(Z)-3-(5-bromo-3-ethoxy-2-hydroxyphenyl)-2-cyano-N-(3-phenylpropyl)prop-2-enamide

C21H21BrN2O3 — CID 126236232

IUPAC(Z)-3-(5-bromo-3-ethoxy-2-hydroxyphenyl)-2-cyano-N-(3-phenylpropyl)prop-2-enamide
SMILESCCOc1cc(Br)cc(/C=C(/C#N)C(=O)NCCCc2ccccc2)c1O
InChIInChI=1S/C21H21BrN2O3/c1-2-27-19-13-18(22)12-16(20(19)25)11-17(14-23)21(26)24-10-6-9-15-7-4-3-5-8-15/h3-5,7-8,11-13,25H,2,6,9-10H2,1H3,(H,24,26)/b17-11-
InChIKeyWOBWBRMZZUVRMO-BOPFTXTBSA-N
MW429.31 g/mol
LogP4.21
Rot. Bonds8

About (Z)-3-(5-bromo-3-ethoxy-2-hydroxyphenyl)-2-cyano-N-(3-phenylpropyl)prop-2-enamide

(Z)-3-(5-bromo-3-ethoxy-2-hydroxyphenyl)-2-cyano-N-(3-phenylpropyl)prop-2-enamide (PubChem CID 126236232) has the molecular formula C21H21BrN2O3 and a molecular weight of 429.31 g/mol. Its IUPAC name is (Z)-3-(5-bromo-3-ethoxy-2-hydroxyphenyl)-2-cyano-N-(3-phenylpropyl)prop-2-enamide.

Molecular Properties

Compound Name(Z)-3-(5-bromo-3-ethoxy-2-hydroxyphenyl)-2-cyano-N-(3-phenylpropyl)prop-2-enamide
PubChem CID126236232
Molecular FormulaC21H21BrN2O3
Molecular Weight429.31 g/mol
Exact Mass428.07
IUPAC Name(Z)-3-(5-bromo-3-ethoxy-2-hydroxyphenyl)-2-cyano-N-(3-phenylpropyl)prop-2-enamide
SMILESCCOc1cc(Br)cc(/C=C(/C#N)C(=O)NCCCc2ccccc2)c1O
InChIInChI=1S/C21H21BrN2O3/c1-2-27-19-13-18(22)12-16(20(19)25)11-17(14-23)21(26)24-10-6-9-15-7-4-3-5-8-15/h3-5,7-8,11-13,25H,2,6,9-10H2,1H3,(H,24,26)/b17-11-
InChIKeyWOBWBRMZZUVRMO-BOPFTXTBSA-N
XLogP4.21
TPSA82.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.31
LogP ≤ 54.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(Z)-2-cyano-3-(3-ethoxy-2-hydroxy-5-nitrophenyl)-N-(3-phenylpropyl)prop-2-enamide
CID 126261383
(Z)-3-(2-bromo-5-ethoxy-4-methoxyphenyl)-2-cyano-N-(3-phenylpropyl)prop-2-enamide
CID 126238354
(Z)-3-[2-bromo-4-[(2-cyanophenyl)methoxy]-5-ethoxyphenyl]-2-cyano-N-(3-phenylpropyl)prop-2-enamide
CID 126252197
2-[4-bromo-2-[(Z)-2-cyano-3-oxo-3-(3-phenylpropylamino)prop-1-enyl]phenoxy]acetic acid
CID 126258330
(Z)-2-cyano-3-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)-N-(3-phenylpropyl)prop-2-enamide
CID 126250926
(Z)-3-(3-bromo-5-chloro-2-hydroxyphenyl)-2-cyano-N-(3-phenylpropyl)prop-2-enamide
CID 126238297
(Z)-3-(5-bromo-2-phenylmethoxyphenyl)-N-butyl-2-cyanoprop-2-enamide
CID 19183825
(Z)-2-cyano-3-(2-ethoxynaphthalen-1-yl)-N-(3-phenylpropyl)prop-2-enamide
CID 126253375
(Z)-3-(3-bromo-5-ethoxy-4-prop-2-ynoxyphenyl)-2-cyano-N-(3-phenylpropyl)prop-2-enamide
CID 126237573
(Z)-2-cyano-3-(2-methoxyphenyl)-N-(3-phenylpropyl)prop-2-enamide
CID 126244030
(Z)-3-[4-[(2R)-butan-2-yl]oxy-3-chloro-5-ethoxyphenyl]-2-cyano-N-(3-phenylpropyl)prop-2-enamide
CID 126226825
(Z)-3-[2-bromo-5-ethoxy-4-[2-(4-fluoroanilino)-2-oxoethoxy]phenyl]-2-cyano-N-(3-phenylpropyl)prop-2-enamide
CID 126249491

Frequently Asked Questions

What is the IUPAC name of (Z)-3-(5-bromo-3-ethoxy-2-hydroxyphenyl)-2-cyano-N-(3-phenylpropyl)prop-2-enamide?
The IUPAC name of (Z)-3-(5-bromo-3-ethoxy-2-hydroxyphenyl)-2-cyano-N-(3-phenylpropyl)prop-2-enamide (CID 126236232) is (Z)-3-(5-bromo-3-ethoxy-2-hydroxyphenyl)-2-cyano-N-(3-phenylpropyl)prop-2-enamide.
What is the SMILES notation for (Z)-3-(5-bromo-3-ethoxy-2-hydroxyphenyl)-2-cyano-N-(3-phenylpropyl)prop-2-enamide?
The canonical SMILES for (Z)-3-(5-bromo-3-ethoxy-2-hydroxyphenyl)-2-cyano-N-(3-phenylpropyl)prop-2-enamide is CCOc1cc(Br)cc(/C=C(/C#N)C(=O)NCCCc2ccccc2)c1O.
What is the InChIKey of (Z)-3-(5-bromo-3-ethoxy-2-hydroxyphenyl)-2-cyano-N-(3-phenylpropyl)prop-2-enamide?
The InChIKey is WOBWBRMZZUVRMO-BOPFTXTBSA-N. The full InChI is InChI=1S/C21H21BrN2O3/c1-2-27-19-13-18(22)12-16(20(19)25)11-17(14-23)21(26)24-10-6-9-15-7-4-3-5-8-15/h3-5,7-8,11-13,25H,2,6,9-10H2,1H3,(H,24,26)/b17-11-.
What are the key properties of (Z)-3-(5-bromo-3-ethoxy-2-hydroxyphenyl)-2-cyano-N-(3-phenylpropyl)prop-2-enamide?
(Z)-3-(5-bromo-3-ethoxy-2-hydroxyphenyl)-2-cyano-N-(3-phenylpropyl)prop-2-enamide has a molecular weight of 429.31 g/mol, XLogP of 4.21, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-(5-bromo-3-ethoxy-2-hydroxyphenyl)-2-cyano-N-(3-phenylpropyl)prop-2-enamide is sourced from PubChem (CID 126236232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).