3-ethoxy-3-[4-[(3-fluorophenyl)methoxy]phenyl]propanoic acid

C18H19FO4 — CID 122185435

IUPAC3-ethoxy-3-[4-[(3-fluorophenyl)methoxy]phenyl]propanoic acid
SMILESCCOC(CC(=O)O)c1ccc(OCc2cccc(F)c2)cc1
InChIInChI=1S/C18H19FO4/c1-2-22-17(11-18(20)21)14-6-8-16(9-7-14)23-12-13-4-3-5-15(19)10-13/h3-10,17H,2,11-12H2,1H3,(H,20,21)
InChIKeyQEBGHCQEFGYEED-UHFFFAOYSA-N
MW318.34 g/mol
LogP3.96
Rot. Bonds8

About 3-ethoxy-3-[4-[(3-fluorophenyl)methoxy]phenyl]propanoic acid

3-ethoxy-3-[4-[(3-fluorophenyl)methoxy]phenyl]propanoic acid (PubChem CID 122185435) has the molecular formula C18H19FO4 and a molecular weight of 318.34 g/mol. Its IUPAC name is 3-ethoxy-3-[4-[(3-fluorophenyl)methoxy]phenyl]propanoic acid.

Molecular Properties

Compound Name3-ethoxy-3-[4-[(3-fluorophenyl)methoxy]phenyl]propanoic acid
PubChem CID122185435
Molecular FormulaC18H19FO4
Molecular Weight318.34 g/mol
Exact Mass318.13
IUPAC Name3-ethoxy-3-[4-[(3-fluorophenyl)methoxy]phenyl]propanoic acid
SMILESCCOC(CC(=O)O)c1ccc(OCc2cccc(F)c2)cc1
InChIInChI=1S/C18H19FO4/c1-2-22-17(11-18(20)21)14-6-8-16(9-7-14)23-12-13-4-3-5-15(19)10-13/h3-10,17H,2,11-12H2,1H3,(H,20,21)
InChIKeyQEBGHCQEFGYEED-UHFFFAOYSA-N
XLogP3.96
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.34
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-ethoxy-3-[4-[(3-fluorophenyl)methoxy]phenyl]propanoic acid?
The IUPAC name of 3-ethoxy-3-[4-[(3-fluorophenyl)methoxy]phenyl]propanoic acid (CID 122185435) is 3-ethoxy-3-[4-[(3-fluorophenyl)methoxy]phenyl]propanoic acid.
What is the SMILES notation for 3-ethoxy-3-[4-[(3-fluorophenyl)methoxy]phenyl]propanoic acid?
The canonical SMILES for 3-ethoxy-3-[4-[(3-fluorophenyl)methoxy]phenyl]propanoic acid is CCOC(CC(=O)O)c1ccc(OCc2cccc(F)c2)cc1.
What is the InChIKey of 3-ethoxy-3-[4-[(3-fluorophenyl)methoxy]phenyl]propanoic acid?
The InChIKey is QEBGHCQEFGYEED-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19FO4/c1-2-22-17(11-18(20)21)14-6-8-16(9-7-14)23-12-13-4-3-5-15(19)10-13/h3-10,17H,2,11-12H2,1H3,(H,20,21).
What are the key properties of 3-ethoxy-3-[4-[(3-fluorophenyl)methoxy]phenyl]propanoic acid?
3-ethoxy-3-[4-[(3-fluorophenyl)methoxy]phenyl]propanoic acid has a molecular weight of 318.34 g/mol, XLogP of 3.96, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethoxy-3-[4-[(3-fluorophenyl)methoxy]phenyl]propanoic acid is sourced from PubChem (CID 122185435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).