(2E,4E)-2-cyano-4-methyl-N-(oxolan-2-ylmethyl)-5-phenylpenta-2,4-dienamide

C18H20N2O2 — CID 57390644

IUPAC(2E,4E)-2-cyano-4-methyl-N-(oxolan-2-ylmethyl)-5-phenylpenta-2,4-dienamide
SMILESCC(=C\c1ccccc1)/C=C(\C#N)C(=O)NCC1CCCO1
InChIInChI=1S/C18H20N2O2/c1-14(10-15-6-3-2-4-7-15)11-16(12-19)18(21)20-13-17-8-5-9-22-17/h2-4,6-7,10-11,17H,5,8-9,13H2,1H3,(H,20,21)/b14-10+,16-11+
InChIKeySRJRSBQMGHEKQY-LRHSVYTJSA-N
MW296.37 g/mol
LogP2.84
Rot. Bonds5

About (2E,4E)-2-cyano-4-methyl-N-(oxolan-2-ylmethyl)-5-phenylpenta-2,4-dienamide

(2E,4E)-2-cyano-4-methyl-N-(oxolan-2-ylmethyl)-5-phenylpenta-2,4-dienamide (PubChem CID 57390644) has the molecular formula C18H20N2O2 and a molecular weight of 296.37 g/mol. Its IUPAC name is (2E,4E)-2-cyano-4-methyl-N-(oxolan-2-ylmethyl)-5-phenylpenta-2,4-dienamide.

Molecular Properties

Compound Name(2E,4E)-2-cyano-4-methyl-N-(oxolan-2-ylmethyl)-5-phenylpenta-2,4-dienamide
PubChem CID57390644
Molecular FormulaC18H20N2O2
Molecular Weight296.37 g/mol
Exact Mass296.15
IUPAC Name(2E,4E)-2-cyano-4-methyl-N-(oxolan-2-ylmethyl)-5-phenylpenta-2,4-dienamide
SMILESCC(=C\c1ccccc1)/C=C(\C#N)C(=O)NCC1CCCO1
InChIInChI=1S/C18H20N2O2/c1-14(10-15-6-3-2-4-7-15)11-16(12-19)18(21)20-13-17-8-5-9-22-17/h2-4,6-7,10-11,17H,5,8-9,13H2,1H3,(H,20,21)/b14-10+,16-11+
InChIKeySRJRSBQMGHEKQY-LRHSVYTJSA-N
XLogP2.84
TPSA62.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.37
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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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Frequently Asked Questions

What is the IUPAC name of (2E,4E)-2-cyano-4-methyl-N-(oxolan-2-ylmethyl)-5-phenylpenta-2,4-dienamide?
The IUPAC name of (2E,4E)-2-cyano-4-methyl-N-(oxolan-2-ylmethyl)-5-phenylpenta-2,4-dienamide (CID 57390644) is (2E,4E)-2-cyano-4-methyl-N-(oxolan-2-ylmethyl)-5-phenylpenta-2,4-dienamide.
What is the SMILES notation for (2E,4E)-2-cyano-4-methyl-N-(oxolan-2-ylmethyl)-5-phenylpenta-2,4-dienamide?
The canonical SMILES for (2E,4E)-2-cyano-4-methyl-N-(oxolan-2-ylmethyl)-5-phenylpenta-2,4-dienamide is CC(=C\c1ccccc1)/C=C(\C#N)C(=O)NCC1CCCO1.
What is the InChIKey of (2E,4E)-2-cyano-4-methyl-N-(oxolan-2-ylmethyl)-5-phenylpenta-2,4-dienamide?
The InChIKey is SRJRSBQMGHEKQY-LRHSVYTJSA-N. The full InChI is InChI=1S/C18H20N2O2/c1-14(10-15-6-3-2-4-7-15)11-16(12-19)18(21)20-13-17-8-5-9-22-17/h2-4,6-7,10-11,17H,5,8-9,13H2,1H3,(H,20,21)/b14-10+,16-11+.
What are the key properties of (2E,4E)-2-cyano-4-methyl-N-(oxolan-2-ylmethyl)-5-phenylpenta-2,4-dienamide?
(2E,4E)-2-cyano-4-methyl-N-(oxolan-2-ylmethyl)-5-phenylpenta-2,4-dienamide has a molecular weight of 296.37 g/mol, XLogP of 2.84, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4E)-2-cyano-4-methyl-N-(oxolan-2-ylmethyl)-5-phenylpenta-2,4-dienamide is sourced from PubChem (CID 57390644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).