ethyl 2-(6-chloro-2',4-dioxospiro[3H-chromene-2,5'-azepane]-1'-yl)acetate

C18H20ClNO5 — CID 110212843

IUPACethyl 2-(6-chloro-2',4-dioxospiro[3H-chromene-2,5'-azepane]-1'-yl)acetate
SMILESCCOC(=O)CN1CCC2(CCC1=O)CC(=O)c1cc(Cl)ccc1O2
InChIInChI=1S/C18H20ClNO5/c1-2-24-17(23)11-20-8-7-18(6-5-16(20)22)10-14(21)13-9-12(19)3-4-15(13)25-18/h3-4,9H,2,5-8,10-11H2,1H3
InChIKeyGOOGHHDSZSVFDY-UHFFFAOYSA-N
MW365.81 g/mol
LogP2.62
Rot. Bonds3

About ethyl 2-(6-chloro-2',4-dioxospiro[3H-chromene-2,5'-azepane]-1'-yl)acetate

ethyl 2-(6-chloro-2',4-dioxospiro[3H-chromene-2,5'-azepane]-1'-yl)acetate (PubChem CID 110212843) has the molecular formula C18H20ClNO5 and a molecular weight of 365.81 g/mol. Its IUPAC name is ethyl 2-(6-chloro-2',4-dioxospiro[3H-chromene-2,5'-azepane]-1'-yl)acetate.

Molecular Properties

Compound Nameethyl 2-(6-chloro-2',4-dioxospiro[3H-chromene-2,5'-azepane]-1'-yl)acetate
PubChem CID110212843
Molecular FormulaC18H20ClNO5
Molecular Weight365.81 g/mol
Exact Mass365.10
IUPAC Nameethyl 2-(6-chloro-2',4-dioxospiro[3H-chromene-2,5'-azepane]-1'-yl)acetate
SMILESCCOC(=O)CN1CCC2(CCC1=O)CC(=O)c1cc(Cl)ccc1O2
InChIInChI=1S/C18H20ClNO5/c1-2-24-17(23)11-20-8-7-18(6-5-16(20)22)10-14(21)13-9-12(19)3-4-15(13)25-18/h3-4,9H,2,5-8,10-11H2,1H3
InChIKeyGOOGHHDSZSVFDY-UHFFFAOYSA-N
XLogP2.62
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.81
LogP ≤ 52.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(6-chloro-2',4-dioxospiro[3H-chromene-2,5'-azepane]-1'-yl)acetate?
The IUPAC name of ethyl 2-(6-chloro-2',4-dioxospiro[3H-chromene-2,5'-azepane]-1'-yl)acetate (CID 110212843) is ethyl 2-(6-chloro-2',4-dioxospiro[3H-chromene-2,5'-azepane]-1'-yl)acetate.
What is the SMILES notation for ethyl 2-(6-chloro-2',4-dioxospiro[3H-chromene-2,5'-azepane]-1'-yl)acetate?
The canonical SMILES for ethyl 2-(6-chloro-2',4-dioxospiro[3H-chromene-2,5'-azepane]-1'-yl)acetate is CCOC(=O)CN1CCC2(CCC1=O)CC(=O)c1cc(Cl)ccc1O2.
What is the InChIKey of ethyl 2-(6-chloro-2',4-dioxospiro[3H-chromene-2,5'-azepane]-1'-yl)acetate?
The InChIKey is GOOGHHDSZSVFDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20ClNO5/c1-2-24-17(23)11-20-8-7-18(6-5-16(20)22)10-14(21)13-9-12(19)3-4-15(13)25-18/h3-4,9H,2,5-8,10-11H2,1H3.
What are the key properties of ethyl 2-(6-chloro-2',4-dioxospiro[3H-chromene-2,5'-azepane]-1'-yl)acetate?
ethyl 2-(6-chloro-2',4-dioxospiro[3H-chromene-2,5'-azepane]-1'-yl)acetate has a molecular weight of 365.81 g/mol, XLogP of 2.62, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(6-chloro-2',4-dioxospiro[3H-chromene-2,5'-azepane]-1'-yl)acetate is sourced from PubChem (CID 110212843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).