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

C28H34ClNO5S — CID 54394447

IUPACprop-2-enyl 4-[[1-[2-[2-(2-chlorophenyl)hexoxy]ethyl]-4-oxoazetidin-2-yl]sulfinylmethyl]benzoate
SMILESC=CCOC(=O)c1ccc(CS(=O)C2CC(=O)N2CCOCC(CCCC)c2ccccc2Cl)cc1
InChIInChI=1S/C28H34ClNO5S/c1-3-5-8-23(24-9-6-7-10-25(24)29)19-34-17-15-30-26(31)18-27(30)36(33)20-21-11-13-22(14-12-21)28(32)35-16-4-2/h4,6-7,9-14,23,27H,2-3,5,8,15-20H2,1H3
InChIKeyVIYCJAVTBNRPKQ-UHFFFAOYSA-N
MW532.10 g/mol
LogP5.48
Rot. Bonds15

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

prop-2-enyl 4-[[1-[2-[2-(2-chlorophenyl)hexoxy]ethyl]-4-oxoazetidin-2-yl]sulfinylmethyl]benzoate (PubChem CID 54394447) has the molecular formula C28H34ClNO5S and a molecular weight of 532.10 g/mol. Its IUPAC name is prop-2-enyl 4-[[1-[2-[2-(2-chlorophenyl)hexoxy]ethyl]-4-oxoazetidin-2-yl]sulfinylmethyl]benzoate.

Molecular Properties

Compound Nameprop-2-enyl 4-[[1-[2-[2-(2-chlorophenyl)hexoxy]ethyl]-4-oxoazetidin-2-yl]sulfinylmethyl]benzoate
PubChem CID54394447
Molecular FormulaC28H34ClNO5S
Molecular Weight532.10 g/mol
Exact Mass531.18
IUPAC Nameprop-2-enyl 4-[[1-[2-[2-(2-chlorophenyl)hexoxy]ethyl]-4-oxoazetidin-2-yl]sulfinylmethyl]benzoate
SMILESC=CCOC(=O)c1ccc(CS(=O)C2CC(=O)N2CCOCC(CCCC)c2ccccc2Cl)cc1
InChIInChI=1S/C28H34ClNO5S/c1-3-5-8-23(24-9-6-7-10-25(24)29)19-34-17-15-30-26(31)18-27(30)36(33)20-21-11-13-22(14-12-21)28(32)35-16-4-2/h4,6-7,9-14,23,27H,2-3,5,8,15-20H2,1H3
InChIKeyVIYCJAVTBNRPKQ-UHFFFAOYSA-N
XLogP5.48
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.10
LogP ≤ 55.48
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-[2-(2-chlorophenyl)hexoxy]ethyl]-4-oxoazetidin-2-yl]sulfinylmethyl]benzoate with MolForge

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Related Compounds

prop-2-enyl 4-[[1-[2-[6-(4-fluorophenyl)hexoxy]ethyl]-4-oxoazetidin-2-yl]sulfinylmethyl]benzoate
CID 142642819
4-benzylsulfinyl-1-[1-[6-(4-chlorophenyl)-6-oxohexoxy]propan-2-yl]azetidin-2-one
CID 67610416
prop-2-enyl 4-[[1-[1-[6-(4-fluorophenyl)hexylamino]-1-oxopropan-2-yl]-2-oxoazetidin-3-yl]sulfinylmethyl]benzoate
CID 139835318
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CID 18170420
prop-2-enyl 6-(2-chlorophenyl)-3,4-dimethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 2864799
prop-2-enyl 4-(4-prop-2-enoxycarbonylbenzoyl)benzoate
CID 118619511
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CID 141200843
prop-2-enyl 4-(3,4,6,7-tetrahydro-2H-pyrrolo[1,2-a]pyrimidin-1-ylmethyl)benzoate
CID 67411582
ethyl 2-[2-(2-chlorophenyl)heptyl]oxirane-2-carboxylate
CID 57195527
1-butyl-4-[(2R)-2-(2-chlorophenyl)-2-hydroxyacetyl]piperazin-2-one
CID 95211094
prop-2-enyl 4-[2-hydroxy-3-[4-(5-phenylpentoxy)phenoxy]propoxy]benzoate
CID 10917976
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CID 101060195

Frequently Asked Questions

What is the IUPAC name of prop-2-enyl 4-[[1-[2-[2-(2-chlorophenyl)hexoxy]ethyl]-4-oxoazetidin-2-yl]sulfinylmethyl]benzoate?
The IUPAC name of prop-2-enyl 4-[[1-[2-[2-(2-chlorophenyl)hexoxy]ethyl]-4-oxoazetidin-2-yl]sulfinylmethyl]benzoate (CID 54394447) is prop-2-enyl 4-[[1-[2-[2-(2-chlorophenyl)hexoxy]ethyl]-4-oxoazetidin-2-yl]sulfinylmethyl]benzoate.
What is the SMILES notation for prop-2-enyl 4-[[1-[2-[2-(2-chlorophenyl)hexoxy]ethyl]-4-oxoazetidin-2-yl]sulfinylmethyl]benzoate?
The canonical SMILES for prop-2-enyl 4-[[1-[2-[2-(2-chlorophenyl)hexoxy]ethyl]-4-oxoazetidin-2-yl]sulfinylmethyl]benzoate is C=CCOC(=O)c1ccc(CS(=O)C2CC(=O)N2CCOCC(CCCC)c2ccccc2Cl)cc1.
What is the InChIKey of prop-2-enyl 4-[[1-[2-[2-(2-chlorophenyl)hexoxy]ethyl]-4-oxoazetidin-2-yl]sulfinylmethyl]benzoate?
The InChIKey is VIYCJAVTBNRPKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34ClNO5S/c1-3-5-8-23(24-9-6-7-10-25(24)29)19-34-17-15-30-26(31)18-27(30)36(33)20-21-11-13-22(14-12-21)28(32)35-16-4-2/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-chlorophenyl)hexoxy]ethyl]-4-oxoazetidin-2-yl]sulfinylmethyl]benzoate?
prop-2-enyl 4-[[1-[2-[2-(2-chlorophenyl)hexoxy]ethyl]-4-oxoazetidin-2-yl]sulfinylmethyl]benzoate has a molecular weight of 532.10 g/mol, XLogP of 5.48, 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-chlorophenyl)hexoxy]ethyl]-4-oxoazetidin-2-yl]sulfinylmethyl]benzoate is sourced from PubChem (CID 54394447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).