methyl 4-[3-[2-(4-fluoro-3-methylphenyl)-4,6-dimethylphenyl]prop-2-enylsulfanyl]-3-hydroxybutanoate

C23H27FO3S — CID 70519390

IUPACmethyl 4-[3-[2-(4-fluoro-3-methylphenyl)-4,6-dimethylphenyl]prop-2-enylsulfanyl]-3-hydroxybutanoate
SMILESCOC(=O)CC(O)CSCC=Cc1c(C)cc(C)cc1-c1ccc(F)c(C)c1
InChIInChI=1S/C23H27FO3S/c1-15-10-16(2)20(6-5-9-28-14-19(25)13-23(26)27-4)21(11-15)18-7-8-22(24)17(3)12-18/h5-8,10-12,19,25H,9,13-14H2,1-4H3
InChIKeyKZTYXZXOTRSZBI-UHFFFAOYSA-N
MW402.53 g/mol
LogP5.09
Rot. Bonds8

About methyl 4-[3-[2-(4-fluoro-3-methylphenyl)-4,6-dimethylphenyl]prop-2-enylsulfanyl]-3-hydroxybutanoate

methyl 4-[3-[2-(4-fluoro-3-methylphenyl)-4,6-dimethylphenyl]prop-2-enylsulfanyl]-3-hydroxybutanoate (PubChem CID 70519390) has the molecular formula C23H27FO3S and a molecular weight of 402.53 g/mol. Its IUPAC name is methyl 4-[3-[2-(4-fluoro-3-methylphenyl)-4,6-dimethylphenyl]prop-2-enylsulfanyl]-3-hydroxybutanoate.

Molecular Properties

Compound Namemethyl 4-[3-[2-(4-fluoro-3-methylphenyl)-4,6-dimethylphenyl]prop-2-enylsulfanyl]-3-hydroxybutanoate
PubChem CID70519390
Molecular FormulaC23H27FO3S
Molecular Weight402.53 g/mol
Exact Mass402.17
IUPAC Namemethyl 4-[3-[2-(4-fluoro-3-methylphenyl)-4,6-dimethylphenyl]prop-2-enylsulfanyl]-3-hydroxybutanoate
SMILESCOC(=O)CC(O)CSCC=Cc1c(C)cc(C)cc1-c1ccc(F)c(C)c1
InChIInChI=1S/C23H27FO3S/c1-15-10-16(2)20(6-5-9-28-14-19(25)13-23(26)27-4)21(11-15)18-7-8-22(24)17(3)12-18/h5-8,10-12,19,25H,9,13-14H2,1-4H3
InChIKeyKZTYXZXOTRSZBI-UHFFFAOYSA-N
XLogP5.09
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.53
LogP ≤ 55.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl 4-[3-[2-(4-fluoro-3-methylphenyl)-4,6-dimethylphenyl]prop-2-enylsulfanyl]-3-hydroxybutanoate with MolForge

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Related Compounds

ethyl (E)-3-hydroxy-7-tritylsulfanylhept-4-enoate
CID 138965073
(3S)-4-[2-[2-(4-fluoro-3-methylphenyl)-4,6-dimethylphenyl]ethynylsulfanyl]-3-hydroxybutanoic acid
CID 9864270
4-[2-[2-(4-Fluoro-3-methylphenyl)-4,6-dimethylphenyl]ethynylsulfinyl]-3-hydroxybutanoic acid
CID 19786951
4-[2-[2-(4-Fluoro-3-methylphenyl)-4,6-dimethylphenyl]ethynylsulfonyl]-3-hydroxybutanoic acid
CID 19786952
4-[2-[2-(4-Fluoro-3-methylphenyl)-4,6-dimethylphenyl]ethynylsulfanyl]-3-hydroxybutanoic acid
CID 19786953
4-[(S)-2-[2-(4-fluoro-3-methylphenyl)-4,6-dimethylphenyl]ethenylsulfinyl]-3-oxobutanoic acid
CID 54041738
4-[2-[2-(4-Fluoro-3-methylphenyl)-4,6-dimethylphenyl]ethenylsulfinyl]-3-oxobutanoic acid
CID 54041739
(3S)-4-[2-[2-(4-fluoro-3-methylphenyl)-4,6-dimethylphenyl]ethynylsulfonyl]-3-hydroxybutanoic acid
CID 54111387
[1-(2'-Fluoro-4-biphenylyl)-2-hydroxy-ethylthio]acetic acid methyl ester
CID 54157981
3-[1-[2-(8-Phenyloctyl)-5-(trifluoromethyl)phenyl]propylsulfanyl]propanoic acid
CID 56984445
4-[2-[2-(4-Fluoro-3-methylphenyl)-4,6-dimethylphenyl]ethenylsulfonyl]-3-oxobutanoic acid
CID 57068209
(3S)-4-[2-[2-(4-fluoro-3-methylphenyl)-4,6-dimethylphenyl]ethynylsulfinyl]-3-hydroxybutanoic acid
CID 67878220

Frequently Asked Questions

What is the IUPAC name of methyl 4-[3-[2-(4-fluoro-3-methylphenyl)-4,6-dimethylphenyl]prop-2-enylsulfanyl]-3-hydroxybutanoate?
The IUPAC name of methyl 4-[3-[2-(4-fluoro-3-methylphenyl)-4,6-dimethylphenyl]prop-2-enylsulfanyl]-3-hydroxybutanoate (CID 70519390) is methyl 4-[3-[2-(4-fluoro-3-methylphenyl)-4,6-dimethylphenyl]prop-2-enylsulfanyl]-3-hydroxybutanoate.
What is the SMILES notation for methyl 4-[3-[2-(4-fluoro-3-methylphenyl)-4,6-dimethylphenyl]prop-2-enylsulfanyl]-3-hydroxybutanoate?
The canonical SMILES for methyl 4-[3-[2-(4-fluoro-3-methylphenyl)-4,6-dimethylphenyl]prop-2-enylsulfanyl]-3-hydroxybutanoate is COC(=O)CC(O)CSCC=Cc1c(C)cc(C)cc1-c1ccc(F)c(C)c1.
What is the InChIKey of methyl 4-[3-[2-(4-fluoro-3-methylphenyl)-4,6-dimethylphenyl]prop-2-enylsulfanyl]-3-hydroxybutanoate?
The InChIKey is KZTYXZXOTRSZBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27FO3S/c1-15-10-16(2)20(6-5-9-28-14-19(25)13-23(26)27-4)21(11-15)18-7-8-22(24)17(3)12-18/h5-8,10-12,19,25H,9,13-14H2,1-4H3.
What are the key properties of methyl 4-[3-[2-(4-fluoro-3-methylphenyl)-4,6-dimethylphenyl]prop-2-enylsulfanyl]-3-hydroxybutanoate?
methyl 4-[3-[2-(4-fluoro-3-methylphenyl)-4,6-dimethylphenyl]prop-2-enylsulfanyl]-3-hydroxybutanoate has a molecular weight of 402.53 g/mol, XLogP of 5.09, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[3-[2-(4-fluoro-3-methylphenyl)-4,6-dimethylphenyl]prop-2-enylsulfanyl]-3-hydroxybutanoate is sourced from PubChem (CID 70519390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).