ethyl 3-(3-ethoxy-3-oxopropyl)-5-fluorobenzoate

C14H17FO4 — CID 134645106

IUPACethyl 3-(3-ethoxy-3-oxopropyl)-5-fluorobenzoate
SMILESCCOC(=O)CCc1cc(F)cc(C(=O)OCC)c1
InChIInChI=1S/C14H17FO4/c1-3-18-13(16)6-5-10-7-11(9-12(15)8-10)14(17)19-4-2/h7-9H,3-6H2,1-2H3
InChIKeyRJPOIFMXCISYBJ-UHFFFAOYSA-N
MW268.28 g/mol
LogP2.50
Rot. Bonds6

About ethyl 3-(3-ethoxy-3-oxopropyl)-5-fluorobenzoate

ethyl 3-(3-ethoxy-3-oxopropyl)-5-fluorobenzoate (PubChem CID 134645106) has the molecular formula C14H17FO4 and a molecular weight of 268.28 g/mol. Its IUPAC name is ethyl 3-(3-ethoxy-3-oxopropyl)-5-fluorobenzoate.

Molecular Properties

Compound Nameethyl 3-(3-ethoxy-3-oxopropyl)-5-fluorobenzoate
PubChem CID134645106
Molecular FormulaC14H17FO4
Molecular Weight268.28 g/mol
Exact Mass268.11
IUPAC Nameethyl 3-(3-ethoxy-3-oxopropyl)-5-fluorobenzoate
SMILESCCOC(=O)CCc1cc(F)cc(C(=O)OCC)c1
InChIInChI=1S/C14H17FO4/c1-3-18-13(16)6-5-10-7-11(9-12(15)8-10)14(17)19-4-2/h7-9H,3-6H2,1-2H3
InChIKeyRJPOIFMXCISYBJ-UHFFFAOYSA-N
XLogP2.50
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.28
LogP ≤ 52.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 3-(3,5-difluorophenyl)propanoate
CID 15209345
ethyl 3-(3-fluoro-5-methylphenyl)propanoate
CID 79018311
ethyl 3-(3-amino-5-fluorophenyl)propanoate
CID 170909551
ethyl 3-(bromomethyl)-5-(3-methoxy-3-oxopropyl)benzoate
CID 134648734
ethyl 3-(3-methoxy-3-oxopropyl)-5-(trifluoromethyl)benzoate
CID 134644300
ethyl 3-[3-(3-ethoxy-3-oxopropyl)-5-[(4-fluorophenyl)methyl]phenyl]propanoate
CID 19962355
ethyl 3-(3-ethenyl-4,5-difluorophenyl)propanoate
CID 57470571
ethyl 3-[3-(3-ethoxy-3-oxopropyl)-5-[(4-fluorophenyl)-hydroxymethyl]phenyl]propanoate
CID 19962357
ethyl 3-[3-(3-ethoxy-3-oxopropyl)phenyl]propanoate
CID 69039070
ethyl 4-(3-ethoxy-3-oxopropyl)-3-methylsulfanylbenzoate
CID 134642317
ethyl 3,5-bis(aminomethyl)benzoate
CID 174906778
ethyl 3-[3-(3-amino-3-oxopropyl)-5-(4-fluorophenoxy)phenyl]propanoate
CID 139720628

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(3-ethoxy-3-oxopropyl)-5-fluorobenzoate?
The IUPAC name of ethyl 3-(3-ethoxy-3-oxopropyl)-5-fluorobenzoate (CID 134645106) is ethyl 3-(3-ethoxy-3-oxopropyl)-5-fluorobenzoate.
What is the SMILES notation for ethyl 3-(3-ethoxy-3-oxopropyl)-5-fluorobenzoate?
The canonical SMILES for ethyl 3-(3-ethoxy-3-oxopropyl)-5-fluorobenzoate is CCOC(=O)CCc1cc(F)cc(C(=O)OCC)c1.
What is the InChIKey of ethyl 3-(3-ethoxy-3-oxopropyl)-5-fluorobenzoate?
The InChIKey is RJPOIFMXCISYBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17FO4/c1-3-18-13(16)6-5-10-7-11(9-12(15)8-10)14(17)19-4-2/h7-9H,3-6H2,1-2H3.
What are the key properties of ethyl 3-(3-ethoxy-3-oxopropyl)-5-fluorobenzoate?
ethyl 3-(3-ethoxy-3-oxopropyl)-5-fluorobenzoate has a molecular weight of 268.28 g/mol, XLogP of 2.50, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(3-ethoxy-3-oxopropyl)-5-fluorobenzoate is sourced from PubChem (CID 134645106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).