methyl 4-(3-acetyl-4-fluorophenyl)but-3-ynoate

C13H11FO3 — CID 170469772

IUPACmethyl 4-(3-acetyl-4-fluorophenyl)but-3-ynoate
SMILESCOC(=O)CC#Cc1ccc(F)c(C(C)=O)c1
InChIInChI=1S/C13H11FO3/c1-9(15)11-8-10(6-7-12(11)14)4-3-5-13(16)17-2/h6-8H,5H2,1-2H3
InChIKeyOVVKMHYQTZYSDJ-UHFFFAOYSA-N
MW234.23 g/mol
LogP1.94
Rot. Bonds2

About methyl 4-(3-acetyl-4-fluorophenyl)but-3-ynoate

methyl 4-(3-acetyl-4-fluorophenyl)but-3-ynoate (PubChem CID 170469772) has the molecular formula C13H11FO3 and a molecular weight of 234.23 g/mol. Its IUPAC name is methyl 4-(3-acetyl-4-fluorophenyl)but-3-ynoate.

Molecular Properties

Compound Namemethyl 4-(3-acetyl-4-fluorophenyl)but-3-ynoate
PubChem CID170469772
Molecular FormulaC13H11FO3
Molecular Weight234.23 g/mol
Exact Mass234.07
IUPAC Namemethyl 4-(3-acetyl-4-fluorophenyl)but-3-ynoate
SMILESCOC(=O)CC#Cc1ccc(F)c(C(C)=O)c1
InChIInChI=1S/C13H11FO3/c1-9(15)11-8-10(6-7-12(11)14)4-3-5-13(16)17-2/h6-8H,5H2,1-2H3
InChIKeyOVVKMHYQTZYSDJ-UHFFFAOYSA-N
XLogP1.94
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.23
LogP ≤ 51.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-(3-amino-4-fluorophenyl)but-3-ynoate
CID 170469163
methyl 4-(3-fluoro-4-hydroxyphenyl)but-3-ynoate
CID 170469050
methyl 4-[4-(chloromethyl)-3-fluorophenyl]but-3-ynoate
CID 170469299
(E)-3-[2-fluoro-5-(4-methoxy-4-oxobut-1-ynyl)phenyl]prop-2-enoic acid
CID 170470305
methyl 4-(4-hydroxy-3-methylphenyl)but-3-ynoate
CID 170469065
methyl 4-(4-hydroxyphenyl)but-3-ynoate
CID 170468889
methyl 4-[3-amino-4-(trifluoromethyl)phenyl]but-3-ynoate
CID 170470102
methyl 4-(3-methyl-4-nitrophenyl)but-3-ynoate
CID 170469922
methyl 4-(4-ethylphenyl)but-3-ynoate
CID 170469002
methyl 4-fluoro-3-(4-methoxy-4-oxobut-1-ynyl)benzoate
CID 170469999
methyl 4-(3-cyano-4-methoxyphenyl)but-3-ynoate
CID 170469935
methyl 4-(3-cyano-4-hydroxyphenyl)but-3-ynoate
CID 170469559

Frequently Asked Questions

What is the IUPAC name of methyl 4-(3-acetyl-4-fluorophenyl)but-3-ynoate?
The IUPAC name of methyl 4-(3-acetyl-4-fluorophenyl)but-3-ynoate (CID 170469772) is methyl 4-(3-acetyl-4-fluorophenyl)but-3-ynoate.
What is the SMILES notation for methyl 4-(3-acetyl-4-fluorophenyl)but-3-ynoate?
The canonical SMILES for methyl 4-(3-acetyl-4-fluorophenyl)but-3-ynoate is COC(=O)CC#Cc1ccc(F)c(C(C)=O)c1.
What is the InChIKey of methyl 4-(3-acetyl-4-fluorophenyl)but-3-ynoate?
The InChIKey is OVVKMHYQTZYSDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11FO3/c1-9(15)11-8-10(6-7-12(11)14)4-3-5-13(16)17-2/h6-8H,5H2,1-2H3.
What are the key properties of methyl 4-(3-acetyl-4-fluorophenyl)but-3-ynoate?
methyl 4-(3-acetyl-4-fluorophenyl)but-3-ynoate has a molecular weight of 234.23 g/mol, XLogP of 1.94, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(3-acetyl-4-fluorophenyl)but-3-ynoate is sourced from PubChem (CID 170469772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).