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

C21H16Br2N2O2 — CID 126261236

IUPAC(Z)-2-cyano-3-(3,5-dibromo-4-prop-2-ynoxyphenyl)-N-[(1R)-1-phenylethyl]prop-2-enamide
SMILESC#CCOc1c(Br)cc(/C=C(/C#N)C(=O)N[C@H](C)c2ccccc2)cc1Br
InChIInChI=1S/C21H16Br2N2O2/c1-3-9-27-20-18(22)11-15(12-19(20)23)10-17(13-24)21(26)25-14(2)16-7-5-4-6-8-16/h1,4-8,10-12,14H,9H2,2H3,(H,25,26)/b17-10-/t14-/m1/s1
InChIKeyXRLCUOYREPMOQW-AYCSXLNKSA-N
MW488.18 g/mol
LogP5.01
Rot. Bonds6

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

(Z)-2-cyano-3-(3,5-dibromo-4-prop-2-ynoxyphenyl)-N-[(1R)-1-phenylethyl]prop-2-enamide (PubChem CID 126261236) has the molecular formula C21H16Br2N2O2 and a molecular weight of 488.18 g/mol. Its IUPAC name is (Z)-2-cyano-3-(3,5-dibromo-4-prop-2-ynoxyphenyl)-N-[(1R)-1-phenylethyl]prop-2-enamide.

Molecular Properties

Compound Name(Z)-2-cyano-3-(3,5-dibromo-4-prop-2-ynoxyphenyl)-N-[(1R)-1-phenylethyl]prop-2-enamide
PubChem CID126261236
Molecular FormulaC21H16Br2N2O2
Molecular Weight488.18 g/mol
Exact Mass485.96
IUPAC Name(Z)-2-cyano-3-(3,5-dibromo-4-prop-2-ynoxyphenyl)-N-[(1R)-1-phenylethyl]prop-2-enamide
SMILESC#CCOc1c(Br)cc(/C=C(/C#N)C(=O)N[C@H](C)c2ccccc2)cc1Br
InChIInChI=1S/C21H16Br2N2O2/c1-3-9-27-20-18(22)11-15(12-19(20)23)10-17(13-24)21(26)25-14(2)16-7-5-4-6-8-16/h1,4-8,10-12,14H,9H2,2H3,(H,25,26)/b17-10-/t14-/m1/s1
InChIKeyXRLCUOYREPMOQW-AYCSXLNKSA-N
XLogP5.01
TPSA62.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.18
LogP ≤ 55.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

(E)-2-cyano-3-(3,5-dibromo-4-prop-2-enoxyphenyl)-N-[(1R)-1-phenylethyl]prop-2-enamide
CID 31057164
2-[2-bromo-6-chloro-4-[(Z)-2-cyano-3-oxo-3-[[(1S)-1-phenylethyl]amino]prop-1-enyl]phenoxy]acetic acid
CID 126247957
(Z)-3-(3-bromo-5-chloro-4-methoxyphenyl)-2-cyano-N-[(1R)-1-phenylethyl]prop-2-enamide
CID 126242609
(Z)-2-cyano-3-(3-ethoxy-5-iodo-4-prop-2-ynoxyphenyl)-N-[(1S)-1-phenylethyl]prop-2-enamide
CID 126261474
(Z)-3-(3-bromo-4-ethoxy-5-methoxyphenyl)-2-cyano-N-[(1R)-1-phenylethyl]prop-2-enamide
CID 99881486
(Z)-3-[3-bromo-4-[(2R)-butan-2-yl]oxy-5-ethoxyphenyl]-2-cyano-N-[(1S)-1-phenylethyl]prop-2-enamide
CID 126243193
(Z)-2-cyano-3-[3,5-dibromo-4-[(3,4-dichlorophenyl)methoxy]phenyl]-N-[(1R)-1-phenylethyl]prop-2-enamide
CID 126256292
(Z)-3-[3-bromo-4-[(2S)-butan-2-yl]oxy-5-ethoxyphenyl]-2-cyano-N-[(1S)-1-phenylethyl]prop-2-enamide
CID 126243195
(Z)-2-cyano-3-(3-methoxy-4-prop-2-ynoxyphenyl)-N-[(1S)-1-phenylethyl]prop-2-enamide
CID 126237890
(Z)-3-(2-bromo-5-ethoxy-4-prop-2-ynoxyphenyl)-2-cyano-N-[(1R)-1-phenylethyl]prop-2-enamide
CID 126244990
(Z)-3-[3-bromo-5-chloro-4-[(3,4-dichlorophenyl)methoxy]phenyl]-2-cyano-N-[(1R)-1-phenylethyl]prop-2-enamide
CID 126233782
(Z)-2-cyano-3-[3,5-dibromo-4-[(3-nitrophenyl)methoxy]phenyl]-N-[(1R)-1-phenylethyl]prop-2-enamide
CID 126236686

Frequently Asked Questions

What is the IUPAC name of (Z)-2-cyano-3-(3,5-dibromo-4-prop-2-ynoxyphenyl)-N-[(1R)-1-phenylethyl]prop-2-enamide?
The IUPAC name of (Z)-2-cyano-3-(3,5-dibromo-4-prop-2-ynoxyphenyl)-N-[(1R)-1-phenylethyl]prop-2-enamide (CID 126261236) is (Z)-2-cyano-3-(3,5-dibromo-4-prop-2-ynoxyphenyl)-N-[(1R)-1-phenylethyl]prop-2-enamide.
What is the SMILES notation for (Z)-2-cyano-3-(3,5-dibromo-4-prop-2-ynoxyphenyl)-N-[(1R)-1-phenylethyl]prop-2-enamide?
The canonical SMILES for (Z)-2-cyano-3-(3,5-dibromo-4-prop-2-ynoxyphenyl)-N-[(1R)-1-phenylethyl]prop-2-enamide is C#CCOc1c(Br)cc(/C=C(/C#N)C(=O)N[C@H](C)c2ccccc2)cc1Br.
What is the InChIKey of (Z)-2-cyano-3-(3,5-dibromo-4-prop-2-ynoxyphenyl)-N-[(1R)-1-phenylethyl]prop-2-enamide?
The InChIKey is XRLCUOYREPMOQW-AYCSXLNKSA-N. The full InChI is InChI=1S/C21H16Br2N2O2/c1-3-9-27-20-18(22)11-15(12-19(20)23)10-17(13-24)21(26)25-14(2)16-7-5-4-6-8-16/h1,4-8,10-12,14H,9H2,2H3,(H,25,26)/b17-10-/t14-/m1/s1.
What are the key properties of (Z)-2-cyano-3-(3,5-dibromo-4-prop-2-ynoxyphenyl)-N-[(1R)-1-phenylethyl]prop-2-enamide?
(Z)-2-cyano-3-(3,5-dibromo-4-prop-2-ynoxyphenyl)-N-[(1R)-1-phenylethyl]prop-2-enamide has a molecular weight of 488.18 g/mol, XLogP of 5.01, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-cyano-3-(3,5-dibromo-4-prop-2-ynoxyphenyl)-N-[(1R)-1-phenylethyl]prop-2-enamide is sourced from PubChem (CID 126261236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).