prop-2-enyl 4-[[1-[2-[6-(4-fluorophenyl)hexoxy]ethyl]-4-oxoazetidin-2-yl]sulfinylmethyl]benzoate

C28H34FNO5S — CID 142642819

IUPACprop-2-enyl 4-[[1-[2-[6-(4-fluorophenyl)hexoxy]ethyl]-4-oxoazetidin-2-yl]sulfinylmethyl]benzoate
SMILESC=CCOC(=O)c1ccc(CS(=O)C2CC(=O)N2CCOCCCCCCc2ccc(F)cc2)cc1
InChIInChI=1S/C28H34FNO5S/c1-2-17-35-28(32)24-12-8-23(9-13-24)21-36(33)27-20-26(31)30(27)16-19-34-18-6-4-3-5-7-22-10-14-25(29)15-11-22/h2,8-15,27H,1,3-7,16-21H2
InChIKeyMFARULHKIMWQHI-UHFFFAOYSA-N
MW515.65 g/mol
LogP4.80
Rot. Bonds16

About prop-2-enyl 4-[[1-[2-[6-(4-fluorophenyl)hexoxy]ethyl]-4-oxoazetidin-2-yl]sulfinylmethyl]benzoate

prop-2-enyl 4-[[1-[2-[6-(4-fluorophenyl)hexoxy]ethyl]-4-oxoazetidin-2-yl]sulfinylmethyl]benzoate (PubChem CID 142642819) has the molecular formula C28H34FNO5S and a molecular weight of 515.65 g/mol. Its IUPAC name is prop-2-enyl 4-[[1-[2-[6-(4-fluorophenyl)hexoxy]ethyl]-4-oxoazetidin-2-yl]sulfinylmethyl]benzoate.

Molecular Properties

Compound Nameprop-2-enyl 4-[[1-[2-[6-(4-fluorophenyl)hexoxy]ethyl]-4-oxoazetidin-2-yl]sulfinylmethyl]benzoate
PubChem CID142642819
Molecular FormulaC28H34FNO5S
Molecular Weight515.65 g/mol
Exact Mass515.21
IUPAC Nameprop-2-enyl 4-[[1-[2-[6-(4-fluorophenyl)hexoxy]ethyl]-4-oxoazetidin-2-yl]sulfinylmethyl]benzoate
SMILESC=CCOC(=O)c1ccc(CS(=O)C2CC(=O)N2CCOCCCCCCc2ccc(F)cc2)cc1
InChIInChI=1S/C28H34FNO5S/c1-2-17-35-28(32)24-12-8-23(9-13-24)21-36(33)27-20-26(31)30(27)16-19-34-18-6-4-3-5-7-22-10-14-25(29)15-11-22/h2,8-15,27H,1,3-7,16-21H2
InChIKeyMFARULHKIMWQHI-UHFFFAOYSA-N
XLogP4.80
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds16
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.65
LogP ≤ 54.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze prop-2-enyl 4-[[1-[2-[6-(4-fluorophenyl)hexoxy]ethyl]-4-oxoazetidin-2-yl]sulfinylmethyl]benzoate with MolForge

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

Launch Full Analysis

Related Compounds

4-benzylsulfinyl-1-[2-[6-(4-fluorophenyl)hexoxy]ethyl]azetidin-2-one
CID 54536292
ethyl 4-[[1-[2-[6-(4-fluorophenyl)hexoxy]ethyl]-4-oxoazetidin-2-yl]sulfanylmethyl]benzoate
CID 54315542
prop-2-enyl 4-[[1-[2-[2-(2-chlorophenyl)hexoxy]ethyl]-4-oxoazetidin-2-yl]sulfinylmethyl]benzoate
CID 54394447
prop-2-enyl 4-[[1-[1-[6-(4-fluorophenyl)hexylamino]-1-oxopropan-2-yl]-2-oxoazetidin-3-yl]sulfinylmethyl]benzoate
CID 139835318
6-(4-fluorophenyl)hexyl 2-(2-methylsulfanyl-4-oxoazetidin-1-yl)acetate
CID 54089051
2-(2-benzylsulfinyl-4-oxoazetidin-1-yl)-N-(7-phenylheptyl)acetamide
CID 140982823
prop-2-enyl 4-[2-hydroxy-3-[4-(5-phenylpentoxy)phenoxy]propoxy]benzoate
CID 10917976
prop-2-enyl 4-(4-prop-2-enoxycarbonylbenzoyl)benzoate
CID 118619511
2-octoxyethyl 4-butylbenzoate
CID 140608616
2-hexoxyethyl 4-butylbenzoate
CID 140608518
methyl 4-[3-(4-fluorophenyl)propyl]benzoate
CID 58531347
hexyl 4-(4-heptylphenyl)benzoate
CID 70501068

Frequently Asked Questions

What is the IUPAC name of prop-2-enyl 4-[[1-[2-[6-(4-fluorophenyl)hexoxy]ethyl]-4-oxoazetidin-2-yl]sulfinylmethyl]benzoate?
The IUPAC name of prop-2-enyl 4-[[1-[2-[6-(4-fluorophenyl)hexoxy]ethyl]-4-oxoazetidin-2-yl]sulfinylmethyl]benzoate (CID 142642819) is prop-2-enyl 4-[[1-[2-[6-(4-fluorophenyl)hexoxy]ethyl]-4-oxoazetidin-2-yl]sulfinylmethyl]benzoate.
What is the SMILES notation for prop-2-enyl 4-[[1-[2-[6-(4-fluorophenyl)hexoxy]ethyl]-4-oxoazetidin-2-yl]sulfinylmethyl]benzoate?
The canonical SMILES for prop-2-enyl 4-[[1-[2-[6-(4-fluorophenyl)hexoxy]ethyl]-4-oxoazetidin-2-yl]sulfinylmethyl]benzoate is C=CCOC(=O)c1ccc(CS(=O)C2CC(=O)N2CCOCCCCCCc2ccc(F)cc2)cc1.
What is the InChIKey of prop-2-enyl 4-[[1-[2-[6-(4-fluorophenyl)hexoxy]ethyl]-4-oxoazetidin-2-yl]sulfinylmethyl]benzoate?
The InChIKey is MFARULHKIMWQHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34FNO5S/c1-2-17-35-28(32)24-12-8-23(9-13-24)21-36(33)27-20-26(31)30(27)16-19-34-18-6-4-3-5-7-22-10-14-25(29)15-11-22/h2,8-15,27H,1,3-7,16-21H2.
What are the key properties of prop-2-enyl 4-[[1-[2-[6-(4-fluorophenyl)hexoxy]ethyl]-4-oxoazetidin-2-yl]sulfinylmethyl]benzoate?
prop-2-enyl 4-[[1-[2-[6-(4-fluorophenyl)hexoxy]ethyl]-4-oxoazetidin-2-yl]sulfinylmethyl]benzoate has a molecular weight of 515.65 g/mol, XLogP of 4.80, 16 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl 4-[[1-[2-[6-(4-fluorophenyl)hexoxy]ethyl]-4-oxoazetidin-2-yl]sulfinylmethyl]benzoate is sourced from PubChem (CID 142642819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).