ethyl 2-[2-bromo-4-[2-cyano-3-oxo-3-(1-phenylethylamino)prop-1-enyl]phenoxy]acetate

C22H21BrN2O4 — CID 3148485

IUPACethyl 2-[2-bromo-4-[2-cyano-3-oxo-3-(1-phenylethylamino)prop-1-enyl]phenoxy]acetate
SMILESCCOC(=O)COc1ccc(C=C(C#N)C(=O)NC(C)c2ccccc2)cc1Br
InChIInChI=1S/C22H21BrN2O4/c1-3-28-21(26)14-29-20-10-9-16(12-19(20)23)11-18(13-24)22(27)25-15(2)17-7-5-4-6-8-17/h4-12,15H,3,14H2,1-2H3,(H,25,27)
InChIKeyIIXJGPAJLSMLFI-UHFFFAOYSA-N
MW457.32 g/mol
LogP4.18
Rot. Bonds8

About ethyl 2-[2-bromo-4-[2-cyano-3-oxo-3-(1-phenylethylamino)prop-1-enyl]phenoxy]acetate

ethyl 2-[2-bromo-4-[2-cyano-3-oxo-3-(1-phenylethylamino)prop-1-enyl]phenoxy]acetate (PubChem CID 3148485) has the molecular formula C22H21BrN2O4 and a molecular weight of 457.32 g/mol. Its IUPAC name is ethyl 2-[2-bromo-4-[2-cyano-3-oxo-3-(1-phenylethylamino)prop-1-enyl]phenoxy]acetate.

Molecular Properties

Compound Nameethyl 2-[2-bromo-4-[2-cyano-3-oxo-3-(1-phenylethylamino)prop-1-enyl]phenoxy]acetate
PubChem CID3148485
Molecular FormulaC22H21BrN2O4
Molecular Weight457.32 g/mol
Exact Mass456.07
IUPAC Nameethyl 2-[2-bromo-4-[2-cyano-3-oxo-3-(1-phenylethylamino)prop-1-enyl]phenoxy]acetate
SMILESCCOC(=O)COc1ccc(C=C(C#N)C(=O)NC(C)c2ccccc2)cc1Br
InChIInChI=1S/C22H21BrN2O4/c1-3-28-21(26)14-29-20-10-9-16(12-19(20)23)11-18(13-24)22(27)25-15(2)17-7-5-4-6-8-17/h4-12,15H,3,14H2,1-2H3,(H,25,27)
InChIKeyIIXJGPAJLSMLFI-UHFFFAOYSA-N
XLogP4.18
TPSA88.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.32
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze ethyl 2-[2-bromo-4-[2-cyano-3-oxo-3-(1-phenylethylamino)prop-1-enyl]phenoxy]acetate with MolForge

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Related Compounds

(Z)-3-(3-bromo-4-ethoxyphenyl)-2-cyano-N-[(1R)-1-phenylethyl]prop-2-enamide
CID 126238501
ethyl 2-[5-bromo-4-[(Z)-2-cyano-3-oxo-3-[[(1S)-1-phenylethyl]amino]prop-1-enyl]-2-ethoxyphenoxy]acetate
CID 126226888
(Z)-3-[3-bromo-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]-2-cyano-N-[(1R)-1-phenylethyl]prop-2-enamide
CID 126227436
(Z)-3-[3-bromo-4-[(3-methylphenyl)methoxy]phenyl]-2-cyano-N-[(1S)-1-phenylethyl]prop-2-enamide
CID 126248272
(Z)-3-[3-bromo-4-[(3-methylphenyl)methoxy]phenyl]-2-cyano-N-[(1R)-1-phenylethyl]prop-2-enamide
CID 126248273
(E)-2-cyano-3-(4-ethoxy-3-methoxyphenyl)-N-[(1S)-1-phenylethyl]prop-2-enamide
CID 7763529
(Z)-3-(3-bromo-4-ethoxy-5-methoxyphenyl)-2-cyano-N-[(1R)-1-phenylethyl]prop-2-enamide
CID 99881486
(Z)-3-(3-bromo-4-hydroxyphenyl)-2-cyano-N-[(1S)-1-phenylethyl]prop-2-enamide
CID 7275658
ethyl 2-[4-[(E)-2-cyano-3-oxo-3-(propan-2-ylamino)prop-1-enyl]-2-ethoxyphenoxy]acetate
CID 6244063
(E)-2-cyano-3-[3-ethoxy-4-(2-methylpropoxy)phenyl]-N-[(1S)-1-phenylethyl]prop-2-enamide
CID 27114193
(Z)-3-[3-bromo-4-(diethylamino)phenyl]-2-cyano-N-[(1S)-1-phenylethyl]prop-2-enamide
CID 126239276
(Z)-3-[3-bromo-4-[(2R)-butan-2-yl]oxy-5-ethoxyphenyl]-2-cyano-N-[(1S)-1-phenylethyl]prop-2-enamide
CID 126243193

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-bromo-4-[2-cyano-3-oxo-3-(1-phenylethylamino)prop-1-enyl]phenoxy]acetate?
The IUPAC name of ethyl 2-[2-bromo-4-[2-cyano-3-oxo-3-(1-phenylethylamino)prop-1-enyl]phenoxy]acetate (CID 3148485) is ethyl 2-[2-bromo-4-[2-cyano-3-oxo-3-(1-phenylethylamino)prop-1-enyl]phenoxy]acetate.
What is the SMILES notation for ethyl 2-[2-bromo-4-[2-cyano-3-oxo-3-(1-phenylethylamino)prop-1-enyl]phenoxy]acetate?
The canonical SMILES for ethyl 2-[2-bromo-4-[2-cyano-3-oxo-3-(1-phenylethylamino)prop-1-enyl]phenoxy]acetate is CCOC(=O)COc1ccc(C=C(C#N)C(=O)NC(C)c2ccccc2)cc1Br.
What is the InChIKey of ethyl 2-[2-bromo-4-[2-cyano-3-oxo-3-(1-phenylethylamino)prop-1-enyl]phenoxy]acetate?
The InChIKey is IIXJGPAJLSMLFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21BrN2O4/c1-3-28-21(26)14-29-20-10-9-16(12-19(20)23)11-18(13-24)22(27)25-15(2)17-7-5-4-6-8-17/h4-12,15H,3,14H2,1-2H3,(H,25,27).
What are the key properties of ethyl 2-[2-bromo-4-[2-cyano-3-oxo-3-(1-phenylethylamino)prop-1-enyl]phenoxy]acetate?
ethyl 2-[2-bromo-4-[2-cyano-3-oxo-3-(1-phenylethylamino)prop-1-enyl]phenoxy]acetate has a molecular weight of 457.32 g/mol, XLogP of 4.18, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-bromo-4-[2-cyano-3-oxo-3-(1-phenylethylamino)prop-1-enyl]phenoxy]acetate is sourced from PubChem (CID 3148485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).