CAS 150705-10-5|ethyl 4-{2,4-dioxo-3-azatricyclo[7.3.1.0?,??]trideca-1(13),5,7,9,11-pentaen-3-yl}butanoate|ethyl 4-{2,4-dioxo-3-azatricyclo[7.3.1.0?,??]trideca-1(13),5,7,9,11-pentaen-3-yl}butanoate|...

General Information

Structure

Molecular Formula

C₁₈H₁₇NO₄

Molecular Mass

311.33188

Exact Mass

311.11575803

Charge

InChI

InChI=1S/C18H17NO4/c1-2-23-15(20)10-5-11-19-17(21)13-8-3-6-12-7-4-9-14(16(12)13)18(19)22/h3-4,6-9H,2,5,10-11H2,1H3

InChIKey

GPSQYFSWXQQJIQ-UHFFFAOYSA-N

Canonic Smiles

CCOC(=O)CCCn1c(=O)c2cccc3c2c(c1=O)ccc3

Isomeric Smiles

n1(c(=O)c2c3c(c1=O)cccc3ccc2)CCCC(=O)OCC

Calculated Properties

JChem

H Acceptors

H Donor

LogD (pH = 5.5)

2.412935

LogD (pH = 7.4)

2.412935

Log P

2.412935

Molar Refractivity

85.7184

Polarizability

33.447803

Polar Surface Area

63.68

Rotatable Bonds

Lipinski's Rule of Five

true

Data Source

Commercial Catalog

Academic Data

Data Source

Names and Identifiers

IUPAC name

ethyl 4-{2,4-dioxo-3-azatricyclo[7.3.1.0?,??]trideca-1(13),5,7,9,11-pentaen-3-yl}butanoate ethyl 4-{2,4-dioxo-3-azatricyclo[7.3.1.0^{5,13}]trideca-1(13),5,7,9,11-pentaen-3-yl}butanoate

IUPAC Traditional name

ethyl 4-{2,4-dioxo-3-azatricyclo[7.3.1.0?,??]trideca-1(13),5,7,9,11-pentaen-3-yl}butanoate ethyl 4-{2,4-dioxo-3-azatricyclo[7.3.1.0^{5,13}]trideca-1(13),5,7,9,11-pentaen-3-yl}butanoate

Synonyms

ethyl 4-{2,4-dioxo-3- azatricyclo[7.3.1.0^{5,13}]trideca-1(13),5,7,9,11- pentaen-3-yl}butanoateEthyl 4-{2,4-dioxo-3-azatricyclo[7.3.1.0^{5,13}]-trideca-1(13),5,7,9,11- pentaen-3-yl}butanoate

Names and Identifiers

Registration numbers

CAS Number

MDL Number

PubChem SID

PubChem CID

Registration numbers

Properties