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

C23H21BrN2O3 — CID 126244990

IUPAC(Z)-3-(2-bromo-5-ethoxy-4-prop-2-ynoxyphenyl)-2-cyano-N-[(1R)-1-phenylethyl]prop-2-enamide
SMILESC#CCOc1cc(Br)c(/C=C(/C#N)C(=O)N[C@H](C)c2ccccc2)cc1OCC
InChIInChI=1S/C23H21BrN2O3/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/h1,6-10,12-14,16H,5,11H2,2-3H3,(H,26,27)/b19-12-/t16-/m1/s1
InChIKeyMACFDKZDAWMESM-BKAYVGFPSA-N
MW453.34 g/mol
LogP4.64
Rot. Bonds8

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

(Z)-3-(2-bromo-5-ethoxy-4-prop-2-ynoxyphenyl)-2-cyano-N-[(1R)-1-phenylethyl]prop-2-enamide (PubChem CID 126244990) has the molecular formula C23H21BrN2O3 and a molecular weight of 453.34 g/mol. Its IUPAC name is (Z)-3-(2-bromo-5-ethoxy-4-prop-2-ynoxyphenyl)-2-cyano-N-[(1R)-1-phenylethyl]prop-2-enamide.

Molecular Properties

Compound Name(Z)-3-(2-bromo-5-ethoxy-4-prop-2-ynoxyphenyl)-2-cyano-N-[(1R)-1-phenylethyl]prop-2-enamide
PubChem CID126244990
Molecular FormulaC23H21BrN2O3
Molecular Weight453.34 g/mol
Exact Mass452.07
IUPAC Name(Z)-3-(2-bromo-5-ethoxy-4-prop-2-ynoxyphenyl)-2-cyano-N-[(1R)-1-phenylethyl]prop-2-enamide
SMILESC#CCOc1cc(Br)c(/C=C(/C#N)C(=O)N[C@H](C)c2ccccc2)cc1OCC
InChIInChI=1S/C23H21BrN2O3/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/h1,6-10,12-14,16H,5,11H2,2-3H3,(H,26,27)/b19-12-/t16-/m1/s1
InChIKeyMACFDKZDAWMESM-BKAYVGFPSA-N
XLogP4.64
TPSA71.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.34
LogP ≤ 54.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(Z)-3-(2-bromo-5-ethoxy-4-prop-2-enoxyphenyl)-2-cyano-N-[(1S)-1-phenylethyl]prop-2-enamide
CID 126257552
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)-2-cyano-3-(3,5-dibromo-4-prop-2-ynoxyphenyl)-N-[(1R)-1-phenylethyl]prop-2-enamide
CID 126261236
(Z)-3-(3-bromo-4-ethoxyphenyl)-2-cyano-N-[(1R)-1-phenylethyl]prop-2-enamide
CID 126238501
(Z)-2-cyano-3-(3-ethoxy-5-iodo-4-prop-2-ynoxyphenyl)-N-[(1S)-1-phenylethyl]prop-2-enamide
CID 126261474
(Z)-3-(2-chloro-5-ethoxy-4-methoxyphenyl)-2-cyano-N-[(1S)-1-phenylethyl]prop-2-enamide
CID 126226860
(Z)-3-(2-chloro-4-ethoxy-5-methoxyphenyl)-2-cyano-N-[(1R)-1-phenylethyl]prop-2-enamide
CID 126242737
(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

Frequently Asked Questions

What is the IUPAC name of (Z)-3-(2-bromo-5-ethoxy-4-prop-2-ynoxyphenyl)-2-cyano-N-[(1R)-1-phenylethyl]prop-2-enamide?
The IUPAC name of (Z)-3-(2-bromo-5-ethoxy-4-prop-2-ynoxyphenyl)-2-cyano-N-[(1R)-1-phenylethyl]prop-2-enamide (CID 126244990) is (Z)-3-(2-bromo-5-ethoxy-4-prop-2-ynoxyphenyl)-2-cyano-N-[(1R)-1-phenylethyl]prop-2-enamide.
What is the SMILES notation for (Z)-3-(2-bromo-5-ethoxy-4-prop-2-ynoxyphenyl)-2-cyano-N-[(1R)-1-phenylethyl]prop-2-enamide?
The canonical SMILES for (Z)-3-(2-bromo-5-ethoxy-4-prop-2-ynoxyphenyl)-2-cyano-N-[(1R)-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-ynoxyphenyl)-2-cyano-N-[(1R)-1-phenylethyl]prop-2-enamide?
The InChIKey is MACFDKZDAWMESM-BKAYVGFPSA-N. The full InChI is InChI=1S/C23H21BrN2O3/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/h1,6-10,12-14,16H,5,11H2,2-3H3,(H,26,27)/b19-12-/t16-/m1/s1.
What are the key properties of (Z)-3-(2-bromo-5-ethoxy-4-prop-2-ynoxyphenyl)-2-cyano-N-[(1R)-1-phenylethyl]prop-2-enamide?
(Z)-3-(2-bromo-5-ethoxy-4-prop-2-ynoxyphenyl)-2-cyano-N-[(1R)-1-phenylethyl]prop-2-enamide has a molecular weight of 453.34 g/mol, XLogP of 4.64, 8 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-ynoxyphenyl)-2-cyano-N-[(1R)-1-phenylethyl]prop-2-enamide is sourced from PubChem (CID 126244990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).