(E)-2-cyano-3-(3,4-dihydroxyphenyl)-N-[(4Z)-4-ethenylhepta-4,6-dienyl]prop-2-enamide

C19H20N2O3 — CID 122581209

IUPAC(E)-2-cyano-3-(3,4-dihydroxyphenyl)-N-[(4Z)-4-ethenylhepta-4,6-dienyl]prop-2-enamide
SMILESC=C/C=C(\C=C)CCCNC(=O)/C(C#N)=C/c1ccc(O)c(O)c1
InChIInChI=1S/C19H20N2O3/c1-3-6-14(4-2)7-5-10-21-19(24)16(13-20)11-15-8-9-17(22)18(23)12-15/h3-4,6,8-9,11-12,22-23H,1-2,5,7,10H2,(H,21,24)/b14-6+,16-11+
InChIKeyJPCVJRWXSCUASZ-MWTVRSFGSA-N
MW324.38 g/mol
LogP3.20
Rot. Bonds8

About (E)-2-cyano-3-(3,4-dihydroxyphenyl)-N-[(4Z)-4-ethenylhepta-4,6-dienyl]prop-2-enamide

(E)-2-cyano-3-(3,4-dihydroxyphenyl)-N-[(4Z)-4-ethenylhepta-4,6-dienyl]prop-2-enamide (PubChem CID 122581209) has the molecular formula C19H20N2O3 and a molecular weight of 324.38 g/mol. Its IUPAC name is (E)-2-cyano-3-(3,4-dihydroxyphenyl)-N-[(4Z)-4-ethenylhepta-4,6-dienyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-2-cyano-3-(3,4-dihydroxyphenyl)-N-[(4Z)-4-ethenylhepta-4,6-dienyl]prop-2-enamide
PubChem CID122581209
Molecular FormulaC19H20N2O3
Molecular Weight324.38 g/mol
Exact Mass324.15
IUPAC Name(E)-2-cyano-3-(3,4-dihydroxyphenyl)-N-[(4Z)-4-ethenylhepta-4,6-dienyl]prop-2-enamide
SMILESC=C/C=C(\C=C)CCCNC(=O)/C(C#N)=C/c1ccc(O)c(O)c1
InChIInChI=1S/C19H20N2O3/c1-3-6-14(4-2)7-5-10-21-19(24)16(13-20)11-15-8-9-17(22)18(23)12-15/h3-4,6,8-9,11-12,22-23H,1-2,5,7,10H2,(H,21,24)/b14-6+,16-11+
InChIKeyJPCVJRWXSCUASZ-MWTVRSFGSA-N
XLogP3.20
TPSA93.35 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.38
LogP ≤ 53.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (E)-2-cyano-3-(3,4-dihydroxyphenyl)-N-[(4Z)-4-ethenylhepta-4,6-dienyl]prop-2-enamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(E)-2-cyano-N-[3-[[(E)-2-cyano-3-(3,4-dihydroxyphenyl)prop-2-enoyl]amino]propyl]-3-(3,4-dihydroxyphenyl)prop-2-enamide;ethane
CID 143049818
(Z)-2-cyano-N-[2-[[(E)-2-cyano-3-(3,4-dihydroxyphenyl)prop-2-enoyl]amino]ethyl]-3-(3,4-dihydroxyphenyl)prop-2-enamide
CID 177457792
(E)-2-cyano-N-[6-[[(E)-2-cyano-3-(3,4,5-trihydroxyphenyl)prop-2-enoyl]amino]hexyl]-3-(3,4,5-trihydroxyphenyl)prop-2-enamide
CID 11577260
6-[[2-cyano-3-(4-hydroxy-3-sulfophenyl)prop-2-enoyl]amino]hexanoic acid
CID 76835658
(E)-2-cyano-N-[2-[4-[(E)-2-cyano-3-(3,4-dihydroxyphenyl)prop-2-enoyl]piperazin-1-yl]ethyl]-3-(3,4-dihydroxyphenyl)prop-2-enamide
CID 5329267
(E)-2-cyano-N-[5-[[(E)-2-cyano-3-(3-hydroxyphenyl)prop-2-enoyl]amino]pentyl]-3-(3-hydroxyphenyl)prop-2-enamide
CID 11362775
(Z)-2-cyano-N-[4-[[(Z)-2-cyano-3-(1H-indol-5-yl)prop-2-enoyl]amino]butyl]-3-(1H-indol-5-yl)prop-2-enamide
CID 50989480
2-(3,4-dihydroxybenzoyl)-3-(3,4-dihydroxyphenyl)prop-2-enenitrile
CID 2057
(E)-2-cyano-3-(3,4-dihydroxyphenyl)-N-(1-hydroxy-2-methylpropan-2-yl)prop-2-enamide
CID 82108558
(Z)-2-cyano-3-(4-hydroxy-3-methoxyphenyl)-N-propylprop-2-enamide
CID 19183535
(2E,4E)-2-cyano-5-(3,4-dihydroxyphenyl)-N-(4-phenylbutyl)penta-2,4-dienamide
CID 11595687
(Z)-2-cyano-N-(3-ethoxypropyl)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enamide
CID 2424677

Frequently Asked Questions

What is the IUPAC name of (E)-2-cyano-3-(3,4-dihydroxyphenyl)-N-[(4Z)-4-ethenylhepta-4,6-dienyl]prop-2-enamide?
The IUPAC name of (E)-2-cyano-3-(3,4-dihydroxyphenyl)-N-[(4Z)-4-ethenylhepta-4,6-dienyl]prop-2-enamide (CID 122581209) is (E)-2-cyano-3-(3,4-dihydroxyphenyl)-N-[(4Z)-4-ethenylhepta-4,6-dienyl]prop-2-enamide.
What is the SMILES notation for (E)-2-cyano-3-(3,4-dihydroxyphenyl)-N-[(4Z)-4-ethenylhepta-4,6-dienyl]prop-2-enamide?
The canonical SMILES for (E)-2-cyano-3-(3,4-dihydroxyphenyl)-N-[(4Z)-4-ethenylhepta-4,6-dienyl]prop-2-enamide is C=C/C=C(\C=C)CCCNC(=O)/C(C#N)=C/c1ccc(O)c(O)c1.
What is the InChIKey of (E)-2-cyano-3-(3,4-dihydroxyphenyl)-N-[(4Z)-4-ethenylhepta-4,6-dienyl]prop-2-enamide?
The InChIKey is JPCVJRWXSCUASZ-MWTVRSFGSA-N. The full InChI is InChI=1S/C19H20N2O3/c1-3-6-14(4-2)7-5-10-21-19(24)16(13-20)11-15-8-9-17(22)18(23)12-15/h3-4,6,8-9,11-12,22-23H,1-2,5,7,10H2,(H,21,24)/b14-6+,16-11+.
What are the key properties of (E)-2-cyano-3-(3,4-dihydroxyphenyl)-N-[(4Z)-4-ethenylhepta-4,6-dienyl]prop-2-enamide?
(E)-2-cyano-3-(3,4-dihydroxyphenyl)-N-[(4Z)-4-ethenylhepta-4,6-dienyl]prop-2-enamide has a molecular weight of 324.38 g/mol, XLogP of 3.20, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-cyano-3-(3,4-dihydroxyphenyl)-N-[(4Z)-4-ethenylhepta-4,6-dienyl]prop-2-enamide is sourced from PubChem (CID 122581209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).