ethyl 2-[2-bromo-6-chloro-4-[[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]iminomethyl]phenoxy]acetate

C20H18BrClN2O5 — CID 126409638

IUPACethyl 2-[2-bromo-6-chloro-4-[[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]iminomethyl]phenoxy]acetate
SMILESCCOC(=O)COc1c(Cl)cc(C=NN2C(=O)[C@@H]3[C@H](C2=O)[C@H]2C=C[C@H]3C2)cc1Br
InChIInChI=1S/C20H18BrClN2O5/c1-2-28-15(25)9-29-18-13(21)5-10(6-14(18)22)8-23-24-19(26)16-11-3-4-12(7-11)17(16)20(24)27/h3-6,8,11-12,16-17H,2,7,9H2,1H3/t11-,12-,16-,17+/m0/s1
InChIKeyNEYGZIPYDAOOEQ-MWDDYTRKSA-N
MW481.73 g/mol
LogP3.19
Rot. Bonds6

About ethyl 2-[2-bromo-6-chloro-4-[[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]iminomethyl]phenoxy]acetate

ethyl 2-[2-bromo-6-chloro-4-[[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]iminomethyl]phenoxy]acetate (PubChem CID 126409638) has the molecular formula C20H18BrClN2O5 and a molecular weight of 481.73 g/mol. Its IUPAC name is ethyl 2-[2-bromo-6-chloro-4-[[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]iminomethyl]phenoxy]acetate.

Molecular Properties

Compound Nameethyl 2-[2-bromo-6-chloro-4-[[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]iminomethyl]phenoxy]acetate
PubChem CID126409638
Molecular FormulaC20H18BrClN2O5
Molecular Weight481.73 g/mol
Exact Mass480.01
IUPAC Nameethyl 2-[2-bromo-6-chloro-4-[[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]iminomethyl]phenoxy]acetate
SMILESCCOC(=O)COc1c(Cl)cc(C=NN2C(=O)[C@@H]3[C@H](C2=O)[C@H]2C=C[C@H]3C2)cc1Br
InChIInChI=1S/C20H18BrClN2O5/c1-2-28-15(25)9-29-18-13(21)5-10(6-14(18)22)8-23-24-19(26)16-11-3-4-12(7-11)17(16)20(24)27/h3-6,8,11-12,16-17H,2,7,9H2,1H3/t11-,12-,16-,17+/m0/s1
InChIKeyNEYGZIPYDAOOEQ-MWDDYTRKSA-N
XLogP3.19
TPSA85.27 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.73
LogP ≤ 53.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-[2-bromo-6-chloro-4-[[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]iminomethyl]phenoxy]acetate with MolForge

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Related Compounds

2-[2-bromo-6-chloro-4-[(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)iminomethyl]phenoxy]acetamide
CID 3283815
4-[(3-bromo-5-chloro-4-methoxyphenyl)methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 5025328
ethyl 2-[2-chloro-4-[[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]iminomethyl]phenoxy]acetate
CID 126405586
4-[(3-bromo-5-chloro-4-propan-2-yloxyphenyl)methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 3975631
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 2-[3-bromo-2-chloro-4-[[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]iminomethyl]-6-methoxyphenoxy]acetate
CID 126408924
ethyl 2-[4-chloro-2-[[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]iminomethyl]-6-nitrophenoxy]acetate
CID 126411592
2-[2-bromo-4-[[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]iminomethyl]-6-methoxyphenoxy]acetamide
CID 126406154
(1R,2R,6S,7R)-4-[(3,5-dibromo-4-methoxyphenyl)methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 126406166
(1R,2R,6S,7R)-4-[(3,5-dichloro-4-prop-2-enoxyphenyl)methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 126406113
2-[2-chloro-4-[(Z)-[(1S,2R,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]iminomethyl]-6-methoxyphenoxy]acetate
CID 23375213
(1R,2R,6R,7R)-4-[(Z)-(3-bromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 137048651

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-bromo-6-chloro-4-[[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]iminomethyl]phenoxy]acetate?
The IUPAC name of ethyl 2-[2-bromo-6-chloro-4-[[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]iminomethyl]phenoxy]acetate (CID 126409638) is ethyl 2-[2-bromo-6-chloro-4-[[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]iminomethyl]phenoxy]acetate.
What is the SMILES notation for ethyl 2-[2-bromo-6-chloro-4-[[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]iminomethyl]phenoxy]acetate?
The canonical SMILES for ethyl 2-[2-bromo-6-chloro-4-[[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]iminomethyl]phenoxy]acetate is CCOC(=O)COc1c(Cl)cc(C=NN2C(=O)[C@@H]3[C@H](C2=O)[C@H]2C=C[C@H]3C2)cc1Br.
What is the InChIKey of ethyl 2-[2-bromo-6-chloro-4-[[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]iminomethyl]phenoxy]acetate?
The InChIKey is NEYGZIPYDAOOEQ-MWDDYTRKSA-N. The full InChI is InChI=1S/C20H18BrClN2O5/c1-2-28-15(25)9-29-18-13(21)5-10(6-14(18)22)8-23-24-19(26)16-11-3-4-12(7-11)17(16)20(24)27/h3-6,8,11-12,16-17H,2,7,9H2,1H3/t11-,12-,16-,17+/m0/s1.
What are the key properties of ethyl 2-[2-bromo-6-chloro-4-[[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]iminomethyl]phenoxy]acetate?
ethyl 2-[2-bromo-6-chloro-4-[[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]iminomethyl]phenoxy]acetate has a molecular weight of 481.73 g/mol, XLogP of 3.19, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-bromo-6-chloro-4-[[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]iminomethyl]phenoxy]acetate is sourced from PubChem (CID 126409638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).