(Z)-2-cyano-3-(3-ethoxy-5-prop-2-enyl-4-prop-2-ynoxyphenyl)-N-(3-phenylpropyl)prop-2-enamide

C27H28N2O3 — CID 126239899

IUPAC(Z)-2-cyano-3-(3-ethoxy-5-prop-2-enyl-4-prop-2-ynoxyphenyl)-N-(3-phenylpropyl)prop-2-enamide
SMILESC#CCOc1c(CC=C)cc(/C=C(/C#N)C(=O)NCCCc2ccccc2)cc1OCC
InChIInChI=1S/C27H28N2O3/c1-4-11-23-17-22(19-25(31-6-3)26(23)32-16-5-2)18-24(20-28)27(30)29-15-10-14-21-12-8-7-9-13-21/h2,4,7-9,12-13,17-19H,1,6,10-11,14-16H2,3H3,(H,29,30)/b24-18-
InChIKeyHMEBYPKWDKTKKF-MOHJPFBDSA-N
MW428.53 g/mol
LogP4.48
Rot. Bonds12

About (Z)-2-cyano-3-(3-ethoxy-5-prop-2-enyl-4-prop-2-ynoxyphenyl)-N-(3-phenylpropyl)prop-2-enamide

(Z)-2-cyano-3-(3-ethoxy-5-prop-2-enyl-4-prop-2-ynoxyphenyl)-N-(3-phenylpropyl)prop-2-enamide (PubChem CID 126239899) has the molecular formula C27H28N2O3 and a molecular weight of 428.53 g/mol. Its IUPAC name is (Z)-2-cyano-3-(3-ethoxy-5-prop-2-enyl-4-prop-2-ynoxyphenyl)-N-(3-phenylpropyl)prop-2-enamide.

Molecular Properties

Compound Name(Z)-2-cyano-3-(3-ethoxy-5-prop-2-enyl-4-prop-2-ynoxyphenyl)-N-(3-phenylpropyl)prop-2-enamide
PubChem CID126239899
Molecular FormulaC27H28N2O3
Molecular Weight428.53 g/mol
Exact Mass428.21
IUPAC Name(Z)-2-cyano-3-(3-ethoxy-5-prop-2-enyl-4-prop-2-ynoxyphenyl)-N-(3-phenylpropyl)prop-2-enamide
SMILESC#CCOc1c(CC=C)cc(/C=C(/C#N)C(=O)NCCCc2ccccc2)cc1OCC
InChIInChI=1S/C27H28N2O3/c1-4-11-23-17-22(19-25(31-6-3)26(23)32-16-5-2)18-24(20-28)27(30)29-15-10-14-21-12-8-7-9-13-21/h2,4,7-9,12-13,17-19H,1,6,10-11,14-16H2,3H3,(H,29,30)/b24-18-
InChIKeyHMEBYPKWDKTKKF-MOHJPFBDSA-N
XLogP4.48
TPSA71.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.53
LogP ≤ 54.48
H-Bond Donors ≤ 51
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': 'isolated_alkene', '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-(3-bromo-5-ethoxy-4-prop-2-ynoxyphenyl)-2-cyano-N-(3-phenylpropyl)prop-2-enamide
CID 126237573
2-cyano-3-(3-ethoxy-4-hydroxy-5-prop-2-enylphenyl)-N-(2-phenylethyl)prop-2-enamide
CID 3943808
(E)-N-benzyl-2-cyano-3-(3-ethoxy-4-prop-2-enoxy-5-prop-2-enylphenyl)prop-2-enamide
CID 126073157
(Z)-3-(3-chloro-5-methoxy-4-prop-2-ynoxyphenyl)-2-cyano-N-(3-phenylpropyl)prop-2-enamide
CID 126239284
(E)-N-benzyl-2-cyano-3-(3-ethoxy-5-prop-2-enyl-4-propoxyphenyl)prop-2-enamide
CID 126081695
(E)-2-cyano-3-(3-ethoxy-5-prop-2-enyl-4-prop-2-ynoxyphenyl)-N-(4-hydroxyphenyl)prop-2-enamide
CID 126069808
(E)-N-(3-chlorophenyl)-2-cyano-3-(3-ethoxy-5-prop-2-enyl-4-prop-2-ynoxyphenyl)prop-2-enamide
CID 126071471
N-(3-chloro-4-methylphenyl)-2-cyano-3-(3-ethoxy-5-prop-2-enyl-4-prop-2-ynoxyphenyl)prop-2-enamide
CID 4207805
(Z)-3-[4-[(2R)-butan-2-yl]oxy-3-chloro-5-ethoxyphenyl]-2-cyano-N-(3-phenylpropyl)prop-2-enamide
CID 126226825
(Z)-2-cyano-3-(3-iodo-4-prop-2-ynoxyphenyl)-N-(3-phenylpropyl)prop-2-enamide
CID 126246328
(Z)-3-[3-chloro-5-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]-2-cyano-N-(3-phenylpropyl)prop-2-enamide
CID 126235969
(Z)-2-cyano-3-[3-ethoxy-4-[(4-fluorophenyl)methoxy]-5-iodophenyl]-N-(3-phenylpropyl)prop-2-enamide
CID 126249695

Frequently Asked Questions

What is the IUPAC name of (Z)-2-cyano-3-(3-ethoxy-5-prop-2-enyl-4-prop-2-ynoxyphenyl)-N-(3-phenylpropyl)prop-2-enamide?
The IUPAC name of (Z)-2-cyano-3-(3-ethoxy-5-prop-2-enyl-4-prop-2-ynoxyphenyl)-N-(3-phenylpropyl)prop-2-enamide (CID 126239899) is (Z)-2-cyano-3-(3-ethoxy-5-prop-2-enyl-4-prop-2-ynoxyphenyl)-N-(3-phenylpropyl)prop-2-enamide.
What is the SMILES notation for (Z)-2-cyano-3-(3-ethoxy-5-prop-2-enyl-4-prop-2-ynoxyphenyl)-N-(3-phenylpropyl)prop-2-enamide?
The canonical SMILES for (Z)-2-cyano-3-(3-ethoxy-5-prop-2-enyl-4-prop-2-ynoxyphenyl)-N-(3-phenylpropyl)prop-2-enamide is C#CCOc1c(CC=C)cc(/C=C(/C#N)C(=O)NCCCc2ccccc2)cc1OCC.
What is the InChIKey of (Z)-2-cyano-3-(3-ethoxy-5-prop-2-enyl-4-prop-2-ynoxyphenyl)-N-(3-phenylpropyl)prop-2-enamide?
The InChIKey is HMEBYPKWDKTKKF-MOHJPFBDSA-N. The full InChI is InChI=1S/C27H28N2O3/c1-4-11-23-17-22(19-25(31-6-3)26(23)32-16-5-2)18-24(20-28)27(30)29-15-10-14-21-12-8-7-9-13-21/h2,4,7-9,12-13,17-19H,1,6,10-11,14-16H2,3H3,(H,29,30)/b24-18-.
What are the key properties of (Z)-2-cyano-3-(3-ethoxy-5-prop-2-enyl-4-prop-2-ynoxyphenyl)-N-(3-phenylpropyl)prop-2-enamide?
(Z)-2-cyano-3-(3-ethoxy-5-prop-2-enyl-4-prop-2-ynoxyphenyl)-N-(3-phenylpropyl)prop-2-enamide has a molecular weight of 428.53 g/mol, XLogP of 4.48, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-cyano-3-(3-ethoxy-5-prop-2-enyl-4-prop-2-ynoxyphenyl)-N-(3-phenylpropyl)prop-2-enamide is sourced from PubChem (CID 126239899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).