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

C22H22N2O6 — CID 11531646

IUPAC(2E,4E)-2-cyano-5-(3,4-dihydroxyphenyl)-N-[(3,4,5-trimethoxyphenyl)methyl]penta-2,4-dienamide
SMILESCOc1cc(CNC(=O)/C(C#N)=C/C=C/c2ccc(O)c(O)c2)cc(OC)c1OC
InChIInChI=1S/C22H22N2O6/c1-28-19-10-15(11-20(29-2)21(19)30-3)13-24-22(27)16(12-23)6-4-5-14-7-8-17(25)18(26)9-14/h4-11,25-26H,13H2,1-3H3,(H,24,27)/b5-4+,16-6+
InChIKeyUFQJXRJKVQQGDN-TUQJRISCSA-N
MW410.43 g/mol
LogP2.90
Rot. Bonds8

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

(2E,4E)-2-cyano-5-(3,4-dihydroxyphenyl)-N-[(3,4,5-trimethoxyphenyl)methyl]penta-2,4-dienamide (PubChem CID 11531646) has the molecular formula C22H22N2O6 and a molecular weight of 410.43 g/mol. Its IUPAC name is (2E,4E)-2-cyano-5-(3,4-dihydroxyphenyl)-N-[(3,4,5-trimethoxyphenyl)methyl]penta-2,4-dienamide.

Molecular Properties

Compound Name(2E,4E)-2-cyano-5-(3,4-dihydroxyphenyl)-N-[(3,4,5-trimethoxyphenyl)methyl]penta-2,4-dienamide
PubChem CID11531646
Molecular FormulaC22H22N2O6
Molecular Weight410.43 g/mol
Exact Mass410.15
IUPAC Name(2E,4E)-2-cyano-5-(3,4-dihydroxyphenyl)-N-[(3,4,5-trimethoxyphenyl)methyl]penta-2,4-dienamide
SMILESCOc1cc(CNC(=O)/C(C#N)=C/C=C/c2ccc(O)c(O)c2)cc(OC)c1OC
InChIInChI=1S/C22H22N2O6/c1-28-19-10-15(11-20(29-2)21(19)30-3)13-24-22(27)16(12-23)6-4-5-14-7-8-17(25)18(26)9-14/h4-11,25-26H,13H2,1-3H3,(H,24,27)/b5-4+,16-6+
InChIKeyUFQJXRJKVQQGDN-TUQJRISCSA-N
XLogP2.90
TPSA121.04 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.43
LogP ≤ 52.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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

(2E,4E)-2-cyano-N-[(3-fluorophenyl)methyl]-5-(4-hydroxy-3-methoxyphenyl)penta-2,4-dienamide
CID 11696025
(2E,4E)-2-cyano-N-[(3,4-dihydroxyphenyl)methyl]-5-(4-hydroxyphenyl)penta-2,4-dienamide
CID 142980527
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-(4-hydroxy-3-methoxyphenyl)-N-[2-(4-hydroxyphenyl)ethyl]penta-2,4-dienamide
CID 11566753
(2E,4E)-2-cyano-5-(3,4-dihydroxyphenyl)-N-[[3-(trifluoromethyl)phenyl]methyl]penta-2,4-dienamide
CID 11610769
(2E,4E)-2-cyano-N-[(3,4-dimethoxyphenyl)methyl]-5-[4-(dimethylamino)phenyl]penta-2,4-dienamide;ethane
CID 143111859
(2E,4E)-2-cyano-5-(3,4-dihydroxyphenyl)-N-(4-phenylbutyl)penta-2,4-dienamide
CID 11595687
(2Z,4E)-N-benzyl-2-cyano-5-(2-methoxyphenyl)penta-2,4-dienamide
CID 2351530
(2E,4E)-2-cyano-5-(4-hydroxy-3-methoxyphenyl)-N-(2-pyridin-3-ylethyl)penta-2,4-dienamide
CID 59987138
2-cyano-5-(4-hydroxy-3-methoxyphenyl)-N-(2-pyridin-3-ylethyl)penta-2,4-dienamide
CID 72614828
(E)-2-cyano-N-(pyridin-4-ylmethyl)-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
CID 112979602

Frequently Asked Questions

What is the IUPAC name of (2E,4E)-2-cyano-5-(3,4-dihydroxyphenyl)-N-[(3,4,5-trimethoxyphenyl)methyl]penta-2,4-dienamide?
The IUPAC name of (2E,4E)-2-cyano-5-(3,4-dihydroxyphenyl)-N-[(3,4,5-trimethoxyphenyl)methyl]penta-2,4-dienamide (CID 11531646) is (2E,4E)-2-cyano-5-(3,4-dihydroxyphenyl)-N-[(3,4,5-trimethoxyphenyl)methyl]penta-2,4-dienamide.
What is the SMILES notation for (2E,4E)-2-cyano-5-(3,4-dihydroxyphenyl)-N-[(3,4,5-trimethoxyphenyl)methyl]penta-2,4-dienamide?
The canonical SMILES for (2E,4E)-2-cyano-5-(3,4-dihydroxyphenyl)-N-[(3,4,5-trimethoxyphenyl)methyl]penta-2,4-dienamide is COc1cc(CNC(=O)/C(C#N)=C/C=C/c2ccc(O)c(O)c2)cc(OC)c1OC.
What is the InChIKey of (2E,4E)-2-cyano-5-(3,4-dihydroxyphenyl)-N-[(3,4,5-trimethoxyphenyl)methyl]penta-2,4-dienamide?
The InChIKey is UFQJXRJKVQQGDN-TUQJRISCSA-N. The full InChI is InChI=1S/C22H22N2O6/c1-28-19-10-15(11-20(29-2)21(19)30-3)13-24-22(27)16(12-23)6-4-5-14-7-8-17(25)18(26)9-14/h4-11,25-26H,13H2,1-3H3,(H,24,27)/b5-4+,16-6+.
What are the key properties of (2E,4E)-2-cyano-5-(3,4-dihydroxyphenyl)-N-[(3,4,5-trimethoxyphenyl)methyl]penta-2,4-dienamide?
(2E,4E)-2-cyano-5-(3,4-dihydroxyphenyl)-N-[(3,4,5-trimethoxyphenyl)methyl]penta-2,4-dienamide has a molecular weight of 410.43 g/mol, XLogP of 2.90, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4E)-2-cyano-5-(3,4-dihydroxyphenyl)-N-[(3,4,5-trimethoxyphenyl)methyl]penta-2,4-dienamide is sourced from PubChem (CID 11531646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).