ethyl 2-(4-fluorophenoxy)-3-[4-[2-(oxan-2-yloxy)ethoxy]phenyl]propanoate

C24H29FO6 — CID 18625796

IUPACethyl 2-(4-fluorophenoxy)-3-[4-[2-(oxan-2-yloxy)ethoxy]phenyl]propanoate
SMILESCCOC(=O)C(Cc1ccc(OCCOC2CCCCO2)cc1)Oc1ccc(F)cc1
InChIInChI=1S/C24H29FO6/c1-2-27-24(26)22(31-21-12-8-19(25)9-13-21)17-18-6-10-20(11-7-18)28-15-16-30-23-5-3-4-14-29-23/h6-13,22-23H,2-5,14-17H2,1H3
InChIKeyKTKFACVZNGNQSQ-UHFFFAOYSA-N
MW432.49 g/mol
LogP4.30
Rot. Bonds11

About ethyl 2-(4-fluorophenoxy)-3-[4-[2-(oxan-2-yloxy)ethoxy]phenyl]propanoate

ethyl 2-(4-fluorophenoxy)-3-[4-[2-(oxan-2-yloxy)ethoxy]phenyl]propanoate (PubChem CID 18625796) has the molecular formula C24H29FO6 and a molecular weight of 432.49 g/mol. Its IUPAC name is ethyl 2-(4-fluorophenoxy)-3-[4-[2-(oxan-2-yloxy)ethoxy]phenyl]propanoate.

Molecular Properties

Compound Nameethyl 2-(4-fluorophenoxy)-3-[4-[2-(oxan-2-yloxy)ethoxy]phenyl]propanoate
PubChem CID18625796
Molecular FormulaC24H29FO6
Molecular Weight432.49 g/mol
Exact Mass432.19
IUPAC Nameethyl 2-(4-fluorophenoxy)-3-[4-[2-(oxan-2-yloxy)ethoxy]phenyl]propanoate
SMILESCCOC(=O)C(Cc1ccc(OCCOC2CCCCO2)cc1)Oc1ccc(F)cc1
InChIInChI=1S/C24H29FO6/c1-2-27-24(26)22(31-21-12-8-19(25)9-13-21)17-18-6-10-20(11-7-18)28-15-16-30-23-5-3-4-14-29-23/h6-13,22-23H,2-5,14-17H2,1H3
InChIKeyKTKFACVZNGNQSQ-UHFFFAOYSA-N
XLogP4.30
TPSA63.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.49
LogP ≤ 54.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(4-fluorophenoxy)-3-[4-[2-(oxan-2-yloxy)ethoxy]phenyl]propanoate?
The IUPAC name of ethyl 2-(4-fluorophenoxy)-3-[4-[2-(oxan-2-yloxy)ethoxy]phenyl]propanoate (CID 18625796) is ethyl 2-(4-fluorophenoxy)-3-[4-[2-(oxan-2-yloxy)ethoxy]phenyl]propanoate.
What is the SMILES notation for ethyl 2-(4-fluorophenoxy)-3-[4-[2-(oxan-2-yloxy)ethoxy]phenyl]propanoate?
The canonical SMILES for ethyl 2-(4-fluorophenoxy)-3-[4-[2-(oxan-2-yloxy)ethoxy]phenyl]propanoate is CCOC(=O)C(Cc1ccc(OCCOC2CCCCO2)cc1)Oc1ccc(F)cc1.
What is the InChIKey of ethyl 2-(4-fluorophenoxy)-3-[4-[2-(oxan-2-yloxy)ethoxy]phenyl]propanoate?
The InChIKey is KTKFACVZNGNQSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29FO6/c1-2-27-24(26)22(31-21-12-8-19(25)9-13-21)17-18-6-10-20(11-7-18)28-15-16-30-23-5-3-4-14-29-23/h6-13,22-23H,2-5,14-17H2,1H3.
What are the key properties of ethyl 2-(4-fluorophenoxy)-3-[4-[2-(oxan-2-yloxy)ethoxy]phenyl]propanoate?
ethyl 2-(4-fluorophenoxy)-3-[4-[2-(oxan-2-yloxy)ethoxy]phenyl]propanoate has a molecular weight of 432.49 g/mol, XLogP of 4.30, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(4-fluorophenoxy)-3-[4-[2-(oxan-2-yloxy)ethoxy]phenyl]propanoate is sourced from PubChem (CID 18625796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).