methyl 7-[2-[3-(4-fluorophenoxy)-2-hydroxypropyl]sulfanyl-5-oxocyclopent-3-en-1-yl]-2-methylheptanoate

C23H31FO5S — CID 57278524

IUPACmethyl 7-[2-[3-(4-fluorophenoxy)-2-hydroxypropyl]sulfanyl-5-oxocyclopent-3-en-1-yl]-2-methylheptanoate
SMILESCOC(=O)C(C)CCCCCC1C(=O)C=CC1SCC(O)COc1ccc(F)cc1
InChIInChI=1S/C23H31FO5S/c1-16(23(27)28-2)6-4-3-5-7-20-21(26)12-13-22(20)30-15-18(25)14-29-19-10-8-17(24)9-11-19/h8-13,16,18,20,22,25H,3-7,14-15H2,1-2H3
InChIKeyHOZCPMVLLDLHAS-UHFFFAOYSA-N
MW438.56 g/mol
LogP4.18
Rot. Bonds13

About methyl 7-[2-[3-(4-fluorophenoxy)-2-hydroxypropyl]sulfanyl-5-oxocyclopent-3-en-1-yl]-2-methylheptanoate

methyl 7-[2-[3-(4-fluorophenoxy)-2-hydroxypropyl]sulfanyl-5-oxocyclopent-3-en-1-yl]-2-methylheptanoate (PubChem CID 57278524) has the molecular formula C23H31FO5S and a molecular weight of 438.56 g/mol. Its IUPAC name is methyl 7-[2-[3-(4-fluorophenoxy)-2-hydroxypropyl]sulfanyl-5-oxocyclopent-3-en-1-yl]-2-methylheptanoate.

Molecular Properties

Compound Namemethyl 7-[2-[3-(4-fluorophenoxy)-2-hydroxypropyl]sulfanyl-5-oxocyclopent-3-en-1-yl]-2-methylheptanoate
PubChem CID57278524
Molecular FormulaC23H31FO5S
Molecular Weight438.56 g/mol
Exact Mass438.19
IUPAC Namemethyl 7-[2-[3-(4-fluorophenoxy)-2-hydroxypropyl]sulfanyl-5-oxocyclopent-3-en-1-yl]-2-methylheptanoate
SMILESCOC(=O)C(C)CCCCCC1C(=O)C=CC1SCC(O)COc1ccc(F)cc1
InChIInChI=1S/C23H31FO5S/c1-16(23(27)28-2)6-4-3-5-7-20-21(26)12-13-22(20)30-15-18(25)14-29-19-10-8-17(24)9-11-19/h8-13,16,18,20,22,25H,3-7,14-15H2,1-2H3
InChIKeyHOZCPMVLLDLHAS-UHFFFAOYSA-N
XLogP4.18
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.56
LogP ≤ 54.18
H-Bond Donors ≤ 51
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 methyl 7-[2-[3-(4-fluorophenoxy)-2-hydroxypropyl]sulfanyl-5-oxocyclopent-3-en-1-yl]-2-methylheptanoate?
The IUPAC name of methyl 7-[2-[3-(4-fluorophenoxy)-2-hydroxypropyl]sulfanyl-5-oxocyclopent-3-en-1-yl]-2-methylheptanoate (CID 57278524) is methyl 7-[2-[3-(4-fluorophenoxy)-2-hydroxypropyl]sulfanyl-5-oxocyclopent-3-en-1-yl]-2-methylheptanoate.
What is the SMILES notation for methyl 7-[2-[3-(4-fluorophenoxy)-2-hydroxypropyl]sulfanyl-5-oxocyclopent-3-en-1-yl]-2-methylheptanoate?
The canonical SMILES for methyl 7-[2-[3-(4-fluorophenoxy)-2-hydroxypropyl]sulfanyl-5-oxocyclopent-3-en-1-yl]-2-methylheptanoate is COC(=O)C(C)CCCCCC1C(=O)C=CC1SCC(O)COc1ccc(F)cc1.
What is the InChIKey of methyl 7-[2-[3-(4-fluorophenoxy)-2-hydroxypropyl]sulfanyl-5-oxocyclopent-3-en-1-yl]-2-methylheptanoate?
The InChIKey is HOZCPMVLLDLHAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31FO5S/c1-16(23(27)28-2)6-4-3-5-7-20-21(26)12-13-22(20)30-15-18(25)14-29-19-10-8-17(24)9-11-19/h8-13,16,18,20,22,25H,3-7,14-15H2,1-2H3.
What are the key properties of methyl 7-[2-[3-(4-fluorophenoxy)-2-hydroxypropyl]sulfanyl-5-oxocyclopent-3-en-1-yl]-2-methylheptanoate?
methyl 7-[2-[3-(4-fluorophenoxy)-2-hydroxypropyl]sulfanyl-5-oxocyclopent-3-en-1-yl]-2-methylheptanoate has a molecular weight of 438.56 g/mol, XLogP of 4.18, 13 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-[2-[3-(4-fluorophenoxy)-2-hydroxypropyl]sulfanyl-5-oxocyclopent-3-en-1-yl]-2-methylheptanoate is sourced from PubChem (CID 57278524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).