ethyl 2-[5-bromo-4-[(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)iminomethyl]-2-methoxyphenoxy]propanoate

C22H23BrN2O6 — CID 4997629

IUPACethyl 2-[5-bromo-4-[(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)iminomethyl]-2-methoxyphenoxy]propanoate
SMILESCCOC(=O)C(C)Oc1cc(Br)c(C=NN2C(=O)C3C4C=CC(C4)C3C2=O)cc1OC
InChIInChI=1S/C22H23BrN2O6/c1-4-30-22(28)11(2)31-17-9-15(23)14(8-16(17)29-3)10-24-25-20(26)18-12-5-6-13(7-12)19(18)21(25)27/h5-6,8-13,18-19H,4,7H2,1-3H3
InChIKeyWZLDHGZFKUCRHP-UHFFFAOYSA-N
MW491.34 g/mol
LogP2.93
Rot. Bonds7

About ethyl 2-[5-bromo-4-[(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)iminomethyl]-2-methoxyphenoxy]propanoate

ethyl 2-[5-bromo-4-[(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)iminomethyl]-2-methoxyphenoxy]propanoate (PubChem CID 4997629) has the molecular formula C22H23BrN2O6 and a molecular weight of 491.34 g/mol. Its IUPAC name is ethyl 2-[5-bromo-4-[(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)iminomethyl]-2-methoxyphenoxy]propanoate.

Molecular Properties

Compound Nameethyl 2-[5-bromo-4-[(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)iminomethyl]-2-methoxyphenoxy]propanoate
PubChem CID4997629
Molecular FormulaC22H23BrN2O6
Molecular Weight491.34 g/mol
Exact Mass490.07
IUPAC Nameethyl 2-[5-bromo-4-[(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)iminomethyl]-2-methoxyphenoxy]propanoate
SMILESCCOC(=O)C(C)Oc1cc(Br)c(C=NN2C(=O)C3C4C=CC(C4)C3C2=O)cc1OC
InChIInChI=1S/C22H23BrN2O6/c1-4-30-22(28)11(2)31-17-9-15(23)14(8-16(17)29-3)10-24-25-20(26)18-12-5-6-13(7-12)19(18)21(25)27/h5-6,8-13,18-19H,4,7H2,1-3H3
InChIKeyWZLDHGZFKUCRHP-UHFFFAOYSA-N
XLogP2.93
TPSA94.50 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.34
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze ethyl 2-[5-bromo-4-[(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)iminomethyl]-2-methoxyphenoxy]propanoate with MolForge

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Related Compounds

(2S)-2-[5-bromo-4-[[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]iminomethyl]-2-methoxyphenoxy]propanoic acid
CID 126409667
(1R,2R,6S,7R)-4-[(2-bromo-5-ethoxy-4-methoxyphenyl)methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 126413257
ethyl 2-[4-[(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)iminomethyl]-2-methoxyphenoxy]propanoate
CID 4038330
ethyl 2-[4-chloro-2-[(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)iminomethyl]phenoxy]propanoate
CID 4643631
ethyl (2S)-2-[2,3-dibromo-4-[[(1R,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]iminomethyl]-6-ethoxyphenoxy]propanoate
CID 126408154
(1R,2R,6S,7R)-4-[[2-bromo-4-[(2S)-butan-2-yl]oxy-5-ethoxyphenyl]methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 126409957
ethyl (2S)-2-[2,6-dibromo-4-[[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]iminomethyl]phenoxy]propanoate
CID 126407284
ethyl (2S)-2-[4-[[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]iminomethyl]-2-iodo-6-methoxyphenoxy]propanoate
CID 126407331
4-[(2-bromo-5-ethoxy-4-prop-2-enoxyphenyl)methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 4562838
ethyl 2-[2-[(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)iminomethyl]-4-nitrophenoxy]propanoate
CID 4665999
ethyl 2-[5-bromo-4-[(carbamoylhydrazinylidene)methyl]-2-methoxyphenoxy]propanoate
CID 168533353
(1R,2R,6S,7R)-4-[[2-bromo-4-[(2S)-butan-2-yl]oxy-3-chloro-5-methoxyphenyl]methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 126408073

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[5-bromo-4-[(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)iminomethyl]-2-methoxyphenoxy]propanoate?
The IUPAC name of ethyl 2-[5-bromo-4-[(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)iminomethyl]-2-methoxyphenoxy]propanoate (CID 4997629) is ethyl 2-[5-bromo-4-[(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)iminomethyl]-2-methoxyphenoxy]propanoate.
What is the SMILES notation for ethyl 2-[5-bromo-4-[(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)iminomethyl]-2-methoxyphenoxy]propanoate?
The canonical SMILES for ethyl 2-[5-bromo-4-[(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)iminomethyl]-2-methoxyphenoxy]propanoate is CCOC(=O)C(C)Oc1cc(Br)c(C=NN2C(=O)C3C4C=CC(C4)C3C2=O)cc1OC.
What is the InChIKey of ethyl 2-[5-bromo-4-[(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)iminomethyl]-2-methoxyphenoxy]propanoate?
The InChIKey is WZLDHGZFKUCRHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23BrN2O6/c1-4-30-22(28)11(2)31-17-9-15(23)14(8-16(17)29-3)10-24-25-20(26)18-12-5-6-13(7-12)19(18)21(25)27/h5-6,8-13,18-19H,4,7H2,1-3H3.
What are the key properties of ethyl 2-[5-bromo-4-[(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)iminomethyl]-2-methoxyphenoxy]propanoate?
ethyl 2-[5-bromo-4-[(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)iminomethyl]-2-methoxyphenoxy]propanoate has a molecular weight of 491.34 g/mol, XLogP of 2.93, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[5-bromo-4-[(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)iminomethyl]-2-methoxyphenoxy]propanoate is sourced from PubChem (CID 4997629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).