methyl 8-[4-[[5-[(4-fluorophenyl)methoxy]-4-oxopyran-2-yl]methyl]piperazin-1-yl]-8-oxooctanoate

C26H33FN2O6 — CID 46083981

IUPACmethyl 8-[4-[[5-[(4-fluorophenyl)methoxy]-4-oxopyran-2-yl]methyl]piperazin-1-yl]-8-oxooctanoate
SMILESCOC(=O)CCCCCCC(=O)N1CCN(Cc2cc(=O)c(OCc3ccc(F)cc3)co2)CC1
InChIInChI=1S/C26H33FN2O6/c1-33-26(32)7-5-3-2-4-6-25(31)29-14-12-28(13-15-29)17-22-16-23(30)24(19-34-22)35-18-20-8-10-21(27)11-9-20/h8-11,16,19H,2-7,12-15,17-18H2,1H3
InChIKeyVSAKXYCQLAEOHB-UHFFFAOYSA-N
MW488.56 g/mol
LogP3.52
Rot. Bonds12

About methyl 8-[4-[[5-[(4-fluorophenyl)methoxy]-4-oxopyran-2-yl]methyl]piperazin-1-yl]-8-oxooctanoate

methyl 8-[4-[[5-[(4-fluorophenyl)methoxy]-4-oxopyran-2-yl]methyl]piperazin-1-yl]-8-oxooctanoate (PubChem CID 46083981) has the molecular formula C26H33FN2O6 and a molecular weight of 488.56 g/mol. Its IUPAC name is methyl 8-[4-[[5-[(4-fluorophenyl)methoxy]-4-oxopyran-2-yl]methyl]piperazin-1-yl]-8-oxooctanoate.

Molecular Properties

Compound Namemethyl 8-[4-[[5-[(4-fluorophenyl)methoxy]-4-oxopyran-2-yl]methyl]piperazin-1-yl]-8-oxooctanoate
PubChem CID46083981
Molecular FormulaC26H33FN2O6
Molecular Weight488.56 g/mol
Exact Mass488.23
IUPAC Namemethyl 8-[4-[[5-[(4-fluorophenyl)methoxy]-4-oxopyran-2-yl]methyl]piperazin-1-yl]-8-oxooctanoate
SMILESCOC(=O)CCCCCCC(=O)N1CCN(Cc2cc(=O)c(OCc3ccc(F)cc3)co2)CC1
InChIInChI=1S/C26H33FN2O6/c1-33-26(32)7-5-3-2-4-6-25(31)29-14-12-28(13-15-29)17-22-16-23(30)24(19-34-22)35-18-20-8-10-21(27)11-9-20/h8-11,16,19H,2-7,12-15,17-18H2,1H3
InChIKeyVSAKXYCQLAEOHB-UHFFFAOYSA-N
XLogP3.52
TPSA89.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.56
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze methyl 8-[4-[[5-[(4-fluorophenyl)methoxy]-4-oxopyran-2-yl]methyl]piperazin-1-yl]-8-oxooctanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 8-[4-[[5-[(4-fluorophenyl)methoxy]-4-oxopyran-2-yl]methyl]piperazin-1-yl]-8-oxooctanoate?
The IUPAC name of methyl 8-[4-[[5-[(4-fluorophenyl)methoxy]-4-oxopyran-2-yl]methyl]piperazin-1-yl]-8-oxooctanoate (CID 46083981) is methyl 8-[4-[[5-[(4-fluorophenyl)methoxy]-4-oxopyran-2-yl]methyl]piperazin-1-yl]-8-oxooctanoate.
What is the SMILES notation for methyl 8-[4-[[5-[(4-fluorophenyl)methoxy]-4-oxopyran-2-yl]methyl]piperazin-1-yl]-8-oxooctanoate?
The canonical SMILES for methyl 8-[4-[[5-[(4-fluorophenyl)methoxy]-4-oxopyran-2-yl]methyl]piperazin-1-yl]-8-oxooctanoate is COC(=O)CCCCCCC(=O)N1CCN(Cc2cc(=O)c(OCc3ccc(F)cc3)co2)CC1.
What is the InChIKey of methyl 8-[4-[[5-[(4-fluorophenyl)methoxy]-4-oxopyran-2-yl]methyl]piperazin-1-yl]-8-oxooctanoate?
The InChIKey is VSAKXYCQLAEOHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33FN2O6/c1-33-26(32)7-5-3-2-4-6-25(31)29-14-12-28(13-15-29)17-22-16-23(30)24(19-34-22)35-18-20-8-10-21(27)11-9-20/h8-11,16,19H,2-7,12-15,17-18H2,1H3.
What are the key properties of methyl 8-[4-[[5-[(4-fluorophenyl)methoxy]-4-oxopyran-2-yl]methyl]piperazin-1-yl]-8-oxooctanoate?
methyl 8-[4-[[5-[(4-fluorophenyl)methoxy]-4-oxopyran-2-yl]methyl]piperazin-1-yl]-8-oxooctanoate has a molecular weight of 488.56 g/mol, XLogP of 3.52, 12 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 8-[4-[[5-[(4-fluorophenyl)methoxy]-4-oxopyran-2-yl]methyl]piperazin-1-yl]-8-oxooctanoate is sourced from PubChem (CID 46083981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).