methyl 4-[[1-[6-(4-fluorophenyl)hexyl]-2-oxoazetidin-3-yl]sulfanylmethyl]benzoate

C24H28FNO3S — CID 19605372

IUPACmethyl 4-[[1-[6-(4-fluorophenyl)hexyl]-2-oxoazetidin-3-yl]sulfanylmethyl]benzoate
SMILESCOC(=O)c1ccc(CSC2CN(CCCCCCc3ccc(F)cc3)C2=O)cc1
InChIInChI=1S/C24H28FNO3S/c1-29-24(28)20-11-7-19(8-12-20)17-30-22-16-26(23(22)27)15-5-3-2-4-6-18-9-13-21(25)14-10-18/h7-14,22H,2-6,15-17H2,1H3
InChIKeyZICCGFQRVLSVIX-UHFFFAOYSA-N
MW429.56 g/mol
LogP4.86
Rot. Bonds11

About methyl 4-[[1-[6-(4-fluorophenyl)hexyl]-2-oxoazetidin-3-yl]sulfanylmethyl]benzoate

methyl 4-[[1-[6-(4-fluorophenyl)hexyl]-2-oxoazetidin-3-yl]sulfanylmethyl]benzoate (PubChem CID 19605372) has the molecular formula C24H28FNO3S and a molecular weight of 429.56 g/mol. Its IUPAC name is methyl 4-[[1-[6-(4-fluorophenyl)hexyl]-2-oxoazetidin-3-yl]sulfanylmethyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[1-[6-(4-fluorophenyl)hexyl]-2-oxoazetidin-3-yl]sulfanylmethyl]benzoate
PubChem CID19605372
Molecular FormulaC24H28FNO3S
Molecular Weight429.56 g/mol
Exact Mass429.18
IUPAC Namemethyl 4-[[1-[6-(4-fluorophenyl)hexyl]-2-oxoazetidin-3-yl]sulfanylmethyl]benzoate
SMILESCOC(=O)c1ccc(CSC2CN(CCCCCCc3ccc(F)cc3)C2=O)cc1
InChIInChI=1S/C24H28FNO3S/c1-29-24(28)20-11-7-19(8-12-20)17-30-22-16-26(23(22)27)15-5-3-2-4-6-18-9-13-21(25)14-10-18/h7-14,22H,2-6,15-17H2,1H3
InChIKeyZICCGFQRVLSVIX-UHFFFAOYSA-N
XLogP4.86
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.56
LogP ≤ 54.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 4-[[1-[6-(4-fluorophenyl)hexyl]-2-oxoazetidin-3-yl]sulfanylmethyl]benzoate?
The IUPAC name of methyl 4-[[1-[6-(4-fluorophenyl)hexyl]-2-oxoazetidin-3-yl]sulfanylmethyl]benzoate (CID 19605372) is methyl 4-[[1-[6-(4-fluorophenyl)hexyl]-2-oxoazetidin-3-yl]sulfanylmethyl]benzoate.
What is the SMILES notation for methyl 4-[[1-[6-(4-fluorophenyl)hexyl]-2-oxoazetidin-3-yl]sulfanylmethyl]benzoate?
The canonical SMILES for methyl 4-[[1-[6-(4-fluorophenyl)hexyl]-2-oxoazetidin-3-yl]sulfanylmethyl]benzoate is COC(=O)c1ccc(CSC2CN(CCCCCCc3ccc(F)cc3)C2=O)cc1.
What is the InChIKey of methyl 4-[[1-[6-(4-fluorophenyl)hexyl]-2-oxoazetidin-3-yl]sulfanylmethyl]benzoate?
The InChIKey is ZICCGFQRVLSVIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28FNO3S/c1-29-24(28)20-11-7-19(8-12-20)17-30-22-16-26(23(22)27)15-5-3-2-4-6-18-9-13-21(25)14-10-18/h7-14,22H,2-6,15-17H2,1H3.
What are the key properties of methyl 4-[[1-[6-(4-fluorophenyl)hexyl]-2-oxoazetidin-3-yl]sulfanylmethyl]benzoate?
methyl 4-[[1-[6-(4-fluorophenyl)hexyl]-2-oxoazetidin-3-yl]sulfanylmethyl]benzoate has a molecular weight of 429.56 g/mol, XLogP of 4.86, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[1-[6-(4-fluorophenyl)hexyl]-2-oxoazetidin-3-yl]sulfanylmethyl]benzoate is sourced from PubChem (CID 19605372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).