(Z)-3-(2-bromo-5-ethoxy-4-prop-2-enoxyphenyl)-2-cyano-N-[(1S)-1-phenylethyl]prop-2-enamide

C23H23BrN2O3 — CID 126257552

IUPAC(Z)-3-(2-bromo-5-ethoxy-4-prop-2-enoxyphenyl)-2-cyano-N-[(1S)-1-phenylethyl]prop-2-enamide
SMILESC=CCOc1cc(Br)c(/C=C(/C#N)C(=O)N[C@@H](C)c2ccccc2)cc1OCC
InChIInChI=1S/C23H23BrN2O3/c1-4-11-29-22-14-20(24)18(13-21(22)28-5-2)12-19(15-25)23(27)26-16(3)17-9-7-6-8-10-17/h4,6-10,12-14,16H,1,5,11H2,2-3H3,(H,26,27)/b19-12-/t16-/m0/s1
InChIKeyPUBKDYHSYZVPIW-JJBLJPBOSA-N
MW455.35 g/mol
LogP5.20
Rot. Bonds9

About (Z)-3-(2-bromo-5-ethoxy-4-prop-2-enoxyphenyl)-2-cyano-N-[(1S)-1-phenylethyl]prop-2-enamide

(Z)-3-(2-bromo-5-ethoxy-4-prop-2-enoxyphenyl)-2-cyano-N-[(1S)-1-phenylethyl]prop-2-enamide (PubChem CID 126257552) has the molecular formula C23H23BrN2O3 and a molecular weight of 455.35 g/mol. Its IUPAC name is (Z)-3-(2-bromo-5-ethoxy-4-prop-2-enoxyphenyl)-2-cyano-N-[(1S)-1-phenylethyl]prop-2-enamide.

Molecular Properties

Compound Name(Z)-3-(2-bromo-5-ethoxy-4-prop-2-enoxyphenyl)-2-cyano-N-[(1S)-1-phenylethyl]prop-2-enamide
PubChem CID126257552
Molecular FormulaC23H23BrN2O3
Molecular Weight455.35 g/mol
Exact Mass454.09
IUPAC Name(Z)-3-(2-bromo-5-ethoxy-4-prop-2-enoxyphenyl)-2-cyano-N-[(1S)-1-phenylethyl]prop-2-enamide
SMILESC=CCOc1cc(Br)c(/C=C(/C#N)C(=O)N[C@@H](C)c2ccccc2)cc1OCC
InChIInChI=1S/C23H23BrN2O3/c1-4-11-29-22-14-20(24)18(13-21(22)28-5-2)12-19(15-25)23(27)26-16(3)17-9-7-6-8-10-17/h4,6-10,12-14,16H,1,5,11H2,2-3H3,(H,26,27)/b19-12-/t16-/m0/s1
InChIKeyPUBKDYHSYZVPIW-JJBLJPBOSA-N
XLogP5.20
TPSA71.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.35
LogP ≤ 55.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (Z)-3-(2-bromo-5-ethoxy-4-prop-2-enoxyphenyl)-2-cyano-N-[(1S)-1-phenylethyl]prop-2-enamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(Z)-3-(2-bromo-5-ethoxy-4-prop-2-ynoxyphenyl)-2-cyano-N-[(1R)-1-phenylethyl]prop-2-enamide
CID 126244990
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-[2-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]-2-cyano-N-[(1S)-1-phenylethyl]prop-2-enamide
CID 126245342
2-[5-bromo-4-[(Z)-2-cyano-3-oxo-3-[[(1R)-1-phenylethyl]amino]prop-1-enyl]-2-methoxyphenoxy]acetic acid
CID 126248283
methyl 2-[5-bromo-4-[(Z)-2-cyano-3-oxo-3-[[(1S)-1-phenylethyl]amino]prop-1-enyl]-2-methoxyphenoxy]acetate
CID 126240983
(Z)-3-(3-bromo-4-ethoxyphenyl)-2-cyano-N-[(1R)-1-phenylethyl]prop-2-enamide
CID 126238501
(E)-2-cyano-3-(3,5-dibromo-4-prop-2-enoxyphenyl)-N-[(1R)-1-phenylethyl]prop-2-enamide
CID 31057164
(Z)-3-(2-chloro-4-ethoxy-5-methoxyphenyl)-2-cyano-N-[(1R)-1-phenylethyl]prop-2-enamide
CID 126242737
(Z)-3-(2-chloro-5-ethoxy-4-methoxyphenyl)-2-cyano-N-[(1S)-1-phenylethyl]prop-2-enamide
CID 126226860
(Z)-3-[3-bromo-4-[(2S)-butan-2-yl]oxy-5-ethoxyphenyl]-2-cyano-N-[(1S)-1-phenylethyl]prop-2-enamide
CID 126243195
(Z)-3-[3-bromo-4-[(2R)-butan-2-yl]oxy-5-ethoxyphenyl]-2-cyano-N-[(1S)-1-phenylethyl]prop-2-enamide
CID 126243193
(Z)-3-(2-bromo-5-ethoxy-4-prop-2-enoxyphenyl)-2-cyano-N-cyclopentylprop-2-enamide
CID 126195986

Frequently Asked Questions

What is the IUPAC name of (Z)-3-(2-bromo-5-ethoxy-4-prop-2-enoxyphenyl)-2-cyano-N-[(1S)-1-phenylethyl]prop-2-enamide?
The IUPAC name of (Z)-3-(2-bromo-5-ethoxy-4-prop-2-enoxyphenyl)-2-cyano-N-[(1S)-1-phenylethyl]prop-2-enamide (CID 126257552) is (Z)-3-(2-bromo-5-ethoxy-4-prop-2-enoxyphenyl)-2-cyano-N-[(1S)-1-phenylethyl]prop-2-enamide.
What is the SMILES notation for (Z)-3-(2-bromo-5-ethoxy-4-prop-2-enoxyphenyl)-2-cyano-N-[(1S)-1-phenylethyl]prop-2-enamide?
The canonical SMILES for (Z)-3-(2-bromo-5-ethoxy-4-prop-2-enoxyphenyl)-2-cyano-N-[(1S)-1-phenylethyl]prop-2-enamide is C=CCOc1cc(Br)c(/C=C(/C#N)C(=O)N[C@@H](C)c2ccccc2)cc1OCC.
What is the InChIKey of (Z)-3-(2-bromo-5-ethoxy-4-prop-2-enoxyphenyl)-2-cyano-N-[(1S)-1-phenylethyl]prop-2-enamide?
The InChIKey is PUBKDYHSYZVPIW-JJBLJPBOSA-N. The full InChI is InChI=1S/C23H23BrN2O3/c1-4-11-29-22-14-20(24)18(13-21(22)28-5-2)12-19(15-25)23(27)26-16(3)17-9-7-6-8-10-17/h4,6-10,12-14,16H,1,5,11H2,2-3H3,(H,26,27)/b19-12-/t16-/m0/s1.
What are the key properties of (Z)-3-(2-bromo-5-ethoxy-4-prop-2-enoxyphenyl)-2-cyano-N-[(1S)-1-phenylethyl]prop-2-enamide?
(Z)-3-(2-bromo-5-ethoxy-4-prop-2-enoxyphenyl)-2-cyano-N-[(1S)-1-phenylethyl]prop-2-enamide has a molecular weight of 455.35 g/mol, XLogP of 5.20, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-(2-bromo-5-ethoxy-4-prop-2-enoxyphenyl)-2-cyano-N-[(1S)-1-phenylethyl]prop-2-enamide is sourced from PubChem (CID 126257552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).