2-cyano-N-(4-fluorophenyl)-3-hydroxy-4-methylpenta-2,4-dienamide

C13H11FN2O2 — CID 152757527

IUPAC2-cyano-N-(4-fluorophenyl)-3-hydroxy-4-methylpenta-2,4-dienamide
SMILESC=C(C)C(O)=C(C#N)C(=O)Nc1ccc(F)cc1
InChIInChI=1S/C13H11FN2O2/c1-8(2)12(17)11(7-15)13(18)16-10-5-3-9(14)4-6-10/h3-6,17H,1H2,2H3,(H,16,18)
InChIKeyQDVXPQHMEOGHMF-UHFFFAOYSA-N
MW246.24 g/mol
LogP2.68
Rot. Bonds3

About 2-cyano-N-(4-fluorophenyl)-3-hydroxy-4-methylpenta-2,4-dienamide

2-cyano-N-(4-fluorophenyl)-3-hydroxy-4-methylpenta-2,4-dienamide (PubChem CID 152757527) has the molecular formula C13H11FN2O2 and a molecular weight of 246.24 g/mol. Its IUPAC name is 2-cyano-N-(4-fluorophenyl)-3-hydroxy-4-methylpenta-2,4-dienamide.

Molecular Properties

Compound Name2-cyano-N-(4-fluorophenyl)-3-hydroxy-4-methylpenta-2,4-dienamide
PubChem CID152757527
Molecular FormulaC13H11FN2O2
Molecular Weight246.24 g/mol
Exact Mass246.08
IUPAC Name2-cyano-N-(4-fluorophenyl)-3-hydroxy-4-methylpenta-2,4-dienamide
SMILESC=C(C)C(O)=C(C#N)C(=O)Nc1ccc(F)cc1
InChIInChI=1S/C13H11FN2O2/c1-8(2)12(17)11(7-15)13(18)16-10-5-3-9(14)4-6-10/h3-6,17H,1H2,2H3,(H,16,18)
InChIKeyQDVXPQHMEOGHMF-UHFFFAOYSA-N
XLogP2.68
TPSA73.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.24
LogP ≤ 52.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'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

2-cyano-N-(4-cyanophenyl)-3-hydroxy-4-methylpenta-2,4-dienamide
CID 152757521
(Z)-2-cyano-3-(4-fluoroanilino)but-2-enoic acid
CID 134264137
2-cyano-3-hydroxy-4-methyl-N-[3-(trifluoromethyl)phenyl]penta-2,4-dienamide
CID 152757522
N-(4-tert-butylphenyl)-2-cyano-3-hydroxybut-2-enamide
CID 67933363
(Z)-2-cyano-3-hydroxy-N-[4-(trifluoromethyl)phenyl]but-2-enamide
CID 54684141
(Z)-2-cyano-3-hydroxy-N-[4-(trifluoromethyl)phenyl]but-2-enamide;ethane
CID 143933354
(Z)-3-anilino-2-cyano-N-(4-fluorophenyl)prop-2-enamide
CID 108851908
2-cyano-N-(4-fluorophenyl)-2-methylpropanamide
CID 60778732
2-[[(Z)-2-cyano-3-(4-fluoroanilino)-3-oxoprop-1-enyl]amino]propanoic acid
CID 108851831
N-(4-cyanophenyl)-2-methylprop-2-enamide;molecular hydrogen
CID 142912025
4-[[(Z)-2-cyano-3-(4-fluoroanilino)prop-2-enoyl]amino]benzoic acid
CID 108823231
(Z)-2-cyano-N-[4-(1-cycloprop-2-en-1-yl-1-fluoroethyl)phenyl]-3-hydroxybut-2-enamide
CID 163635628

Frequently Asked Questions

What is the IUPAC name of 2-cyano-N-(4-fluorophenyl)-3-hydroxy-4-methylpenta-2,4-dienamide?
The IUPAC name of 2-cyano-N-(4-fluorophenyl)-3-hydroxy-4-methylpenta-2,4-dienamide (CID 152757527) is 2-cyano-N-(4-fluorophenyl)-3-hydroxy-4-methylpenta-2,4-dienamide.
What is the SMILES notation for 2-cyano-N-(4-fluorophenyl)-3-hydroxy-4-methylpenta-2,4-dienamide?
The canonical SMILES for 2-cyano-N-(4-fluorophenyl)-3-hydroxy-4-methylpenta-2,4-dienamide is C=C(C)C(O)=C(C#N)C(=O)Nc1ccc(F)cc1.
What is the InChIKey of 2-cyano-N-(4-fluorophenyl)-3-hydroxy-4-methylpenta-2,4-dienamide?
The InChIKey is QDVXPQHMEOGHMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11FN2O2/c1-8(2)12(17)11(7-15)13(18)16-10-5-3-9(14)4-6-10/h3-6,17H,1H2,2H3,(H,16,18).
What are the key properties of 2-cyano-N-(4-fluorophenyl)-3-hydroxy-4-methylpenta-2,4-dienamide?
2-cyano-N-(4-fluorophenyl)-3-hydroxy-4-methylpenta-2,4-dienamide has a molecular weight of 246.24 g/mol, XLogP of 2.68, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyano-N-(4-fluorophenyl)-3-hydroxy-4-methylpenta-2,4-dienamide is sourced from PubChem (CID 152757527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).