2-cyano-3-(3-ethoxy-4-hydroxy-5-prop-2-enylphenyl)-N-(2-phenylethyl)prop-2-enamide

C23H24N2O3 — CID 3943808

IUPAC2-cyano-3-(3-ethoxy-4-hydroxy-5-prop-2-enylphenyl)-N-(2-phenylethyl)prop-2-enamide
SMILESC=CCc1cc(C=C(C#N)C(=O)NCCc2ccccc2)cc(OCC)c1O
InChIInChI=1S/C23H24N2O3/c1-3-8-19-13-18(15-21(22(19)26)28-4-2)14-20(16-24)23(27)25-12-11-17-9-6-5-7-10-17/h3,5-7,9-10,13-15,26H,1,4,8,11-12H2,2H3,(H,25,27)
InChIKeyQKBTYLJCKFHWDW-UHFFFAOYSA-N
MW376.46 g/mol
LogP3.79
Rot. Bonds9

About 2-cyano-3-(3-ethoxy-4-hydroxy-5-prop-2-enylphenyl)-N-(2-phenylethyl)prop-2-enamide

2-cyano-3-(3-ethoxy-4-hydroxy-5-prop-2-enylphenyl)-N-(2-phenylethyl)prop-2-enamide (PubChem CID 3943808) has the molecular formula C23H24N2O3 and a molecular weight of 376.46 g/mol. Its IUPAC name is 2-cyano-3-(3-ethoxy-4-hydroxy-5-prop-2-enylphenyl)-N-(2-phenylethyl)prop-2-enamide.

Molecular Properties

Compound Name2-cyano-3-(3-ethoxy-4-hydroxy-5-prop-2-enylphenyl)-N-(2-phenylethyl)prop-2-enamide
PubChem CID3943808
Molecular FormulaC23H24N2O3
Molecular Weight376.46 g/mol
Exact Mass376.18
IUPAC Name2-cyano-3-(3-ethoxy-4-hydroxy-5-prop-2-enylphenyl)-N-(2-phenylethyl)prop-2-enamide
SMILESC=CCc1cc(C=C(C#N)C(=O)NCCc2ccccc2)cc(OCC)c1O
InChIInChI=1S/C23H24N2O3/c1-3-8-19-13-18(15-21(22(19)26)28-4-2)14-20(16-24)23(27)25-12-11-17-9-6-5-7-10-17/h3,5-7,9-10,13-15,26H,1,4,8,11-12H2,2H3,(H,25,27)
InChIKeyQKBTYLJCKFHWDW-UHFFFAOYSA-N
XLogP3.79
TPSA82.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.46
LogP ≤ 53.79
H-Bond Donors ≤ 52
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'}

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Related Compounds

(Z)-2-cyano-3-(3-ethoxy-5-prop-2-enyl-4-prop-2-ynoxyphenyl)-N-(3-phenylpropyl)prop-2-enamide
CID 126239899
(E)-N-benzyl-2-cyano-3-(3-ethoxy-4-prop-2-enoxy-5-prop-2-enylphenyl)prop-2-enamide
CID 126073157
(E)-2-cyano-3-(3-ethoxy-4-hydroxy-5-prop-2-enylphenyl)-N-(4-ethylphenyl)prop-2-enamide
CID 21234562
(E)-N-benzyl-2-cyano-3-(3-ethoxy-5-prop-2-enyl-4-propoxyphenyl)prop-2-enamide
CID 126081695
2-cyano-3-(3-ethoxy-4-propoxyphenyl)-N-(2-phenylethyl)prop-2-enamide
CID 5224430
(Z)-2-cyano-N-[2-(3,4-diethoxyphenyl)ethyl]-3-phenylprop-2-enamide
CID 2382177
(E)-2-cyano-3-(4-hydroxy-3-methoxy-5-prop-2-enylphenyl)-N-(3-methoxypropyl)prop-2-enamide
CID 124669994
(Z)-2-cyano-3-(3,4-dimethoxyphenyl)-N-(2-phenylethyl)prop-2-enamide
CID 19183882
(Z)-3-(5-bromo-3-ethoxy-2-hydroxyphenyl)-2-cyano-N-(3-phenylpropyl)prop-2-enamide
CID 126236232
(Z)-2-cyano-3-[3-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]-N-(3-phenylpropyl)prop-2-enamide
CID 126257026
(E)-3-[4-[(3-chlorophenyl)methoxy]-3-ethoxy-5-prop-2-enylphenyl]-2-cyano-N-phenylprop-2-enamide
CID 126082494
methyl 2-[4-[(Z)-2-cyano-3-oxo-3-(2-phenylethylamino)prop-1-enyl]-2,6-dimethylphenoxy]acetate
CID 60603792

Frequently Asked Questions

What is the IUPAC name of 2-cyano-3-(3-ethoxy-4-hydroxy-5-prop-2-enylphenyl)-N-(2-phenylethyl)prop-2-enamide?
The IUPAC name of 2-cyano-3-(3-ethoxy-4-hydroxy-5-prop-2-enylphenyl)-N-(2-phenylethyl)prop-2-enamide (CID 3943808) is 2-cyano-3-(3-ethoxy-4-hydroxy-5-prop-2-enylphenyl)-N-(2-phenylethyl)prop-2-enamide.
What is the SMILES notation for 2-cyano-3-(3-ethoxy-4-hydroxy-5-prop-2-enylphenyl)-N-(2-phenylethyl)prop-2-enamide?
The canonical SMILES for 2-cyano-3-(3-ethoxy-4-hydroxy-5-prop-2-enylphenyl)-N-(2-phenylethyl)prop-2-enamide is C=CCc1cc(C=C(C#N)C(=O)NCCc2ccccc2)cc(OCC)c1O.
What is the InChIKey of 2-cyano-3-(3-ethoxy-4-hydroxy-5-prop-2-enylphenyl)-N-(2-phenylethyl)prop-2-enamide?
The InChIKey is QKBTYLJCKFHWDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N2O3/c1-3-8-19-13-18(15-21(22(19)26)28-4-2)14-20(16-24)23(27)25-12-11-17-9-6-5-7-10-17/h3,5-7,9-10,13-15,26H,1,4,8,11-12H2,2H3,(H,25,27).
What are the key properties of 2-cyano-3-(3-ethoxy-4-hydroxy-5-prop-2-enylphenyl)-N-(2-phenylethyl)prop-2-enamide?
2-cyano-3-(3-ethoxy-4-hydroxy-5-prop-2-enylphenyl)-N-(2-phenylethyl)prop-2-enamide has a molecular weight of 376.46 g/mol, XLogP of 3.79, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyano-3-(3-ethoxy-4-hydroxy-5-prop-2-enylphenyl)-N-(2-phenylethyl)prop-2-enamide is sourced from PubChem (CID 3943808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).