(2E,4E,6E)-2-cyano-7-(4-hydroxy-3-methoxyphenyl)-N-[(2E)-2-[(Z)-prop-1-enyl]penta-2,4-dienyl]hepta-2,4,6-trienamide;ethane

C27H36N2O3 — CID 143199653

IUPAC(2E,4E,6E)-2-cyano-7-(4-hydroxy-3-methoxyphenyl)-N-[(2E)-2-[(Z)-prop-1-enyl]penta-2,4-dienyl]hepta-2,4,6-trienamide;ethane
SMILESC=C/C=C(\C=C/C)CNC(=O)/C(C#N)=C/C=C/C=C/c1ccc(O)c(OC)c1.CC.CC
InChIInChI=1S/C23H24N2O3.2C2H6/c1-4-9-19(10-5-2)17-25-23(27)20(16-24)12-8-6-7-11-18-13-14-21(26)22(15-18)28-3;2*1-2/h4-15,26H,1,17H2,2-3H3,(H,25,27);2*1-2H3/b8-6+,10-5-,11-7+,19-9+,20-12+;;
InChIKeyBYXFGZAAUKCVRQ-JOJQCRRCSA-N
MW436.60 g/mol
LogP6.28
Rot. Bonds9

About (2E,4E,6E)-2-cyano-7-(4-hydroxy-3-methoxyphenyl)-N-[(2E)-2-[(Z)-prop-1-enyl]penta-2,4-dienyl]hepta-2,4,6-trienamide;ethane

(2E,4E,6E)-2-cyano-7-(4-hydroxy-3-methoxyphenyl)-N-[(2E)-2-[(Z)-prop-1-enyl]penta-2,4-dienyl]hepta-2,4,6-trienamide;ethane (PubChem CID 143199653) has the molecular formula C27H36N2O3 and a molecular weight of 436.60 g/mol. Its IUPAC name is (2E,4E,6E)-2-cyano-7-(4-hydroxy-3-methoxyphenyl)-N-[(2E)-2-[(Z)-prop-1-enyl]penta-2,4-dienyl]hepta-2,4,6-trienamide;ethane.

Molecular Properties

Compound Name(2E,4E,6E)-2-cyano-7-(4-hydroxy-3-methoxyphenyl)-N-[(2E)-2-[(Z)-prop-1-enyl]penta-2,4-dienyl]hepta-2,4,6-trienamide;ethane
PubChem CID143199653
Molecular FormulaC27H36N2O3
Molecular Weight436.60 g/mol
Exact Mass436.27
IUPAC Name(2E,4E,6E)-2-cyano-7-(4-hydroxy-3-methoxyphenyl)-N-[(2E)-2-[(Z)-prop-1-enyl]penta-2,4-dienyl]hepta-2,4,6-trienamide;ethane
SMILESC=C/C=C(\C=C/C)CNC(=O)/C(C#N)=C/C=C/C=C/c1ccc(O)c(OC)c1.CC.CC
InChIInChI=1S/C23H24N2O3.2C2H6/c1-4-9-19(10-5-2)17-25-23(27)20(16-24)12-8-6-7-11-18-13-14-21(26)22(15-18)28-3;2*1-2/h4-15,26H,1,17H2,2-3H3,(H,25,27);2*1-2H3/b8-6+,10-5-,11-7+,19-9+,20-12+;;
InChIKeyBYXFGZAAUKCVRQ-JOJQCRRCSA-N
XLogP6.28
TPSA82.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.60
LogP ≤ 56.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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-5-(4-hydroxy-3-methoxyphenyl)-N-[2-(4-hydroxyphenyl)ethyl]penta-2,4-dienamide
CID 11566753
(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-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
(2E,4E)-2-cyano-5-(3,4-dihydroxyphenyl)-N-[(3,4,5-trimethoxyphenyl)methyl]penta-2,4-dienamide
CID 11531646
(Z)-2-cyano-3-(4-hydroxy-3-methoxyphenyl)-N-propylprop-2-enamide
CID 19183535
methyl (2E,4E)-5-(4-hydroxy-3-methoxyphenyl)penta-2,4-dienoate
CID 152502233
methyl (2Z,4E)-5-(4-hydroxy-3-methoxyphenyl)penta-2,4-dienoate
CID 166068269
(E)-3-(4-hydroxy-3-methoxyphenyl)-N-[2-[[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]amino]ethyl]prop-2-enamide
CID 23625459
(1E,6E)-1,7-bis(4-hydroxy-3-methoxyphenyl)hepta-1,6-diene-3,5-dione;2-cyanoprop-2-enoic acid
CID 174756589
(2E,4E)-5-(4-hydroxy-3-methoxyphenyl)penta-2,4-dienoic acid
CID 14053117
CID 23521819
CID 23521819

Frequently Asked Questions

What is the IUPAC name of (2E,4E,6E)-2-cyano-7-(4-hydroxy-3-methoxyphenyl)-N-[(2E)-2-[(Z)-prop-1-enyl]penta-2,4-dienyl]hepta-2,4,6-trienamide;ethane?
The IUPAC name of (2E,4E,6E)-2-cyano-7-(4-hydroxy-3-methoxyphenyl)-N-[(2E)-2-[(Z)-prop-1-enyl]penta-2,4-dienyl]hepta-2,4,6-trienamide;ethane (CID 143199653) is (2E,4E,6E)-2-cyano-7-(4-hydroxy-3-methoxyphenyl)-N-[(2E)-2-[(Z)-prop-1-enyl]penta-2,4-dienyl]hepta-2,4,6-trienamide;ethane.
What is the SMILES notation for (2E,4E,6E)-2-cyano-7-(4-hydroxy-3-methoxyphenyl)-N-[(2E)-2-[(Z)-prop-1-enyl]penta-2,4-dienyl]hepta-2,4,6-trienamide;ethane?
The canonical SMILES for (2E,4E,6E)-2-cyano-7-(4-hydroxy-3-methoxyphenyl)-N-[(2E)-2-[(Z)-prop-1-enyl]penta-2,4-dienyl]hepta-2,4,6-trienamide;ethane is C=C/C=C(\C=C/C)CNC(=O)/C(C#N)=C/C=C/C=C/c1ccc(O)c(OC)c1.CC.CC.
What is the InChIKey of (2E,4E,6E)-2-cyano-7-(4-hydroxy-3-methoxyphenyl)-N-[(2E)-2-[(Z)-prop-1-enyl]penta-2,4-dienyl]hepta-2,4,6-trienamide;ethane?
The InChIKey is BYXFGZAAUKCVRQ-JOJQCRRCSA-N. The full InChI is InChI=1S/C23H24N2O3.2C2H6/c1-4-9-19(10-5-2)17-25-23(27)20(16-24)12-8-6-7-11-18-13-14-21(26)22(15-18)28-3;2*1-2/h4-15,26H,1,17H2,2-3H3,(H,25,27);2*1-2H3/b8-6+,10-5-,11-7+,19-9+,20-12+;;.
What are the key properties of (2E,4E,6E)-2-cyano-7-(4-hydroxy-3-methoxyphenyl)-N-[(2E)-2-[(Z)-prop-1-enyl]penta-2,4-dienyl]hepta-2,4,6-trienamide;ethane?
(2E,4E,6E)-2-cyano-7-(4-hydroxy-3-methoxyphenyl)-N-[(2E)-2-[(Z)-prop-1-enyl]penta-2,4-dienyl]hepta-2,4,6-trienamide;ethane has a molecular weight of 436.60 g/mol, XLogP of 6.28, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4E,6E)-2-cyano-7-(4-hydroxy-3-methoxyphenyl)-N-[(2E)-2-[(Z)-prop-1-enyl]penta-2,4-dienyl]hepta-2,4,6-trienamide;ethane is sourced from PubChem (CID 143199653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).