2-oxopropyl 3-(4-fluorophenyl)prop-2-ynoate

C12H9FO3 — CID 172809808

IUPAC2-oxopropyl 3-(4-fluorophenyl)prop-2-ynoate
SMILESCC(=O)COC(=O)C#Cc1ccc(F)cc1
InChIInChI=1S/C12H9FO3/c1-9(14)8-16-12(15)7-4-10-2-5-11(13)6-3-10/h2-3,5-6H,8H2,1H3
InChIKeySACDSCIEDOYIIE-UHFFFAOYSA-N
MW220.20 g/mol
LogP1.31
Rot. Bonds2

About 2-oxopropyl 3-(4-fluorophenyl)prop-2-ynoate

2-oxopropyl 3-(4-fluorophenyl)prop-2-ynoate (PubChem CID 172809808) has the molecular formula C12H9FO3 and a molecular weight of 220.20 g/mol. Its IUPAC name is 2-oxopropyl 3-(4-fluorophenyl)prop-2-ynoate.

Molecular Properties

Compound Name2-oxopropyl 3-(4-fluorophenyl)prop-2-ynoate
PubChem CID172809808
Molecular FormulaC12H9FO3
Molecular Weight220.20 g/mol
Exact Mass220.05
IUPAC Name2-oxopropyl 3-(4-fluorophenyl)prop-2-ynoate
SMILESCC(=O)COC(=O)C#Cc1ccc(F)cc1
InChIInChI=1S/C12H9FO3/c1-9(14)8-16-12(15)7-4-10-2-5-11(13)6-3-10/h2-3,5-6H,8H2,1H3
InChIKeySACDSCIEDOYIIE-UHFFFAOYSA-N
XLogP1.31
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.20
LogP ≤ 51.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-oxopropyl 3-(4-fluorophenyl)prop-2-ynoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[2-(4-fluorophenyl)-2-oxoethyl] 3-phenylprop-2-ynoate
CID 102518021
tert-butyl 3-(4-fluorophenyl)prop-2-ynoate
CID 165458920
ethyl 3-[4-[(2-methylpropan-2-yl)oxy]phenyl]prop-2-ynoate
CID 146002754
[2-(4-fluorophenyl)-2-oxoethyl] N-methylcarbamate
CID 144688613
ethyl 3-phenylprop-2-ynoate;tris(2,3,4,5,6-pentafluorophenyl)borane
CID 139256864
ethyl N-[4-[2-(4-fluorophenyl)ethynyl]phenyl]carbamate
CID 102582273
1-(4-ethoxyphenyl)-3-(4-fluorophenyl)prop-2-yn-1-one
CID 11380154
1,4-bis[2-(4-fluorophenyl)ethynyl]benzene
CID 4677208
CID 177486911
CID 177486911
(Z)-5-(4-fluorophenyl)-3-methylpent-2-en-4-yn-1-ol
CID 22730943
[4-[2-(4-fluorophenyl)ethynyl]phenyl] 2-methylbutanoate
CID 22976491
ethyl 3-[4-(4-ethynylphenyl)phenyl]prop-2-ynoate
CID 100983176

Frequently Asked Questions

What is the IUPAC name of 2-oxopropyl 3-(4-fluorophenyl)prop-2-ynoate?
The IUPAC name of 2-oxopropyl 3-(4-fluorophenyl)prop-2-ynoate (CID 172809808) is 2-oxopropyl 3-(4-fluorophenyl)prop-2-ynoate.
What is the SMILES notation for 2-oxopropyl 3-(4-fluorophenyl)prop-2-ynoate?
The canonical SMILES for 2-oxopropyl 3-(4-fluorophenyl)prop-2-ynoate is CC(=O)COC(=O)C#Cc1ccc(F)cc1.
What is the InChIKey of 2-oxopropyl 3-(4-fluorophenyl)prop-2-ynoate?
The InChIKey is SACDSCIEDOYIIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9FO3/c1-9(14)8-16-12(15)7-4-10-2-5-11(13)6-3-10/h2-3,5-6H,8H2,1H3.
What are the key properties of 2-oxopropyl 3-(4-fluorophenyl)prop-2-ynoate?
2-oxopropyl 3-(4-fluorophenyl)prop-2-ynoate has a molecular weight of 220.20 g/mol, XLogP of 1.31, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-oxopropyl 3-(4-fluorophenyl)prop-2-ynoate is sourced from PubChem (CID 172809808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).