO6/c1-2-25-18(21)16-6-4-3-5-15(16)17(20)19-7-9-22-11-13-24-14-12-23-10-8-19/h3-6H,2,7-14H2,1H3.
What are the key properties of ethyl 2-(1,4,7-trioxa-10-azacyclododecane-10-carbonyl)benzoate?
ethyl 2-(1,4,7-trioxa-10-azacyclododecane-10-carbonyl)benzoate has a molecular weight of 351.40 g/mol, XLogP of 1.37, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(1,4,7-trioxa-10-azacyclododecane-10-carbonyl)benzoate is sourced from PubChem (CID 15945097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).