4-[3-[2-(4-fluoro-3-methylphenyl)-4,6-dimethylphenyl]prop-2-enylsulfanyl]-3-hydroxybutanoic acid

C22H25FO3S — CID 70518909

IUPAC4-[3-[2-(4-fluoro-3-methylphenyl)-4,6-dimethylphenyl]prop-2-enylsulfanyl]-3-hydroxybutanoic acid
SMILESCc1cc(C)c(C=CCSCC(O)CC(=O)O)c(-c2ccc(F)c(C)c2)c1
InChIInChI=1S/C22H25FO3S/c1-14-9-15(2)19(5-4-8-27-13-18(24)12-22(25)26)20(10-14)17-6-7-21(23)16(3)11-17/h4-7,9-11,18,24H,8,12-13H2,1-3H3,(H,25,26)
InChIKeyNXVFMGROYDKALR-UHFFFAOYSA-N
MW388.50 g/mol
LogP5.00
Rot. Bonds8

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

4-[3-[2-(4-fluoro-3-methylphenyl)-4,6-dimethylphenyl]prop-2-enylsulfanyl]-3-hydroxybutanoic acid (PubChem CID 70518909) has the molecular formula C22H25FO3S and a molecular weight of 388.50 g/mol. Its IUPAC name is 4-[3-[2-(4-fluoro-3-methylphenyl)-4,6-dimethylphenyl]prop-2-enylsulfanyl]-3-hydroxybutanoic acid.

Molecular Properties

Compound Name4-[3-[2-(4-fluoro-3-methylphenyl)-4,6-dimethylphenyl]prop-2-enylsulfanyl]-3-hydroxybutanoic acid
PubChem CID70518909
Molecular FormulaC22H25FO3S
Molecular Weight388.50 g/mol
Exact Mass388.15
IUPAC Name4-[3-[2-(4-fluoro-3-methylphenyl)-4,6-dimethylphenyl]prop-2-enylsulfanyl]-3-hydroxybutanoic acid
SMILESCc1cc(C)c(C=CCSCC(O)CC(=O)O)c(-c2ccc(F)c(C)c2)c1
InChIInChI=1S/C22H25FO3S/c1-14-9-15(2)19(5-4-8-27-13-18(24)12-22(25)26)20(10-14)17-6-7-21(23)16(3)11-17/h4-7,9-11,18,24H,8,12-13H2,1-3H3,(H,25,26)
InChIKeyNXVFMGROYDKALR-UHFFFAOYSA-N
XLogP5.00
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.50
LogP ≤ 55.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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 4-[3-[2-(4-fluoro-3-methylphenyl)-4,6-dimethylphenyl]prop-2-enylsulfanyl]-3-hydroxybutanoic acid?
The IUPAC name of 4-[3-[2-(4-fluoro-3-methylphenyl)-4,6-dimethylphenyl]prop-2-enylsulfanyl]-3-hydroxybutanoic acid (CID 70518909) is 4-[3-[2-(4-fluoro-3-methylphenyl)-4,6-dimethylphenyl]prop-2-enylsulfanyl]-3-hydroxybutanoic acid.
What is the SMILES notation for 4-[3-[2-(4-fluoro-3-methylphenyl)-4,6-dimethylphenyl]prop-2-enylsulfanyl]-3-hydroxybutanoic acid?
The canonical SMILES for 4-[3-[2-(4-fluoro-3-methylphenyl)-4,6-dimethylphenyl]prop-2-enylsulfanyl]-3-hydroxybutanoic acid is Cc1cc(C)c(C=CCSCC(O)CC(=O)O)c(-c2ccc(F)c(C)c2)c1.
What is the InChIKey of 4-[3-[2-(4-fluoro-3-methylphenyl)-4,6-dimethylphenyl]prop-2-enylsulfanyl]-3-hydroxybutanoic acid?
The InChIKey is NXVFMGROYDKALR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25FO3S/c1-14-9-15(2)19(5-4-8-27-13-18(24)12-22(25)26)20(10-14)17-6-7-21(23)16(3)11-17/h4-7,9-11,18,24H,8,12-13H2,1-3H3,(H,25,26).
What are the key properties of 4-[3-[2-(4-fluoro-3-methylphenyl)-4,6-dimethylphenyl]prop-2-enylsulfanyl]-3-hydroxybutanoic acid?
4-[3-[2-(4-fluoro-3-methylphenyl)-4,6-dimethylphenyl]prop-2-enylsulfanyl]-3-hydroxybutanoic acid has a molecular weight of 388.50 g/mol, XLogP of 5.00, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[2-(4-fluoro-3-methylphenyl)-4,6-dimethylphenyl]prop-2-enylsulfanyl]-3-hydroxybutanoic acid is sourced from PubChem (CID 70518909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).