3-ethoxy-2-[[3-(4-fluorophenoxy)phenyl]methyl]-3-oxopropanoic acid

C18H17FO5 — CID 90960676

IUPAC3-ethoxy-2-[[3-(4-fluorophenoxy)phenyl]methyl]-3-oxopropanoic acid
SMILESCCOC(=O)C(Cc1cccc(Oc2ccc(F)cc2)c1)C(=O)O
InChIInChI=1S/C18H17FO5/c1-2-23-18(22)16(17(20)21)11-12-4-3-5-15(10-12)24-14-8-6-13(19)7-9-14/h3-10,16H,2,11H2,1H3,(H,20,21)
InChIKeyDIKGJFVJNSHEFI-UHFFFAOYSA-N
MW332.33 g/mol
LogP3.42
Rot. Bonds7

About 3-ethoxy-2-[[3-(4-fluorophenoxy)phenyl]methyl]-3-oxopropanoic acid

3-ethoxy-2-[[3-(4-fluorophenoxy)phenyl]methyl]-3-oxopropanoic acid (PubChem CID 90960676) has the molecular formula C18H17FO5 and a molecular weight of 332.33 g/mol. Its IUPAC name is 3-ethoxy-2-[[3-(4-fluorophenoxy)phenyl]methyl]-3-oxopropanoic acid.

Molecular Properties

Compound Name3-ethoxy-2-[[3-(4-fluorophenoxy)phenyl]methyl]-3-oxopropanoic acid
PubChem CID90960676
Molecular FormulaC18H17FO5
Molecular Weight332.33 g/mol
Exact Mass332.11
IUPAC Name3-ethoxy-2-[[3-(4-fluorophenoxy)phenyl]methyl]-3-oxopropanoic acid
SMILESCCOC(=O)C(Cc1cccc(Oc2ccc(F)cc2)c1)C(=O)O
InChIInChI=1S/C18H17FO5/c1-2-23-18(22)16(17(20)21)11-12-4-3-5-15(10-12)24-14-8-6-13(19)7-9-14/h3-10,16H,2,11H2,1H3,(H,20,21)
InChIKeyDIKGJFVJNSHEFI-UHFFFAOYSA-N
XLogP3.42
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.33
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-ethoxy-2-[[3-(4-fluorophenoxy)phenyl]methyl]-3-oxopropanoic acid?
The IUPAC name of 3-ethoxy-2-[[3-(4-fluorophenoxy)phenyl]methyl]-3-oxopropanoic acid (CID 90960676) is 3-ethoxy-2-[[3-(4-fluorophenoxy)phenyl]methyl]-3-oxopropanoic acid.
What is the SMILES notation for 3-ethoxy-2-[[3-(4-fluorophenoxy)phenyl]methyl]-3-oxopropanoic acid?
The canonical SMILES for 3-ethoxy-2-[[3-(4-fluorophenoxy)phenyl]methyl]-3-oxopropanoic acid is CCOC(=O)C(Cc1cccc(Oc2ccc(F)cc2)c1)C(=O)O.
What is the InChIKey of 3-ethoxy-2-[[3-(4-fluorophenoxy)phenyl]methyl]-3-oxopropanoic acid?
The InChIKey is DIKGJFVJNSHEFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17FO5/c1-2-23-18(22)16(17(20)21)11-12-4-3-5-15(10-12)24-14-8-6-13(19)7-9-14/h3-10,16H,2,11H2,1H3,(H,20,21).
What are the key properties of 3-ethoxy-2-[[3-(4-fluorophenoxy)phenyl]methyl]-3-oxopropanoic acid?
3-ethoxy-2-[[3-(4-fluorophenoxy)phenyl]methyl]-3-oxopropanoic acid has a molecular weight of 332.33 g/mol, XLogP of 3.42, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethoxy-2-[[3-(4-fluorophenoxy)phenyl]methyl]-3-oxopropanoic acid is sourced from PubChem (CID 90960676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).