ethyl 4-[[1-[2-[6-(4-fluorophenyl)hexoxy]ethyl]-4-oxoazetidin-2-yl]sulfanylmethyl]benzoate

C27H34FNO4S — CID 54315542

IUPACethyl 4-[[1-[2-[6-(4-fluorophenyl)hexoxy]ethyl]-4-oxoazetidin-2-yl]sulfanylmethyl]benzoate
SMILESCCOC(=O)c1ccc(CSC2CC(=O)N2CCOCCCCCCc2ccc(F)cc2)cc1
InChIInChI=1S/C27H34FNO4S/c1-2-33-27(31)23-12-8-22(9-13-23)20-34-26-19-25(30)29(26)16-18-32-17-6-4-3-5-7-21-10-14-24(28)15-11-21/h8-15,26H,2-7,16-20H2,1H3
InChIKeySNWXOWJZKKRUNQ-UHFFFAOYSA-N
MW487.64 g/mol
LogP5.61
Rot. Bonds15

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

ethyl 4-[[1-[2-[6-(4-fluorophenyl)hexoxy]ethyl]-4-oxoazetidin-2-yl]sulfanylmethyl]benzoate (PubChem CID 54315542) has the molecular formula C27H34FNO4S and a molecular weight of 487.64 g/mol. Its IUPAC name is ethyl 4-[[1-[2-[6-(4-fluorophenyl)hexoxy]ethyl]-4-oxoazetidin-2-yl]sulfanylmethyl]benzoate.

Molecular Properties

Compound Nameethyl 4-[[1-[2-[6-(4-fluorophenyl)hexoxy]ethyl]-4-oxoazetidin-2-yl]sulfanylmethyl]benzoate
PubChem CID54315542
Molecular FormulaC27H34FNO4S
Molecular Weight487.64 g/mol
Exact Mass487.22
IUPAC Nameethyl 4-[[1-[2-[6-(4-fluorophenyl)hexoxy]ethyl]-4-oxoazetidin-2-yl]sulfanylmethyl]benzoate
SMILESCCOC(=O)c1ccc(CSC2CC(=O)N2CCOCCCCCCc2ccc(F)cc2)cc1
InChIInChI=1S/C27H34FNO4S/c1-2-33-27(31)23-12-8-22(9-13-23)20-34-26-19-25(30)29(26)16-18-32-17-6-4-3-5-7-21-10-14-24(28)15-11-21/h8-15,26H,2-7,16-20H2,1H3
InChIKeySNWXOWJZKKRUNQ-UHFFFAOYSA-N
XLogP5.61
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.64
LogP ≤ 55.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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

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Related Compounds

4-benzylsulfanyl-1-[2-(3-phenylpropoxy)ethyl]azetidin-2-one
CID 67622756
prop-2-enyl 4-[[1-[2-[6-(4-fluorophenyl)hexoxy]ethyl]-4-oxoazetidin-2-yl]sulfinylmethyl]benzoate
CID 142642819
6-(4-fluorophenyl)hexyl 2-(2-methylsulfanyl-4-oxoazetidin-1-yl)acetate
CID 54089051
ethyl 4-[(4-fluorophenyl)sulfanylmethyl]benzoate
CID 126180258
ethyl 4-octylbenzoate
CID 19591720
ethyl 4-[(4-fluorophenyl)methyl]benzoate
CID 71541120
2-hexoxyethyl 4-butylbenzoate
CID 140608518
2-octoxyethyl 4-butylbenzoate
CID 140608616
ethyl 4-fluorobenzoate;hydrochloride
CID 175130638
ethyl 4-[[(1R,5S)-8-[4-[(4-fluorophenyl)sulfanylmethyl]benzoyl]-8-azabicyclo[3.2.1]octan-3-yl]oxy]benzoate
CID 92771899
ethyl 4-(4-heptylphenyl)benzoate
CID 146004855
methyl 4-[3-(4-fluorophenyl)propyl]benzoate
CID 58531347

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[1-[2-[6-(4-fluorophenyl)hexoxy]ethyl]-4-oxoazetidin-2-yl]sulfanylmethyl]benzoate?
The IUPAC name of ethyl 4-[[1-[2-[6-(4-fluorophenyl)hexoxy]ethyl]-4-oxoazetidin-2-yl]sulfanylmethyl]benzoate (CID 54315542) is ethyl 4-[[1-[2-[6-(4-fluorophenyl)hexoxy]ethyl]-4-oxoazetidin-2-yl]sulfanylmethyl]benzoate.
What is the SMILES notation for ethyl 4-[[1-[2-[6-(4-fluorophenyl)hexoxy]ethyl]-4-oxoazetidin-2-yl]sulfanylmethyl]benzoate?
The canonical SMILES for ethyl 4-[[1-[2-[6-(4-fluorophenyl)hexoxy]ethyl]-4-oxoazetidin-2-yl]sulfanylmethyl]benzoate is CCOC(=O)c1ccc(CSC2CC(=O)N2CCOCCCCCCc2ccc(F)cc2)cc1.
What is the InChIKey of ethyl 4-[[1-[2-[6-(4-fluorophenyl)hexoxy]ethyl]-4-oxoazetidin-2-yl]sulfanylmethyl]benzoate?
The InChIKey is SNWXOWJZKKRUNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34FNO4S/c1-2-33-27(31)23-12-8-22(9-13-23)20-34-26-19-25(30)29(26)16-18-32-17-6-4-3-5-7-21-10-14-24(28)15-11-21/h8-15,26H,2-7,16-20H2,1H3.
What are the key properties of ethyl 4-[[1-[2-[6-(4-fluorophenyl)hexoxy]ethyl]-4-oxoazetidin-2-yl]sulfanylmethyl]benzoate?
ethyl 4-[[1-[2-[6-(4-fluorophenyl)hexoxy]ethyl]-4-oxoazetidin-2-yl]sulfanylmethyl]benzoate has a molecular weight of 487.64 g/mol, XLogP of 5.61, 15 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[1-[2-[6-(4-fluorophenyl)hexoxy]ethyl]-4-oxoazetidin-2-yl]sulfanylmethyl]benzoate is sourced from PubChem (CID 54315542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).