(2E,4E)-2-cyano-N-[(3-fluorophenyl)methyl]-5-(4-hydroxy-3-methoxyphenyl)penta-2,4-dienamide

C20H17FN2O3 — CID 11696025

IUPAC(2E,4E)-2-cyano-N-[(3-fluorophenyl)methyl]-5-(4-hydroxy-3-methoxyphenyl)penta-2,4-dienamide
SMILESCOc1cc(/C=C/C=C(\C#N)C(=O)NCc2cccc(F)c2)ccc1O
InChIInChI=1S/C20H17FN2O3/c1-26-19-11-14(8-9-18(19)24)4-2-6-16(12-22)20(25)23-13-15-5-3-7-17(21)10-15/h2-11,24H,13H2,1H3,(H,23,25)/b4-2+,16-6+
InChIKeyFGJOCTWMHCSXBD-NKJMRRHMSA-N
MW352.37 g/mol
LogP3.32
Rot. Bonds6

About (2E,4E)-2-cyano-N-[(3-fluorophenyl)methyl]-5-(4-hydroxy-3-methoxyphenyl)penta-2,4-dienamide

(2E,4E)-2-cyano-N-[(3-fluorophenyl)methyl]-5-(4-hydroxy-3-methoxyphenyl)penta-2,4-dienamide (PubChem CID 11696025) has the molecular formula C20H17FN2O3 and a molecular weight of 352.37 g/mol. Its IUPAC name is (2E,4E)-2-cyano-N-[(3-fluorophenyl)methyl]-5-(4-hydroxy-3-methoxyphenyl)penta-2,4-dienamide.

Molecular Properties

Compound Name(2E,4E)-2-cyano-N-[(3-fluorophenyl)methyl]-5-(4-hydroxy-3-methoxyphenyl)penta-2,4-dienamide
PubChem CID11696025
Molecular FormulaC20H17FN2O3
Molecular Weight352.37 g/mol
Exact Mass352.12
IUPAC Name(2E,4E)-2-cyano-N-[(3-fluorophenyl)methyl]-5-(4-hydroxy-3-methoxyphenyl)penta-2,4-dienamide
SMILESCOc1cc(/C=C/C=C(\C#N)C(=O)NCc2cccc(F)c2)ccc1O
InChIInChI=1S/C20H17FN2O3/c1-26-19-11-14(8-9-18(19)24)4-2-6-16(12-22)20(25)23-13-15-5-3-7-17(21)10-15/h2-11,24H,13H2,1H3,(H,23,25)/b4-2+,16-6+
InChIKeyFGJOCTWMHCSXBD-NKJMRRHMSA-N
XLogP3.32
TPSA82.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.37
LogP ≤ 53.32
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-(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-(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-(trifluoromethyl)phenyl]methyl]penta-2,4-dienamide
CID 11610769
CID 23521819
CID 23521819
(2Z,4E)-N-benzyl-2-cyano-5-(2-methoxyphenyl)penta-2,4-dienamide
CID 2351530
(2E,4E)-2-cyano-N-[(3,4-dihydroxyphenyl)methyl]-5-(4-hydroxyphenyl)penta-2,4-dienamide
CID 142980527
(2E,4E)-2-cyano-N-[(3,4-dimethoxyphenyl)methyl]-5-[4-(dimethylamino)phenyl]penta-2,4-dienamide;ethane
CID 143111859
(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
(Z)-2-cyano-3-[4-[(3-fluorophenyl)methoxy]-3-methoxyphenyl]-N-[(4-methoxyphenyl)methyl]prop-2-enamide
CID 17277559
(2E,4E)-2-cyano-5-(4-hydroxy-3,5-dimethoxyphenyl)-N-(3-phenylpropyl)penta-2,4-dienamide
CID 10157333

Frequently Asked Questions

What is the IUPAC name of (2E,4E)-2-cyano-N-[(3-fluorophenyl)methyl]-5-(4-hydroxy-3-methoxyphenyl)penta-2,4-dienamide?
The IUPAC name of (2E,4E)-2-cyano-N-[(3-fluorophenyl)methyl]-5-(4-hydroxy-3-methoxyphenyl)penta-2,4-dienamide (CID 11696025) is (2E,4E)-2-cyano-N-[(3-fluorophenyl)methyl]-5-(4-hydroxy-3-methoxyphenyl)penta-2,4-dienamide.
What is the SMILES notation for (2E,4E)-2-cyano-N-[(3-fluorophenyl)methyl]-5-(4-hydroxy-3-methoxyphenyl)penta-2,4-dienamide?
The canonical SMILES for (2E,4E)-2-cyano-N-[(3-fluorophenyl)methyl]-5-(4-hydroxy-3-methoxyphenyl)penta-2,4-dienamide is COc1cc(/C=C/C=C(\C#N)C(=O)NCc2cccc(F)c2)ccc1O.
What is the InChIKey of (2E,4E)-2-cyano-N-[(3-fluorophenyl)methyl]-5-(4-hydroxy-3-methoxyphenyl)penta-2,4-dienamide?
The InChIKey is FGJOCTWMHCSXBD-NKJMRRHMSA-N. The full InChI is InChI=1S/C20H17FN2O3/c1-26-19-11-14(8-9-18(19)24)4-2-6-16(12-22)20(25)23-13-15-5-3-7-17(21)10-15/h2-11,24H,13H2,1H3,(H,23,25)/b4-2+,16-6+.
What are the key properties of (2E,4E)-2-cyano-N-[(3-fluorophenyl)methyl]-5-(4-hydroxy-3-methoxyphenyl)penta-2,4-dienamide?
(2E,4E)-2-cyano-N-[(3-fluorophenyl)methyl]-5-(4-hydroxy-3-methoxyphenyl)penta-2,4-dienamide has a molecular weight of 352.37 g/mol, XLogP of 3.32, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4E)-2-cyano-N-[(3-fluorophenyl)methyl]-5-(4-hydroxy-3-methoxyphenyl)penta-2,4-dienamide is sourced from PubChem (CID 11696025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).