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

C28H34FNO4S — CID 54061278

IUPACprop-2-enyl 4-[[1-[2-[2-(2-fluorophenyl)hexoxy]ethyl]-4-oxoazetidin-2-yl]sulfanylmethyl]benzoate
SMILESC=CCOC(=O)c1ccc(CSC2CC(=O)N2CCOCC(CCCC)c2ccccc2F)cc1
InChIInChI=1S/C28H34FNO4S/c1-3-5-8-23(24-9-6-7-10-25(24)29)19-33-17-15-30-26(31)18-27(30)35-20-21-11-13-22(14-12-21)28(32)34-16-4-2/h4,6-7,9-14,23,27H,2-3,5,8,15-20H2,1H3
InChIKeyLZWSZSWDDKCTES-UHFFFAOYSA-N
MW499.65 g/mol
LogP5.95
Rot. Bonds15

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

prop-2-enyl 4-[[1-[2-[2-(2-fluorophenyl)hexoxy]ethyl]-4-oxoazetidin-2-yl]sulfanylmethyl]benzoate (PubChem CID 54061278) has the molecular formula C28H34FNO4S and a molecular weight of 499.65 g/mol. Its IUPAC name is prop-2-enyl 4-[[1-[2-[2-(2-fluorophenyl)hexoxy]ethyl]-4-oxoazetidin-2-yl]sulfanylmethyl]benzoate.

Molecular Properties

Compound Nameprop-2-enyl 4-[[1-[2-[2-(2-fluorophenyl)hexoxy]ethyl]-4-oxoazetidin-2-yl]sulfanylmethyl]benzoate
PubChem CID54061278
Molecular FormulaC28H34FNO4S
Molecular Weight499.65 g/mol
Exact Mass499.22
IUPAC Nameprop-2-enyl 4-[[1-[2-[2-(2-fluorophenyl)hexoxy]ethyl]-4-oxoazetidin-2-yl]sulfanylmethyl]benzoate
SMILESC=CCOC(=O)c1ccc(CSC2CC(=O)N2CCOCC(CCCC)c2ccccc2F)cc1
InChIInChI=1S/C28H34FNO4S/c1-3-5-8-23(24-9-6-7-10-25(24)29)19-33-17-15-30-26(31)18-27(30)35-20-21-11-13-22(14-12-21)28(32)34-16-4-2/h4,6-7,9-14,23,27H,2-3,5,8,15-20H2,1H3
InChIKeyLZWSZSWDDKCTES-UHFFFAOYSA-N
XLogP5.95
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.65
LogP ≤ 55.95
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'}

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Frequently Asked Questions

What is the IUPAC name of prop-2-enyl 4-[[1-[2-[2-(2-fluorophenyl)hexoxy]ethyl]-4-oxoazetidin-2-yl]sulfanylmethyl]benzoate?
The IUPAC name of prop-2-enyl 4-[[1-[2-[2-(2-fluorophenyl)hexoxy]ethyl]-4-oxoazetidin-2-yl]sulfanylmethyl]benzoate (CID 54061278) is prop-2-enyl 4-[[1-[2-[2-(2-fluorophenyl)hexoxy]ethyl]-4-oxoazetidin-2-yl]sulfanylmethyl]benzoate.
What is the SMILES notation for prop-2-enyl 4-[[1-[2-[2-(2-fluorophenyl)hexoxy]ethyl]-4-oxoazetidin-2-yl]sulfanylmethyl]benzoate?
The canonical SMILES for prop-2-enyl 4-[[1-[2-[2-(2-fluorophenyl)hexoxy]ethyl]-4-oxoazetidin-2-yl]sulfanylmethyl]benzoate is C=CCOC(=O)c1ccc(CSC2CC(=O)N2CCOCC(CCCC)c2ccccc2F)cc1.
What is the InChIKey of prop-2-enyl 4-[[1-[2-[2-(2-fluorophenyl)hexoxy]ethyl]-4-oxoazetidin-2-yl]sulfanylmethyl]benzoate?
The InChIKey is LZWSZSWDDKCTES-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34FNO4S/c1-3-5-8-23(24-9-6-7-10-25(24)29)19-33-17-15-30-26(31)18-27(30)35-20-21-11-13-22(14-12-21)28(32)34-16-4-2/h4,6-7,9-14,23,27H,2-3,5,8,15-20H2,1H3.
What are the key properties of prop-2-enyl 4-[[1-[2-[2-(2-fluorophenyl)hexoxy]ethyl]-4-oxoazetidin-2-yl]sulfanylmethyl]benzoate?
prop-2-enyl 4-[[1-[2-[2-(2-fluorophenyl)hexoxy]ethyl]-4-oxoazetidin-2-yl]sulfanylmethyl]benzoate has a molecular weight of 499.65 g/mol, XLogP of 5.95, 15 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-[2-(2-fluorophenyl)hexoxy]ethyl]-4-oxoazetidin-2-yl]sulfanylmethyl]benzoate is sourced from PubChem (CID 54061278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).