(E)-3-(4-cyanophenyl)-N-[4-[(E)-2-(3,5-dimethoxyphenyl)ethenyl]phenyl]prop-2-enamide

C26H22N2O3 — CID 134131212

IUPAC(E)-3-(4-cyanophenyl)-N-[4-[(E)-2-(3,5-dimethoxyphenyl)ethenyl]phenyl]prop-2-enamide
SMILESCOc1cc(/C=C/c2ccc(NC(=O)/C=C/c3ccc(C#N)cc3)cc2)cc(OC)c1
InChIInChI=1S/C26H22N2O3/c1-30-24-15-22(16-25(17-24)31-2)8-5-20-9-12-23(13-10-20)28-26(29)14-11-19-3-6-21(18-27)7-4-19/h3-17H,1-2H3,(H,28,29)/b8-5+,14-11+
InChIKeyHBTAPVCUOOGDKQ-HLSRHWEPSA-N
MW410.47 g/mol
LogP5.40
Rot. Bonds7

About (E)-3-(4-cyanophenyl)-N-[4-[(E)-2-(3,5-dimethoxyphenyl)ethenyl]phenyl]prop-2-enamide

(E)-3-(4-cyanophenyl)-N-[4-[(E)-2-(3,5-dimethoxyphenyl)ethenyl]phenyl]prop-2-enamide (PubChem CID 134131212) has the molecular formula C26H22N2O3 and a molecular weight of 410.47 g/mol. Its IUPAC name is (E)-3-(4-cyanophenyl)-N-[4-[(E)-2-(3,5-dimethoxyphenyl)ethenyl]phenyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(4-cyanophenyl)-N-[4-[(E)-2-(3,5-dimethoxyphenyl)ethenyl]phenyl]prop-2-enamide
PubChem CID134131212
Molecular FormulaC26H22N2O3
Molecular Weight410.47 g/mol
Exact Mass410.16
IUPAC Name(E)-3-(4-cyanophenyl)-N-[4-[(E)-2-(3,5-dimethoxyphenyl)ethenyl]phenyl]prop-2-enamide
SMILESCOc1cc(/C=C/c2ccc(NC(=O)/C=C/c3ccc(C#N)cc3)cc2)cc(OC)c1
InChIInChI=1S/C26H22N2O3/c1-30-24-15-22(16-25(17-24)31-2)8-5-20-9-12-23(13-10-20)28-26(29)14-11-19-3-6-21(18-27)7-4-19/h3-17H,1-2H3,(H,28,29)/b8-5+,14-11+
InChIKeyHBTAPVCUOOGDKQ-HLSRHWEPSA-N
XLogP5.40
TPSA71.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.47
LogP ≤ 55.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-(4-cyanophenyl)-N-(3,5-dimethoxyphenyl)prop-2-enamide
CID 9096818
(E)-N-(4-cyanophenyl)-3-(4-methylphenyl)prop-2-enamide
CID 917674
[(2S)-1-(4-cyanoanilino)-1-oxopropan-2-yl] (E)-3-(3,5-dimethoxyphenyl)prop-2-enoate
CID 8665263
methyl 4-[[(E)-3-(3,5-dimethoxyphenyl)prop-2-enoyl]amino]benzoate
CID 26274205
N-(4-cyanophenyl)-3-(2,4-dimethoxyphenyl)prop-2-enamide
CID 3516334
(E)-3-(3,5-dimethoxyphenyl)-N-[4-[(2-methoxyacetyl)amino]phenyl]prop-2-enamide
CID 46568433
(E)-3-(3,4,5-trimethoxyphenyl)-N-[4-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl]prop-2-enamide
CID 135359711
(E)-N-(3,5-dimethoxyphenyl)-3-phenylprop-2-enamide
CID 874970
(E)-3-(4-cyanophenyl)-N-[4-[methyl(propan-2-yl)sulfamoyl]phenyl]prop-2-enamide
CID 26746912
(E)-N-(3-acetamidophenyl)-3-(3,5-dimethoxyphenyl)prop-2-enamide
CID 26688768
(E)-N-[3-cyano-4-(2,2,2-trifluoroethoxy)phenyl]-3-(3,5-dimethoxyphenyl)prop-2-enamide
CID 98797706
3-(4-chlorophenyl)-N-(4-methoxyphenyl)prop-2-enamide
CID 692413

Frequently Asked Questions

What is the IUPAC name of (E)-3-(4-cyanophenyl)-N-[4-[(E)-2-(3,5-dimethoxyphenyl)ethenyl]phenyl]prop-2-enamide?
The IUPAC name of (E)-3-(4-cyanophenyl)-N-[4-[(E)-2-(3,5-dimethoxyphenyl)ethenyl]phenyl]prop-2-enamide (CID 134131212) is (E)-3-(4-cyanophenyl)-N-[4-[(E)-2-(3,5-dimethoxyphenyl)ethenyl]phenyl]prop-2-enamide.
What is the SMILES notation for (E)-3-(4-cyanophenyl)-N-[4-[(E)-2-(3,5-dimethoxyphenyl)ethenyl]phenyl]prop-2-enamide?
The canonical SMILES for (E)-3-(4-cyanophenyl)-N-[4-[(E)-2-(3,5-dimethoxyphenyl)ethenyl]phenyl]prop-2-enamide is COc1cc(/C=C/c2ccc(NC(=O)/C=C/c3ccc(C#N)cc3)cc2)cc(OC)c1.
What is the InChIKey of (E)-3-(4-cyanophenyl)-N-[4-[(E)-2-(3,5-dimethoxyphenyl)ethenyl]phenyl]prop-2-enamide?
The InChIKey is HBTAPVCUOOGDKQ-HLSRHWEPSA-N. The full InChI is InChI=1S/C26H22N2O3/c1-30-24-15-22(16-25(17-24)31-2)8-5-20-9-12-23(13-10-20)28-26(29)14-11-19-3-6-21(18-27)7-4-19/h3-17H,1-2H3,(H,28,29)/b8-5+,14-11+.
What are the key properties of (E)-3-(4-cyanophenyl)-N-[4-[(E)-2-(3,5-dimethoxyphenyl)ethenyl]phenyl]prop-2-enamide?
(E)-3-(4-cyanophenyl)-N-[4-[(E)-2-(3,5-dimethoxyphenyl)ethenyl]phenyl]prop-2-enamide has a molecular weight of 410.47 g/mol, XLogP of 5.40, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(4-cyanophenyl)-N-[4-[(E)-2-(3,5-dimethoxyphenyl)ethenyl]phenyl]prop-2-enamide is sourced from PubChem (CID 134131212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).