ethyl 3-(4-fluorophenyl)-3-oxopropanoate;propane

C14H19FO3 — CID 174275035

IUPACethyl 3-(4-fluorophenyl)-3-oxopropanoate;propane
SMILESCCC.CCOC(=O)CC(=O)c1ccc(F)cc1
InChIInChI=1S/C11H11FO3.C3H8/c1-2-15-11(14)7-10(13)8-3-5-9(12)6-4-8;1-3-2/h3-6H,2,7H2,1H3;3H2,1-2H3
InChIKeyNDVYKXVQSZGSCN-UHFFFAOYSA-N
MW254.30 g/mol
LogP3.38
Rot. Bonds4

About ethyl 3-(4-fluorophenyl)-3-oxopropanoate;propane

ethyl 3-(4-fluorophenyl)-3-oxopropanoate;propane (PubChem CID 174275035) has the molecular formula C14H19FO3 and a molecular weight of 254.30 g/mol. Its IUPAC name is ethyl 3-(4-fluorophenyl)-3-oxopropanoate;propane.

Molecular Properties

Compound Nameethyl 3-(4-fluorophenyl)-3-oxopropanoate;propane
PubChem CID174275035
Molecular FormulaC14H19FO3
Molecular Weight254.30 g/mol
Exact Mass254.13
IUPAC Nameethyl 3-(4-fluorophenyl)-3-oxopropanoate;propane
SMILESCCC.CCOC(=O)CC(=O)c1ccc(F)cc1
InChIInChI=1S/C11H11FO3.C3H8/c1-2-15-11(14)7-10(13)8-3-5-9(12)6-4-8;1-3-2/h3-6H,2,7H2,1H3;3H2,1-2H3
InChIKeyNDVYKXVQSZGSCN-UHFFFAOYSA-N
XLogP3.38
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.30
LogP ≤ 53.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze ethyl 3-(4-fluorophenyl)-3-oxopropanoate;propane 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

ethyl 3-[4-(hydroxymethoxy)phenyl]-3-oxopropanoate
CID 163297942
CID 6332799
CID 6332799
ethyl 3-(3-ethoxy-4-fluorophenyl)-3-oxopropanoate
CID 90110270
ethyl 3-(4-bromo-3-fluorophenyl)-3-oxopropanoate
CID 53404614
ethyl 3-oxo-3-(4-propoxyphenyl)propanoate
CID 10682113
ethyl 3-[4-[(2-methylpropan-2-yl)oxy]phenyl]-3-oxopropanoate
CID 22308842
ethyl 2-[4-[[1-amino-3-(4-fluorophenyl)-3-oxopropylidene]amino]phenyl]acetate
CID 58608682
ethyl 3-(4-methoxyphenyl)-3-oxopropanoate;1-(4-methoxyphenyl)ethanone
CID 158865973
ethyl 3-(ethylamino)-4-(4-fluorophenyl)-4-oxobutanoate
CID 82322076
ethyl 2-[3-(4-fluorophenyl)-3-oxopropyl]sulfonylacetate
CID 64635409
ethyl 4-fluorobenzoate;hydrochloride
CID 175130638
ethyl 3-(N-amino-4-fluoroanilino)-3-oxopropanoate
CID 154456098

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(4-fluorophenyl)-3-oxopropanoate;propane?
The IUPAC name of ethyl 3-(4-fluorophenyl)-3-oxopropanoate;propane (CID 174275035) is ethyl 3-(4-fluorophenyl)-3-oxopropanoate;propane.
What is the SMILES notation for ethyl 3-(4-fluorophenyl)-3-oxopropanoate;propane?
The canonical SMILES for ethyl 3-(4-fluorophenyl)-3-oxopropanoate;propane is CCC.CCOC(=O)CC(=O)c1ccc(F)cc1.
What is the InChIKey of ethyl 3-(4-fluorophenyl)-3-oxopropanoate;propane?
The InChIKey is NDVYKXVQSZGSCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11FO3.C3H8/c1-2-15-11(14)7-10(13)8-3-5-9(12)6-4-8;1-3-2/h3-6H,2,7H2,1H3;3H2,1-2H3.
What are the key properties of ethyl 3-(4-fluorophenyl)-3-oxopropanoate;propane?
ethyl 3-(4-fluorophenyl)-3-oxopropanoate;propane has a molecular weight of 254.30 g/mol, XLogP of 3.38, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(4-fluorophenyl)-3-oxopropanoate;propane is sourced from PubChem (CID 174275035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).