3-[2-[1-[2-(4-fluorophenoxy)ethoxy]naphthalen-2-yl]-2-oxoethyl]thiolane-3-carboxylic acid

C25H23FO5S — CID 71134744

IUPAC3-[2-[1-[2-(4-fluorophenoxy)ethoxy]naphthalen-2-yl]-2-oxoethyl]thiolane-3-carboxylic acid
SMILESO=C(CC1(C(=O)O)CCSC1)c1ccc2ccccc2c1OCCOc1ccc(F)cc1
InChIInChI=1S/C25H23FO5S/c26-18-6-8-19(9-7-18)30-12-13-31-23-20-4-2-1-3-17(20)5-10-21(23)22(27)15-25(24(28)29)11-14-32-16-25/h1-10H,11-16H2,(H,28,29)
InChIKeyVFOJJLGPDLFAOA-UHFFFAOYSA-N
MW454.52 g/mol
LogP5.22
Rot. Bonds9

About 3-[2-[1-[2-(4-fluorophenoxy)ethoxy]naphthalen-2-yl]-2-oxoethyl]thiolane-3-carboxylic acid

3-[2-[1-[2-(4-fluorophenoxy)ethoxy]naphthalen-2-yl]-2-oxoethyl]thiolane-3-carboxylic acid (PubChem CID 71134744) has the molecular formula C25H23FO5S and a molecular weight of 454.52 g/mol. Its IUPAC name is 3-[2-[1-[2-(4-fluorophenoxy)ethoxy]naphthalen-2-yl]-2-oxoethyl]thiolane-3-carboxylic acid.

Molecular Properties

Compound Name3-[2-[1-[2-(4-fluorophenoxy)ethoxy]naphthalen-2-yl]-2-oxoethyl]thiolane-3-carboxylic acid
PubChem CID71134744
Molecular FormulaC25H23FO5S
Molecular Weight454.52 g/mol
Exact Mass454.13
IUPAC Name3-[2-[1-[2-(4-fluorophenoxy)ethoxy]naphthalen-2-yl]-2-oxoethyl]thiolane-3-carboxylic acid
SMILESO=C(CC1(C(=O)O)CCSC1)c1ccc2ccccc2c1OCCOc1ccc(F)cc1
InChIInChI=1S/C25H23FO5S/c26-18-6-8-19(9-7-18)30-12-13-31-23-20-4-2-1-3-17(20)5-10-21(23)22(27)15-25(24(28)29)11-14-32-16-25/h1-10H,11-16H2,(H,28,29)
InChIKeyVFOJJLGPDLFAOA-UHFFFAOYSA-N
XLogP5.22
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.52
LogP ≤ 55.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 3-[2-[1-[2-(4-fluorophenoxy)ethoxy]naphthalen-2-yl]-2-oxoethyl]thiolane-3-carboxylic acid?
The IUPAC name of 3-[2-[1-[2-(4-fluorophenoxy)ethoxy]naphthalen-2-yl]-2-oxoethyl]thiolane-3-carboxylic acid (CID 71134744) is 3-[2-[1-[2-(4-fluorophenoxy)ethoxy]naphthalen-2-yl]-2-oxoethyl]thiolane-3-carboxylic acid.
What is the SMILES notation for 3-[2-[1-[2-(4-fluorophenoxy)ethoxy]naphthalen-2-yl]-2-oxoethyl]thiolane-3-carboxylic acid?
The canonical SMILES for 3-[2-[1-[2-(4-fluorophenoxy)ethoxy]naphthalen-2-yl]-2-oxoethyl]thiolane-3-carboxylic acid is O=C(CC1(C(=O)O)CCSC1)c1ccc2ccccc2c1OCCOc1ccc(F)cc1.
What is the InChIKey of 3-[2-[1-[2-(4-fluorophenoxy)ethoxy]naphthalen-2-yl]-2-oxoethyl]thiolane-3-carboxylic acid?
The InChIKey is VFOJJLGPDLFAOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23FO5S/c26-18-6-8-19(9-7-18)30-12-13-31-23-20-4-2-1-3-17(20)5-10-21(23)22(27)15-25(24(28)29)11-14-32-16-25/h1-10H,11-16H2,(H,28,29).
What are the key properties of 3-[2-[1-[2-(4-fluorophenoxy)ethoxy]naphthalen-2-yl]-2-oxoethyl]thiolane-3-carboxylic acid?
3-[2-[1-[2-(4-fluorophenoxy)ethoxy]naphthalen-2-yl]-2-oxoethyl]thiolane-3-carboxylic acid has a molecular weight of 454.52 g/mol, XLogP of 5.22, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[1-[2-(4-fluorophenoxy)ethoxy]naphthalen-2-yl]-2-oxoethyl]thiolane-3-carboxylic acid is sourced from PubChem (CID 71134744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).