2-(2-methoxyethyldisulfanyl)ethyl 4-(3-fluoro-4-phenylphenyl)-3-oxopentanoate

C22H25FO4S2 — CID 58493103

IUPAC2-(2-methoxyethyldisulfanyl)ethyl 4-(3-fluoro-4-phenylphenyl)-3-oxopentanoate
SMILESCOCCSSCCOC(=O)CC(=O)C(C)c1ccc(-c2ccccc2)c(F)c1
InChIInChI=1S/C22H25FO4S2/c1-16(21(24)15-22(25)27-11-13-29-28-12-10-26-2)18-8-9-19(20(23)14-18)17-6-4-3-5-7-17/h3-9,14,16H,10-13,15H2,1-2H3
InChIKeyBTHNLPYPAKLUCI-UHFFFAOYSA-N
MW436.57 g/mol
LogP5.13
Rot. Bonds12

About 2-(2-methoxyethyldisulfanyl)ethyl 4-(3-fluoro-4-phenylphenyl)-3-oxopentanoate

2-(2-methoxyethyldisulfanyl)ethyl 4-(3-fluoro-4-phenylphenyl)-3-oxopentanoate (PubChem CID 58493103) has the molecular formula C22H25FO4S2 and a molecular weight of 436.57 g/mol. Its IUPAC name is 2-(2-methoxyethyldisulfanyl)ethyl 4-(3-fluoro-4-phenylphenyl)-3-oxopentanoate.

Molecular Properties

Compound Name2-(2-methoxyethyldisulfanyl)ethyl 4-(3-fluoro-4-phenylphenyl)-3-oxopentanoate
PubChem CID58493103
Molecular FormulaC22H25FO4S2
Molecular Weight436.57 g/mol
Exact Mass436.12
IUPAC Name2-(2-methoxyethyldisulfanyl)ethyl 4-(3-fluoro-4-phenylphenyl)-3-oxopentanoate
SMILESCOCCSSCCOC(=O)CC(=O)C(C)c1ccc(-c2ccccc2)c(F)c1
InChIInChI=1S/C22H25FO4S2/c1-16(21(24)15-22(25)27-11-13-29-28-12-10-26-2)18-8-9-19(20(23)14-18)17-6-4-3-5-7-17/h3-9,14,16H,10-13,15H2,1-2H3
InChIKeyBTHNLPYPAKLUCI-UHFFFAOYSA-N
XLogP5.13
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.57
LogP ≤ 55.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}

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Related Compounds

2-(3-fluoro-4-phenylphenyl)-N-(2-methoxyethyl)-N-methylpropanamide
CID 69403433
5-(3-fluoro-4-phenylphenyl)-4-oxohexanoic acid
CID 19785566
ethyl (2R)-2-(3-fluoro-4-phenylphenyl)propanoate
CID 95242614
2-(3-fluoro-4-phenylphenyl)-N-[2-(2-nitrooxyethyldisulfanyl)ethoxycarbonyl]propanimidate
CID 154561425
3-aminopropyl 2-(3-fluoro-4-phenylphenyl)propanoate
CID 139513351
5-chloro-2-(3-fluoro-4-phenylphenyl)hexan-3-one
CID 143928439
2-phenylethyl 2-(3-fluoro-4-phenylphenyl)propanoate
CID 69403845
benzyl 2-(3-fluoro-4-phenylphenyl)propanoate
CID 16753995
hexyl 2-(3-fluoro-4-phenylphenyl)propanoate
CID 171478067
4-bromobutyl 2-(3-fluoro-4-phenylphenyl)propanoate
CID 52936826
sodium;2-(3-fluoro-4-phenylphenyl)propanoic acid;hydride
CID 172995337
2-(3-fluoro-4-phenylphenyl)propanoyl chloride
CID 11032707

Frequently Asked Questions

What is the IUPAC name of 2-(2-methoxyethyldisulfanyl)ethyl 4-(3-fluoro-4-phenylphenyl)-3-oxopentanoate?
The IUPAC name of 2-(2-methoxyethyldisulfanyl)ethyl 4-(3-fluoro-4-phenylphenyl)-3-oxopentanoate (CID 58493103) is 2-(2-methoxyethyldisulfanyl)ethyl 4-(3-fluoro-4-phenylphenyl)-3-oxopentanoate.
What is the SMILES notation for 2-(2-methoxyethyldisulfanyl)ethyl 4-(3-fluoro-4-phenylphenyl)-3-oxopentanoate?
The canonical SMILES for 2-(2-methoxyethyldisulfanyl)ethyl 4-(3-fluoro-4-phenylphenyl)-3-oxopentanoate is COCCSSCCOC(=O)CC(=O)C(C)c1ccc(-c2ccccc2)c(F)c1.
What is the InChIKey of 2-(2-methoxyethyldisulfanyl)ethyl 4-(3-fluoro-4-phenylphenyl)-3-oxopentanoate?
The InChIKey is BTHNLPYPAKLUCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25FO4S2/c1-16(21(24)15-22(25)27-11-13-29-28-12-10-26-2)18-8-9-19(20(23)14-18)17-6-4-3-5-7-17/h3-9,14,16H,10-13,15H2,1-2H3.
What are the key properties of 2-(2-methoxyethyldisulfanyl)ethyl 4-(3-fluoro-4-phenylphenyl)-3-oxopentanoate?
2-(2-methoxyethyldisulfanyl)ethyl 4-(3-fluoro-4-phenylphenyl)-3-oxopentanoate has a molecular weight of 436.57 g/mol, XLogP of 5.13, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methoxyethyldisulfanyl)ethyl 4-(3-fluoro-4-phenylphenyl)-3-oxopentanoate is sourced from PubChem (CID 58493103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).