ethyl [3-(4-fluoro-2-methylphenoxy)-6-phenyl-3,6-dihydro-2H-pyran-2-yl]methyl carbonate

C22H23FO5 — CID 16758942

IUPACethyl [3-(4-fluoro-2-methylphenoxy)-6-phenyl-3,6-dihydro-2H-pyran-2-yl]methyl carbonate
SMILESCCOC(=O)OCC1OC(c2ccccc2)C=CC1Oc1ccc(F)cc1C
InChIInChI=1S/C22H23FO5/c1-3-25-22(24)26-14-21-20(27-18-10-9-17(23)13-15(18)2)12-11-19(28-21)16-7-5-4-6-8-16/h4-13,19-21H,3,14H2,1-2H3
InChIKeyJLORJGVBMNPFGV-UHFFFAOYSA-N
MW386.42 g/mol
LogP4.75
Rot. Bonds6

About ethyl [3-(4-fluoro-2-methylphenoxy)-6-phenyl-3,6-dihydro-2H-pyran-2-yl]methyl carbonate

ethyl [3-(4-fluoro-2-methylphenoxy)-6-phenyl-3,6-dihydro-2H-pyran-2-yl]methyl carbonate (PubChem CID 16758942) has the molecular formula C22H23FO5 and a molecular weight of 386.42 g/mol. Its IUPAC name is ethyl [3-(4-fluoro-2-methylphenoxy)-6-phenyl-3,6-dihydro-2H-pyran-2-yl]methyl carbonate.

Molecular Properties

Compound Nameethyl [3-(4-fluoro-2-methylphenoxy)-6-phenyl-3,6-dihydro-2H-pyran-2-yl]methyl carbonate
PubChem CID16758942
Molecular FormulaC22H23FO5
Molecular Weight386.42 g/mol
Exact Mass386.15
IUPAC Nameethyl [3-(4-fluoro-2-methylphenoxy)-6-phenyl-3,6-dihydro-2H-pyran-2-yl]methyl carbonate
SMILESCCOC(=O)OCC1OC(c2ccccc2)C=CC1Oc1ccc(F)cc1C
InChIInChI=1S/C22H23FO5/c1-3-25-22(24)26-14-21-20(27-18-10-9-17(23)13-15(18)2)12-11-19(28-21)16-7-5-4-6-8-16/h4-13,19-21H,3,14H2,1-2H3
InChIKeyJLORJGVBMNPFGV-UHFFFAOYSA-N
XLogP4.75
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.42
LogP ≤ 54.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl [3-(4-fluoro-2-methylphenoxy)-6-phenyl-3,6-dihydro-2H-pyran-2-yl]methyl carbonate?
The IUPAC name of ethyl [3-(4-fluoro-2-methylphenoxy)-6-phenyl-3,6-dihydro-2H-pyran-2-yl]methyl carbonate (CID 16758942) is ethyl [3-(4-fluoro-2-methylphenoxy)-6-phenyl-3,6-dihydro-2H-pyran-2-yl]methyl carbonate.
What is the SMILES notation for ethyl [3-(4-fluoro-2-methylphenoxy)-6-phenyl-3,6-dihydro-2H-pyran-2-yl]methyl carbonate?
The canonical SMILES for ethyl [3-(4-fluoro-2-methylphenoxy)-6-phenyl-3,6-dihydro-2H-pyran-2-yl]methyl carbonate is CCOC(=O)OCC1OC(c2ccccc2)C=CC1Oc1ccc(F)cc1C.
What is the InChIKey of ethyl [3-(4-fluoro-2-methylphenoxy)-6-phenyl-3,6-dihydro-2H-pyran-2-yl]methyl carbonate?
The InChIKey is JLORJGVBMNPFGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23FO5/c1-3-25-22(24)26-14-21-20(27-18-10-9-17(23)13-15(18)2)12-11-19(28-21)16-7-5-4-6-8-16/h4-13,19-21H,3,14H2,1-2H3.
What are the key properties of ethyl [3-(4-fluoro-2-methylphenoxy)-6-phenyl-3,6-dihydro-2H-pyran-2-yl]methyl carbonate?
ethyl [3-(4-fluoro-2-methylphenoxy)-6-phenyl-3,6-dihydro-2H-pyran-2-yl]methyl carbonate has a molecular weight of 386.42 g/mol, XLogP of 4.75, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl [3-(4-fluoro-2-methylphenoxy)-6-phenyl-3,6-dihydro-2H-pyran-2-yl]methyl carbonate is sourced from PubChem (CID 16758942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).