ethyl 2-[5-bromo-4-[(Z)-2-cyano-3-(cyclopentylamino)-3-oxoprop-1-enyl]-2-methoxyphenoxy]acetate

C20H23BrN2O5 — CID 126195145

IUPACethyl 2-[5-bromo-4-[(Z)-2-cyano-3-(cyclopentylamino)-3-oxoprop-1-enyl]-2-methoxyphenoxy]acetate
SMILESCCOC(=O)COc1cc(Br)c(/C=C(/C#N)C(=O)NC2CCCC2)cc1OC
InChIInChI=1S/C20H23BrN2O5/c1-3-27-19(24)12-28-18-10-16(21)13(9-17(18)26-2)8-14(11-22)20(25)23-15-6-4-5-7-15/h8-10,15H,3-7,12H2,1-2H3,(H,23,25)/b14-8-
InChIKeyBXMCUVUZXKCYJQ-ZSOIEALJSA-N
MW451.32 g/mol
LogP3.37
Rot. Bonds8

About ethyl 2-[5-bromo-4-[(Z)-2-cyano-3-(cyclopentylamino)-3-oxoprop-1-enyl]-2-methoxyphenoxy]acetate

ethyl 2-[5-bromo-4-[(Z)-2-cyano-3-(cyclopentylamino)-3-oxoprop-1-enyl]-2-methoxyphenoxy]acetate (PubChem CID 126195145) has the molecular formula C20H23BrN2O5 and a molecular weight of 451.32 g/mol. Its IUPAC name is ethyl 2-[5-bromo-4-[(Z)-2-cyano-3-(cyclopentylamino)-3-oxoprop-1-enyl]-2-methoxyphenoxy]acetate.

Molecular Properties

Compound Nameethyl 2-[5-bromo-4-[(Z)-2-cyano-3-(cyclopentylamino)-3-oxoprop-1-enyl]-2-methoxyphenoxy]acetate
PubChem CID126195145
Molecular FormulaC20H23BrN2O5
Molecular Weight451.32 g/mol
Exact Mass450.08
IUPAC Nameethyl 2-[5-bromo-4-[(Z)-2-cyano-3-(cyclopentylamino)-3-oxoprop-1-enyl]-2-methoxyphenoxy]acetate
SMILESCCOC(=O)COc1cc(Br)c(/C=C(/C#N)C(=O)NC2CCCC2)cc1OC
InChIInChI=1S/C20H23BrN2O5/c1-3-27-19(24)12-28-18-10-16(21)13(9-17(18)26-2)8-14(11-22)20(25)23-15-6-4-5-7-15/h8-10,15H,3-7,12H2,1-2H3,(H,23,25)/b14-8-
InChIKeyBXMCUVUZXKCYJQ-ZSOIEALJSA-N
XLogP3.37
TPSA97.65 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.32
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze ethyl 2-[5-bromo-4-[(Z)-2-cyano-3-(cyclopentylamino)-3-oxoprop-1-enyl]-2-methoxyphenoxy]acetate with MolForge

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Related Compounds

(E)-3-(2-bromo-4,5-dimethoxyphenyl)-2-cyano-N-cycloheptylprop-2-enamide
CID 19631650
(Z)-3-(2-bromo-5-ethoxy-4-prop-2-enoxyphenyl)-2-cyano-N-cyclopentylprop-2-enamide
CID 126195986
3-(2-bromo-4-hydroxy-5-methoxyphenyl)-2-cyano-N-cyclohexylprop-2-enamide
CID 76871334
ethyl 2-[5-bromo-4-[(Z)-2-cyano-3-oxo-3-(3-phenylpropylamino)prop-1-enyl]-2-methoxyphenoxy]acetate
CID 126247715
methyl 2-[5-bromo-4-[(Z)-3-(carbamoylamino)-2-cyano-3-oxoprop-1-enyl]-2-ethoxyphenoxy]acetate
CID 126259894
2-cyano-N-cyclohexyl-3-(4-ethoxy-3,5-dimethoxyphenyl)prop-2-enamide
CID 76879755
(Z)-3-(2-bromo-4,5-dimethoxyphenyl)-2-cyano-N-propan-2-ylprop-2-enamide
CID 2713962
ethyl 2-[5-bromo-4-[(Z)-2-cyano-3-oxo-3-[[(1S)-1-phenylethyl]amino]prop-1-enyl]-2-ethoxyphenoxy]acetate
CID 126226888
2-[4-[(Z)-2-cyano-3-(cyclohexylamino)-3-oxoprop-1-enyl]-2-methoxyphenoxy]acetic acid
CID 94851253
ethyl 2-[4-[(E)-2-cyano-3-[[(1S,2R)-2-methylcyclohexyl]amino]-3-oxoprop-1-enyl]-2-ethoxyphenoxy]acetate
CID 7452826
3-(3-bromo-5-ethoxy-4-hydroxyphenyl)-2-cyano-N-cyclopentylprop-2-enamide
CID 75835771
(Z)-2-cyano-N-cyclohexyl-3-(2-ethoxy-3-methoxyphenyl)prop-2-enamide
CID 19183852

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[5-bromo-4-[(Z)-2-cyano-3-(cyclopentylamino)-3-oxoprop-1-enyl]-2-methoxyphenoxy]acetate?
The IUPAC name of ethyl 2-[5-bromo-4-[(Z)-2-cyano-3-(cyclopentylamino)-3-oxoprop-1-enyl]-2-methoxyphenoxy]acetate (CID 126195145) is ethyl 2-[5-bromo-4-[(Z)-2-cyano-3-(cyclopentylamino)-3-oxoprop-1-enyl]-2-methoxyphenoxy]acetate.
What is the SMILES notation for ethyl 2-[5-bromo-4-[(Z)-2-cyano-3-(cyclopentylamino)-3-oxoprop-1-enyl]-2-methoxyphenoxy]acetate?
The canonical SMILES for ethyl 2-[5-bromo-4-[(Z)-2-cyano-3-(cyclopentylamino)-3-oxoprop-1-enyl]-2-methoxyphenoxy]acetate is CCOC(=O)COc1cc(Br)c(/C=C(/C#N)C(=O)NC2CCCC2)cc1OC.
What is the InChIKey of ethyl 2-[5-bromo-4-[(Z)-2-cyano-3-(cyclopentylamino)-3-oxoprop-1-enyl]-2-methoxyphenoxy]acetate?
The InChIKey is BXMCUVUZXKCYJQ-ZSOIEALJSA-N. The full InChI is InChI=1S/C20H23BrN2O5/c1-3-27-19(24)12-28-18-10-16(21)13(9-17(18)26-2)8-14(11-22)20(25)23-15-6-4-5-7-15/h8-10,15H,3-7,12H2,1-2H3,(H,23,25)/b14-8-.
What are the key properties of ethyl 2-[5-bromo-4-[(Z)-2-cyano-3-(cyclopentylamino)-3-oxoprop-1-enyl]-2-methoxyphenoxy]acetate?
ethyl 2-[5-bromo-4-[(Z)-2-cyano-3-(cyclopentylamino)-3-oxoprop-1-enyl]-2-methoxyphenoxy]acetate has a molecular weight of 451.32 g/mol, XLogP of 3.37, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[5-bromo-4-[(Z)-2-cyano-3-(cyclopentylamino)-3-oxoprop-1-enyl]-2-methoxyphenoxy]acetate is sourced from PubChem (CID 126195145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).