4-(3-fluoro-5-formyl-4-hydroxyphenyl)but-3-ynamide

C11H8FNO3 — CID 170473296

IUPAC4-(3-fluoro-5-formyl-4-hydroxyphenyl)but-3-ynamide
SMILESNC(=O)CC#Cc1cc(F)c(O)c(C=O)c1
InChIInChI=1S/C11H8FNO3/c12-9-5-7(2-1-3-10(13)15)4-8(6-14)11(9)16/h4-6,16H,3H2,(H2,13,15)
InChIKeyYRYFKEBQCUHHMP-UHFFFAOYSA-N
MW221.19 g/mol
LogP0.57
Rot. Bonds2

About 4-(3-fluoro-5-formyl-4-hydroxyphenyl)but-3-ynamide

4-(3-fluoro-5-formyl-4-hydroxyphenyl)but-3-ynamide (PubChem CID 170473296) has the molecular formula C11H8FNO3 and a molecular weight of 221.19 g/mol. Its IUPAC name is 4-(3-fluoro-5-formyl-4-hydroxyphenyl)but-3-ynamide.

Molecular Properties

Compound Name4-(3-fluoro-5-formyl-4-hydroxyphenyl)but-3-ynamide
PubChem CID170473296
Molecular FormulaC11H8FNO3
Molecular Weight221.19 g/mol
Exact Mass221.05
IUPAC Name4-(3-fluoro-5-formyl-4-hydroxyphenyl)but-3-ynamide
SMILESNC(=O)CC#Cc1cc(F)c(O)c(C=O)c1
InChIInChI=1S/C11H8FNO3/c12-9-5-7(2-1-3-10(13)15)4-8(6-14)11(9)16/h4-6,16H,3H2,(H2,13,15)
InChIKeyYRYFKEBQCUHHMP-UHFFFAOYSA-N
XLogP0.57
TPSA80.39 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.19
LogP ≤ 50.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(3-fluoro-5-formyl-4-hydroxyphenyl)but-3-ynamide?
The IUPAC name of 4-(3-fluoro-5-formyl-4-hydroxyphenyl)but-3-ynamide (CID 170473296) is 4-(3-fluoro-5-formyl-4-hydroxyphenyl)but-3-ynamide.
What is the SMILES notation for 4-(3-fluoro-5-formyl-4-hydroxyphenyl)but-3-ynamide?
The canonical SMILES for 4-(3-fluoro-5-formyl-4-hydroxyphenyl)but-3-ynamide is NC(=O)CC#Cc1cc(F)c(O)c(C=O)c1.
What is the InChIKey of 4-(3-fluoro-5-formyl-4-hydroxyphenyl)but-3-ynamide?
The InChIKey is YRYFKEBQCUHHMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8FNO3/c12-9-5-7(2-1-3-10(13)15)4-8(6-14)11(9)16/h4-6,16H,3H2,(H2,13,15).
What are the key properties of 4-(3-fluoro-5-formyl-4-hydroxyphenyl)but-3-ynamide?
4-(3-fluoro-5-formyl-4-hydroxyphenyl)but-3-ynamide has a molecular weight of 221.19 g/mol, XLogP of 0.57, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-fluoro-5-formyl-4-hydroxyphenyl)but-3-ynamide is sourced from PubChem (CID 170473296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).