propyl 4-(3-cyano-4-fluorophenyl)-4-oxobutanoate

C14H14FNO3 — CID 107936549

IUPACpropyl 4-(3-cyano-4-fluorophenyl)-4-oxobutanoate
SMILESCCCOC(=O)CCC(=O)c1ccc(F)c(C#N)c1
InChIInChI=1S/C14H14FNO3/c1-2-7-19-14(18)6-5-13(17)10-3-4-12(15)11(8-10)9-16/h3-4,8H,2,5-7H2,1H3
InChIKeyAFGXTYRLJKKVBA-UHFFFAOYSA-N
MW263.27 g/mol
LogP2.61
Rot. Bonds6

About propyl 4-(3-cyano-4-fluorophenyl)-4-oxobutanoate

propyl 4-(3-cyano-4-fluorophenyl)-4-oxobutanoate (PubChem CID 107936549) has the molecular formula C14H14FNO3 and a molecular weight of 263.27 g/mol. Its IUPAC name is propyl 4-(3-cyano-4-fluorophenyl)-4-oxobutanoate.

Molecular Properties

Compound Namepropyl 4-(3-cyano-4-fluorophenyl)-4-oxobutanoate
PubChem CID107936549
Molecular FormulaC14H14FNO3
Molecular Weight263.27 g/mol
Exact Mass263.10
IUPAC Namepropyl 4-(3-cyano-4-fluorophenyl)-4-oxobutanoate
SMILESCCCOC(=O)CCC(=O)c1ccc(F)c(C#N)c1
InChIInChI=1S/C14H14FNO3/c1-2-7-19-14(18)6-5-13(17)10-3-4-12(15)11(8-10)9-16/h3-4,8H,2,5-7H2,1H3
InChIKeyAFGXTYRLJKKVBA-UHFFFAOYSA-N
XLogP2.61
TPSA67.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.27
LogP ≤ 52.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

Ethyl 4-oxo-4-phenylbutyrate
CID 80451
Ethyl 3-(4-Cyanophenyl)-3-oxopropionate
CID 2757969
Methyl 3-(4-cyanophenyl)-3-oxopropanoate
CID 2757970
Ethyl 4-(4-cyanophenyl)-2,4-dioxobutanoate
CID 10538314
Methyl 4-(4-cyanophenyl)-2,4-dioxobutanoate
CID 43118997
4-[3-(2-Cyano-ethyl)-phenyl]-2,4-dioxo-butyric acid
CID 503636
Benzenebutanoic acid, a-methyl-g-oxo-, ethyl ester
CID 243792
4-(4-Fluoro-3-methylphenyl)-4-oxobutanoic acid
CID 6485443
4-Oxo-4-phenylbutyric acid, butyl ester
CID 12510434
Ethyl alpha,gamma-dioxo-3-(trifluoromethyl)benzenebutanoate
CID 13370511
4-Ethoxy-1-(4-fluorophenyl)butan-1-one
CID 43793509
Ethyl 2-(3-cyanophenyl)-2,2-difluoroacetate
CID 62395556

Frequently Asked Questions

What is the IUPAC name of propyl 4-(3-cyano-4-fluorophenyl)-4-oxobutanoate?
The IUPAC name of propyl 4-(3-cyano-4-fluorophenyl)-4-oxobutanoate (CID 107936549) is propyl 4-(3-cyano-4-fluorophenyl)-4-oxobutanoate.
What is the SMILES notation for propyl 4-(3-cyano-4-fluorophenyl)-4-oxobutanoate?
The canonical SMILES for propyl 4-(3-cyano-4-fluorophenyl)-4-oxobutanoate is CCCOC(=O)CCC(=O)c1ccc(F)c(C#N)c1.
What is the InChIKey of propyl 4-(3-cyano-4-fluorophenyl)-4-oxobutanoate?
The InChIKey is AFGXTYRLJKKVBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14FNO3/c1-2-7-19-14(18)6-5-13(17)10-3-4-12(15)11(8-10)9-16/h3-4,8H,2,5-7H2,1H3.
What are the key properties of propyl 4-(3-cyano-4-fluorophenyl)-4-oxobutanoate?
propyl 4-(3-cyano-4-fluorophenyl)-4-oxobutanoate has a molecular weight of 263.27 g/mol, XLogP of 2.61, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 4-(3-cyano-4-fluorophenyl)-4-oxobutanoate is sourced from PubChem (CID 107936549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).