ethyl 4-[2-[2-(4-fluoro-3-methylphenyl)-4,6-dimethylphenyl]ethylsulfanyl]-3-hydroxybutanoate

C23H29FO3S — CID 70518578

IUPACethyl 4-[2-[2-(4-fluoro-3-methylphenyl)-4,6-dimethylphenyl]ethylsulfanyl]-3-hydroxybutanoate
SMILESCCOC(=O)CC(O)CSCCc1c(C)cc(C)cc1-c1ccc(F)c(C)c1
InChIInChI=1S/C23H29FO3S/c1-5-27-23(26)13-19(25)14-28-9-8-20-16(3)10-15(2)11-21(20)18-6-7-22(24)17(4)12-18/h6-7,10-12,19,25H,5,8-9,13-14H2,1-4H3
InChIKeyNYLBOHPDZLGIFA-UHFFFAOYSA-N
MW404.55 g/mol
LogP5.01
Rot. Bonds9

About ethyl 4-[2-[2-(4-fluoro-3-methylphenyl)-4,6-dimethylphenyl]ethylsulfanyl]-3-hydroxybutanoate

ethyl 4-[2-[2-(4-fluoro-3-methylphenyl)-4,6-dimethylphenyl]ethylsulfanyl]-3-hydroxybutanoate (PubChem CID 70518578) has the molecular formula C23H29FO3S and a molecular weight of 404.55 g/mol. Its IUPAC name is ethyl 4-[2-[2-(4-fluoro-3-methylphenyl)-4,6-dimethylphenyl]ethylsulfanyl]-3-hydroxybutanoate.

Molecular Properties

Compound Nameethyl 4-[2-[2-(4-fluoro-3-methylphenyl)-4,6-dimethylphenyl]ethylsulfanyl]-3-hydroxybutanoate
PubChem CID70518578
Molecular FormulaC23H29FO3S
Molecular Weight404.55 g/mol
Exact Mass404.18
IUPAC Nameethyl 4-[2-[2-(4-fluoro-3-methylphenyl)-4,6-dimethylphenyl]ethylsulfanyl]-3-hydroxybutanoate
SMILESCCOC(=O)CC(O)CSCCc1c(C)cc(C)cc1-c1ccc(F)c(C)c1
InChIInChI=1S/C23H29FO3S/c1-5-27-23(26)13-19(25)14-28-9-8-20-16(3)10-15(2)11-21(20)18-6-7-22(24)17(4)12-18/h6-7,10-12,19,25H,5,8-9,13-14H2,1-4H3
InChIKeyNYLBOHPDZLGIFA-UHFFFAOYSA-N
XLogP5.01
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.55
LogP ≤ 55.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-[2-(4-fluoro-3-methylphenyl)-4,6-dimethylphenyl]ethylsulfanyl]-3-hydroxybutanoate?
The IUPAC name of ethyl 4-[2-[2-(4-fluoro-3-methylphenyl)-4,6-dimethylphenyl]ethylsulfanyl]-3-hydroxybutanoate (CID 70518578) is ethyl 4-[2-[2-(4-fluoro-3-methylphenyl)-4,6-dimethylphenyl]ethylsulfanyl]-3-hydroxybutanoate.
What is the SMILES notation for ethyl 4-[2-[2-(4-fluoro-3-methylphenyl)-4,6-dimethylphenyl]ethylsulfanyl]-3-hydroxybutanoate?
The canonical SMILES for ethyl 4-[2-[2-(4-fluoro-3-methylphenyl)-4,6-dimethylphenyl]ethylsulfanyl]-3-hydroxybutanoate is CCOC(=O)CC(O)CSCCc1c(C)cc(C)cc1-c1ccc(F)c(C)c1.
What is the InChIKey of ethyl 4-[2-[2-(4-fluoro-3-methylphenyl)-4,6-dimethylphenyl]ethylsulfanyl]-3-hydroxybutanoate?
The InChIKey is NYLBOHPDZLGIFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29FO3S/c1-5-27-23(26)13-19(25)14-28-9-8-20-16(3)10-15(2)11-21(20)18-6-7-22(24)17(4)12-18/h6-7,10-12,19,25H,5,8-9,13-14H2,1-4H3.
What are the key properties of ethyl 4-[2-[2-(4-fluoro-3-methylphenyl)-4,6-dimethylphenyl]ethylsulfanyl]-3-hydroxybutanoate?
ethyl 4-[2-[2-(4-fluoro-3-methylphenyl)-4,6-dimethylphenyl]ethylsulfanyl]-3-hydroxybutanoate has a molecular weight of 404.55 g/mol, XLogP of 5.01, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[2-[2-(4-fluoro-3-methylphenyl)-4,6-dimethylphenyl]ethylsulfanyl]-3-hydroxybutanoate is sourced from PubChem (CID 70518578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).