(2E,4E)-2-cyano-N-[(3,4-dihydroxyphenyl)methyl]-5-(4-hydroxyphenyl)penta-2,4-dienamide

C19H16N2O4 — CID 142980527

IUPAC(2E,4E)-2-cyano-N-[(3,4-dihydroxyphenyl)methyl]-5-(4-hydroxyphenyl)penta-2,4-dienamide
SMILESN#C/C(=C\C=C\c1ccc(O)cc1)C(=O)NCc1ccc(O)c(O)c1
InChIInChI=1S/C19H16N2O4/c20-11-15(3-1-2-13-4-7-16(22)8-5-13)19(25)21-12-14-6-9-17(23)18(24)10-14/h1-10,22-24H,12H2,(H,21,25)/b2-1+,15-3+
InChIKeyYMPGIFYAEUABKQ-BFRDFHRYSA-N
MW336.35 g/mol
LogP2.58
Rot. Bonds5

About (2E,4E)-2-cyano-N-[(3,4-dihydroxyphenyl)methyl]-5-(4-hydroxyphenyl)penta-2,4-dienamide

(2E,4E)-2-cyano-N-[(3,4-dihydroxyphenyl)methyl]-5-(4-hydroxyphenyl)penta-2,4-dienamide (PubChem CID 142980527) has the molecular formula C19H16N2O4 and a molecular weight of 336.35 g/mol. Its IUPAC name is (2E,4E)-2-cyano-N-[(3,4-dihydroxyphenyl)methyl]-5-(4-hydroxyphenyl)penta-2,4-dienamide.

Molecular Properties

Compound Name(2E,4E)-2-cyano-N-[(3,4-dihydroxyphenyl)methyl]-5-(4-hydroxyphenyl)penta-2,4-dienamide
PubChem CID142980527
Molecular FormulaC19H16N2O4
Molecular Weight336.35 g/mol
Exact Mass336.11
IUPAC Name(2E,4E)-2-cyano-N-[(3,4-dihydroxyphenyl)methyl]-5-(4-hydroxyphenyl)penta-2,4-dienamide
SMILESN#C/C(=C\C=C\c1ccc(O)cc1)C(=O)NCc1ccc(O)c(O)c1
InChIInChI=1S/C19H16N2O4/c20-11-15(3-1-2-13-4-7-16(22)8-5-13)19(25)21-12-14-6-9-17(23)18(24)10-14/h1-10,22-24H,12H2,(H,21,25)/b2-1+,15-3+
InChIKeyYMPGIFYAEUABKQ-BFRDFHRYSA-N
XLogP2.58
TPSA113.58 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.35
LogP ≤ 52.58
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', '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'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

CID 23521819
CID 23521819
(2E,4E)-N-(1,3-benzodioxol-5-ylmethyl)-2-cyano-5-(3,4-dihydroxyphenyl)penta-2,4-dienamide;ethane
CID 143111807
(2E,4E)-2-cyano-5-(3,4-dihydroxyphenyl)-N-[[3-(trifluoromethyl)phenyl]methyl]penta-2,4-dienamide
CID 11610769
(2E,4E)-2-cyano-5-(3,4-dihydroxyphenyl)-N-[(3,4,5-trimethoxyphenyl)methyl]penta-2,4-dienamide
CID 11531646
(2E,4E)-2-cyano-5-(4-hydroxy-3-methoxyphenyl)-N-[2-(4-hydroxyphenyl)ethyl]penta-2,4-dienamide
CID 11566753
(2E,4E)-2-cyano-5-(3,4-dihydroxyphenyl)-N-(4-phenylbutyl)penta-2,4-dienamide
CID 11595687
(2E,4E)-2-cyano-N-[(3-fluorophenyl)methyl]-5-(4-hydroxy-3-methoxyphenyl)penta-2,4-dienamide
CID 11696025
(2E,4E)-2-cyano-5-(4-hydroxyphenyl)-N-(3-phenylpropyl)penta-2,4-dienamide;ethane
CID 143111852
(2E,4E)-2-cyano-N-[(3,4-dimethoxyphenyl)methyl]-5-[4-(dimethylamino)phenyl]penta-2,4-dienamide;ethane
CID 143111859
(Z)-N-[(4-chlorophenyl)methyl]-2-cyano-3-(4-hydroxyphenyl)prop-2-enamide
CID 2364643
2-cyano-5-(3,5-dihydroxyphenyl)-N-(furan-2-ylmethyl)penta-2,4-dienamide
CID 76724210
(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

Frequently Asked Questions

What is the IUPAC name of (2E,4E)-2-cyano-N-[(3,4-dihydroxyphenyl)methyl]-5-(4-hydroxyphenyl)penta-2,4-dienamide?
The IUPAC name of (2E,4E)-2-cyano-N-[(3,4-dihydroxyphenyl)methyl]-5-(4-hydroxyphenyl)penta-2,4-dienamide (CID 142980527) is (2E,4E)-2-cyano-N-[(3,4-dihydroxyphenyl)methyl]-5-(4-hydroxyphenyl)penta-2,4-dienamide.
What is the SMILES notation for (2E,4E)-2-cyano-N-[(3,4-dihydroxyphenyl)methyl]-5-(4-hydroxyphenyl)penta-2,4-dienamide?
The canonical SMILES for (2E,4E)-2-cyano-N-[(3,4-dihydroxyphenyl)methyl]-5-(4-hydroxyphenyl)penta-2,4-dienamide is N#C/C(=C\C=C\c1ccc(O)cc1)C(=O)NCc1ccc(O)c(O)c1.
What is the InChIKey of (2E,4E)-2-cyano-N-[(3,4-dihydroxyphenyl)methyl]-5-(4-hydroxyphenyl)penta-2,4-dienamide?
The InChIKey is YMPGIFYAEUABKQ-BFRDFHRYSA-N. The full InChI is InChI=1S/C19H16N2O4/c20-11-15(3-1-2-13-4-7-16(22)8-5-13)19(25)21-12-14-6-9-17(23)18(24)10-14/h1-10,22-24H,12H2,(H,21,25)/b2-1+,15-3+.
What are the key properties of (2E,4E)-2-cyano-N-[(3,4-dihydroxyphenyl)methyl]-5-(4-hydroxyphenyl)penta-2,4-dienamide?
(2E,4E)-2-cyano-N-[(3,4-dihydroxyphenyl)methyl]-5-(4-hydroxyphenyl)penta-2,4-dienamide has a molecular weight of 336.35 g/mol, XLogP of 2.58, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4E)-2-cyano-N-[(3,4-dihydroxyphenyl)methyl]-5-(4-hydroxyphenyl)penta-2,4-dienamide is sourced from PubChem (CID 142980527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).