2-phenoxyethyl 2-[[(1E)-4,4-dicyanobuta-1,3-dienyl]-methylamino]acetate

C17H17N3O3 — CID 89309176

IUPAC2-phenoxyethyl 2-[[(1E)-4,4-dicyanobuta-1,3-dienyl]-methylamino]acetate
SMILESCN(/C=C/C=C(C#N)C#N)CC(=O)OCCOc1ccccc1
InChIInChI=1S/C17H17N3O3/c1-20(9-5-6-15(12-18)13-19)14-17(21)23-11-10-22-16-7-3-2-4-8-16/h2-9H,10-11,14H2,1H3/b9-5+
InChIKeyGUUYJDHLLYIGBB-WEVVVXLNSA-N
MW311.34 g/mol
LogP2.03
Rot. Bonds8

About 2-phenoxyethyl 2-[[(1E)-4,4-dicyanobuta-1,3-dienyl]-methylamino]acetate

2-phenoxyethyl 2-[[(1E)-4,4-dicyanobuta-1,3-dienyl]-methylamino]acetate (PubChem CID 89309176) has the molecular formula C17H17N3O3 and a molecular weight of 311.34 g/mol. Its IUPAC name is 2-phenoxyethyl 2-[[(1E)-4,4-dicyanobuta-1,3-dienyl]-methylamino]acetate.

Molecular Properties

Compound Name2-phenoxyethyl 2-[[(1E)-4,4-dicyanobuta-1,3-dienyl]-methylamino]acetate
PubChem CID89309176
Molecular FormulaC17H17N3O3
Molecular Weight311.34 g/mol
Exact Mass311.13
IUPAC Name2-phenoxyethyl 2-[[(1E)-4,4-dicyanobuta-1,3-dienyl]-methylamino]acetate
SMILESCN(/C=C/C=C(C#N)C#N)CC(=O)OCCOc1ccccc1
InChIInChI=1S/C17H17N3O3/c1-20(9-5-6-15(12-18)13-19)14-17(21)23-11-10-22-16-7-3-2-4-8-16/h2-9H,10-11,14H2,1H3/b9-5+
InChIKeyGUUYJDHLLYIGBB-WEVVVXLNSA-N
XLogP2.03
TPSA86.35 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.34
LogP ≤ 52.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-phenoxyethyl 2-[[(1E)-4,4-dicyanobuta-1,3-dienyl]-methylamino]acetate?
The IUPAC name of 2-phenoxyethyl 2-[[(1E)-4,4-dicyanobuta-1,3-dienyl]-methylamino]acetate (CID 89309176) is 2-phenoxyethyl 2-[[(1E)-4,4-dicyanobuta-1,3-dienyl]-methylamino]acetate.
What is the SMILES notation for 2-phenoxyethyl 2-[[(1E)-4,4-dicyanobuta-1,3-dienyl]-methylamino]acetate?
The canonical SMILES for 2-phenoxyethyl 2-[[(1E)-4,4-dicyanobuta-1,3-dienyl]-methylamino]acetate is CN(/C=C/C=C(C#N)C#N)CC(=O)OCCOc1ccccc1.
What is the InChIKey of 2-phenoxyethyl 2-[[(1E)-4,4-dicyanobuta-1,3-dienyl]-methylamino]acetate?
The InChIKey is GUUYJDHLLYIGBB-WEVVVXLNSA-N. The full InChI is InChI=1S/C17H17N3O3/c1-20(9-5-6-15(12-18)13-19)14-17(21)23-11-10-22-16-7-3-2-4-8-16/h2-9H,10-11,14H2,1H3/b9-5+.
What are the key properties of 2-phenoxyethyl 2-[[(1E)-4,4-dicyanobuta-1,3-dienyl]-methylamino]acetate?
2-phenoxyethyl 2-[[(1E)-4,4-dicyanobuta-1,3-dienyl]-methylamino]acetate has a molecular weight of 311.34 g/mol, XLogP of 2.03, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenoxyethyl 2-[[(1E)-4,4-dicyanobuta-1,3-dienyl]-methylamino]acetate is sourced from PubChem (CID 89309176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).