methyl 2-[5-bromo-4-[(Z)-3-(carbamoylamino)-2-cyano-3-oxoprop-1-enyl]-2-ethoxyphenoxy]acetate

C16H16BrN3O6 — CID 126259894

IUPACmethyl 2-[5-bromo-4-[(Z)-3-(carbamoylamino)-2-cyano-3-oxoprop-1-enyl]-2-ethoxyphenoxy]acetate
SMILESCCOc1cc(/C=C(/C#N)C(=O)NC(N)=O)c(Br)cc1OCC(=O)OC
InChIInChI=1S/C16H16BrN3O6/c1-3-25-12-5-9(4-10(7-18)15(22)20-16(19)23)11(17)6-13(12)26-8-14(21)24-2/h4-6H,3,8H2,1-2H3,(H3,19,20,22,23)/b10-4-
InChIKeyVBCZVIUAXUTJLS-WMZJFQQLSA-N
MW426.22 g/mol
LogP1.50
Rot. Bonds7

About methyl 2-[5-bromo-4-[(Z)-3-(carbamoylamino)-2-cyano-3-oxoprop-1-enyl]-2-ethoxyphenoxy]acetate

methyl 2-[5-bromo-4-[(Z)-3-(carbamoylamino)-2-cyano-3-oxoprop-1-enyl]-2-ethoxyphenoxy]acetate (PubChem CID 126259894) has the molecular formula C16H16BrN3O6 and a molecular weight of 426.22 g/mol. Its IUPAC name is methyl 2-[5-bromo-4-[(Z)-3-(carbamoylamino)-2-cyano-3-oxoprop-1-enyl]-2-ethoxyphenoxy]acetate.

Molecular Properties

Compound Namemethyl 2-[5-bromo-4-[(Z)-3-(carbamoylamino)-2-cyano-3-oxoprop-1-enyl]-2-ethoxyphenoxy]acetate
PubChem CID126259894
Molecular FormulaC16H16BrN3O6
Molecular Weight426.22 g/mol
Exact Mass425.02
IUPAC Namemethyl 2-[5-bromo-4-[(Z)-3-(carbamoylamino)-2-cyano-3-oxoprop-1-enyl]-2-ethoxyphenoxy]acetate
SMILESCCOc1cc(/C=C(/C#N)C(=O)NC(N)=O)c(Br)cc1OCC(=O)OC
InChIInChI=1S/C16H16BrN3O6/c1-3-25-12-5-9(4-10(7-18)15(22)20-16(19)23)11(17)6-13(12)26-8-14(21)24-2/h4-6H,3,8H2,1-2H3,(H3,19,20,22,23)/b10-4-
InChIKeyVBCZVIUAXUTJLS-WMZJFQQLSA-N
XLogP1.50
TPSA140.74 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.22
LogP ≤ 51.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze methyl 2-[5-bromo-4-[(Z)-3-(carbamoylamino)-2-cyano-3-oxoprop-1-enyl]-2-ethoxyphenoxy]acetate with MolForge

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Related Compounds

(Z)-3-[2-bromo-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]-N-carbamoyl-2-cyanoprop-2-enamide
CID 126236172
ethyl 2-[5-bromo-4-[(Z)-2-cyano-3-oxo-3-[[(1S)-1-phenylethyl]amino]prop-1-enyl]-2-ethoxyphenoxy]acetate
CID 126226888
ethyl 2-[5-bromo-4-[(Z)-2-cyano-3-(cyclopentylamino)-3-oxoprop-1-enyl]-2-methoxyphenoxy]acetate
CID 126195145
(Z)-3-[2-bromo-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]-N-carbamoyl-2-cyanoprop-2-enamide
CID 126259043
methyl 2-[5-bromo-4-[(Z)-2-cyano-3-oxo-3-[[(1S)-1-phenylethyl]amino]prop-1-enyl]-2-methoxyphenoxy]acetate
CID 126240983
methyl 2-[5-bromo-4-[(E)-2-cyano-2-(4-nitrophenyl)ethenyl]-2-ethoxyphenoxy]acetate
CID 126218410
methyl 2-(5-bromo-4-cyano-2-ethoxyphenoxy)acetate
CID 19622654
ethyl 2-[5-bromo-4-[(Z)-2-cyano-3-oxo-3-(3-phenylpropylamino)prop-1-enyl]-2-methoxyphenoxy]acetate
CID 126247715
(Z)-3-(2-bromo-5-ethoxy-4-prop-2-enoxyphenyl)-2-cyano-N-cyclopentylprop-2-enamide
CID 126195986
(Z)-3-(2-bromo-5-ethoxy-4-methoxyphenyl)-2-cyano-N-(3-phenylpropyl)prop-2-enamide
CID 126238354
(Z)-3-(2-bromo-4,5-dimethoxyphenyl)-2-cyano-N-propan-2-ylprop-2-enamide
CID 2713962
ethyl 2-[4-[(Z)-3-(carbamoylamino)-2-cyano-3-oxoprop-1-enyl]-2,6-diiodophenoxy]acetate
CID 126257485

Frequently Asked Questions

What is the IUPAC name of methyl 2-[5-bromo-4-[(Z)-3-(carbamoylamino)-2-cyano-3-oxoprop-1-enyl]-2-ethoxyphenoxy]acetate?
The IUPAC name of methyl 2-[5-bromo-4-[(Z)-3-(carbamoylamino)-2-cyano-3-oxoprop-1-enyl]-2-ethoxyphenoxy]acetate (CID 126259894) is methyl 2-[5-bromo-4-[(Z)-3-(carbamoylamino)-2-cyano-3-oxoprop-1-enyl]-2-ethoxyphenoxy]acetate.
What is the SMILES notation for methyl 2-[5-bromo-4-[(Z)-3-(carbamoylamino)-2-cyano-3-oxoprop-1-enyl]-2-ethoxyphenoxy]acetate?
The canonical SMILES for methyl 2-[5-bromo-4-[(Z)-3-(carbamoylamino)-2-cyano-3-oxoprop-1-enyl]-2-ethoxyphenoxy]acetate is CCOc1cc(/C=C(/C#N)C(=O)NC(N)=O)c(Br)cc1OCC(=O)OC.
What is the InChIKey of methyl 2-[5-bromo-4-[(Z)-3-(carbamoylamino)-2-cyano-3-oxoprop-1-enyl]-2-ethoxyphenoxy]acetate?
The InChIKey is VBCZVIUAXUTJLS-WMZJFQQLSA-N. The full InChI is InChI=1S/C16H16BrN3O6/c1-3-25-12-5-9(4-10(7-18)15(22)20-16(19)23)11(17)6-13(12)26-8-14(21)24-2/h4-6H,3,8H2,1-2H3,(H3,19,20,22,23)/b10-4-.
What are the key properties of methyl 2-[5-bromo-4-[(Z)-3-(carbamoylamino)-2-cyano-3-oxoprop-1-enyl]-2-ethoxyphenoxy]acetate?
methyl 2-[5-bromo-4-[(Z)-3-(carbamoylamino)-2-cyano-3-oxoprop-1-enyl]-2-ethoxyphenoxy]acetate has a molecular weight of 426.22 g/mol, XLogP of 1.50, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[5-bromo-4-[(Z)-3-(carbamoylamino)-2-cyano-3-oxoprop-1-enyl]-2-ethoxyphenoxy]acetate is sourced from PubChem (CID 126259894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).