2-cyano-N-(2-ethoxyphenyl)-6-(2-fluorophenoxy)-3-oxohexanamide

C21H21FN2O4 — CID 60554363

IUPAC2-cyano-N-(2-ethoxyphenyl)-6-(2-fluorophenoxy)-3-oxohexanamide
SMILESCCOc1ccccc1NC(=O)C(C#N)C(=O)CCCOc1ccccc1F
InChIInChI=1S/C21H21FN2O4/c1-2-27-20-12-6-4-9-17(20)24-21(26)15(14-23)18(25)10-7-13-28-19-11-5-3-8-16(19)22/h3-6,8-9,11-12,15H,2,7,10,13H2,1H3,(H,24,26)
InChIKeyACGHSQIUQVGFCA-UHFFFAOYSA-N
MW384.41 g/mol
LogP3.73
Rot. Bonds10

About 2-cyano-N-(2-ethoxyphenyl)-6-(2-fluorophenoxy)-3-oxohexanamide

2-cyano-N-(2-ethoxyphenyl)-6-(2-fluorophenoxy)-3-oxohexanamide (PubChem CID 60554363) has the molecular formula C21H21FN2O4 and a molecular weight of 384.41 g/mol. Its IUPAC name is 2-cyano-N-(2-ethoxyphenyl)-6-(2-fluorophenoxy)-3-oxohexanamide.

Molecular Properties

Compound Name2-cyano-N-(2-ethoxyphenyl)-6-(2-fluorophenoxy)-3-oxohexanamide
PubChem CID60554363
Molecular FormulaC21H21FN2O4
Molecular Weight384.41 g/mol
Exact Mass384.15
IUPAC Name2-cyano-N-(2-ethoxyphenyl)-6-(2-fluorophenoxy)-3-oxohexanamide
SMILESCCOc1ccccc1NC(=O)C(C#N)C(=O)CCCOc1ccccc1F
InChIInChI=1S/C21H21FN2O4/c1-2-27-20-12-6-4-9-17(20)24-21(26)15(14-23)18(25)10-7-13-28-19-11-5-3-8-16(19)22/h3-6,8-9,11-12,15H,2,7,10,13H2,1H3,(H,24,26)
InChIKeyACGHSQIUQVGFCA-UHFFFAOYSA-N
XLogP3.73
TPSA88.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.41
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

2-cyano-N-cyclohexyl-6-(2-fluorophenoxy)-3-oxohexanamide
CID 60554785
3-(4-chlorophenyl)-2-cyano-N-(2-ethoxyphenyl)-3-oxopropanamide
CID 51086465
(2R)-2-cyano-3-(3,4-dimethylphenyl)-N-(2-ethoxyphenyl)-3-oxopropanamide
CID 98450338
4-(2-ethoxyphenoxy)-N-(2-ethoxyphenyl)butanamide
CID 7935064
N-(2-cyanophenyl)-4-(2-fluorophenoxy)butanamide
CID 43824295
1-(2,6-difluorophenyl)-3-(2-ethoxyphenyl)urea
CID 108992038
4-(2-aminophenoxy)-N-(2-ethoxyphenyl)butanamide
CID 84553851
N-(2-cyanoethyl)-4-(2-fluorophenoxy)-N-methylbutanamide
CID 60554110
(2R,5R)-2-cyano-N-(2-fluorophenyl)-5-(4-fluorophenyl)-3-oxohexanamide
CID 98460702
4-(2-ethoxyphenoxy)-N-(2-methylsulfanylphenyl)butanamide
CID 7928453
(2S)-2-amino-N-(2-ethoxyphenyl)propanamide;hydrochloride
CID 119263916
(2S)-2-amino-N-(2-ethoxyphenyl)butanamide
CID 79025438

Frequently Asked Questions

What is the IUPAC name of 2-cyano-N-(2-ethoxyphenyl)-6-(2-fluorophenoxy)-3-oxohexanamide?
The IUPAC name of 2-cyano-N-(2-ethoxyphenyl)-6-(2-fluorophenoxy)-3-oxohexanamide (CID 60554363) is 2-cyano-N-(2-ethoxyphenyl)-6-(2-fluorophenoxy)-3-oxohexanamide.
What is the SMILES notation for 2-cyano-N-(2-ethoxyphenyl)-6-(2-fluorophenoxy)-3-oxohexanamide?
The canonical SMILES for 2-cyano-N-(2-ethoxyphenyl)-6-(2-fluorophenoxy)-3-oxohexanamide is CCOc1ccccc1NC(=O)C(C#N)C(=O)CCCOc1ccccc1F.
What is the InChIKey of 2-cyano-N-(2-ethoxyphenyl)-6-(2-fluorophenoxy)-3-oxohexanamide?
The InChIKey is ACGHSQIUQVGFCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21FN2O4/c1-2-27-20-12-6-4-9-17(20)24-21(26)15(14-23)18(25)10-7-13-28-19-11-5-3-8-16(19)22/h3-6,8-9,11-12,15H,2,7,10,13H2,1H3,(H,24,26).
What are the key properties of 2-cyano-N-(2-ethoxyphenyl)-6-(2-fluorophenoxy)-3-oxohexanamide?
2-cyano-N-(2-ethoxyphenyl)-6-(2-fluorophenoxy)-3-oxohexanamide has a molecular weight of 384.41 g/mol, XLogP of 3.73, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyano-N-(2-ethoxyphenyl)-6-(2-fluorophenoxy)-3-oxohexanamide is sourced from PubChem (CID 60554363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).