methyl 4-[(E)-3-[2-(4-fluoro-3-methylphenyl)-4,6-dimethylphenyl]prop-2-enyl]sulfanyl-3-oxobutanoate

C23H25FO3S — CID 70519394

IUPACmethyl 4-[(E)-3-[2-(4-fluoro-3-methylphenyl)-4,6-dimethylphenyl]prop-2-enyl]sulfanyl-3-oxobutanoate
SMILESCOC(=O)CC(=O)CSC/C=C/c1c(C)cc(C)cc1-c1ccc(F)c(C)c1
InChIInChI=1S/C23H25FO3S/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/h5-8,10-12H,9,13-14H2,1-4H3/b6-5+
InChIKeyIOHWOBIQRCLNHE-AATRIKPKSA-N
MW400.52 g/mol
LogP5.30
Rot. Bonds8

About methyl 4-[(E)-3-[2-(4-fluoro-3-methylphenyl)-4,6-dimethylphenyl]prop-2-enyl]sulfanyl-3-oxobutanoate

methyl 4-[(E)-3-[2-(4-fluoro-3-methylphenyl)-4,6-dimethylphenyl]prop-2-enyl]sulfanyl-3-oxobutanoate (PubChem CID 70519394) has the molecular formula C23H25FO3S and a molecular weight of 400.52 g/mol. Its IUPAC name is methyl 4-[(E)-3-[2-(4-fluoro-3-methylphenyl)-4,6-dimethylphenyl]prop-2-enyl]sulfanyl-3-oxobutanoate.

Molecular Properties

Compound Namemethyl 4-[(E)-3-[2-(4-fluoro-3-methylphenyl)-4,6-dimethylphenyl]prop-2-enyl]sulfanyl-3-oxobutanoate
PubChem CID70519394
Molecular FormulaC23H25FO3S
Molecular Weight400.52 g/mol
Exact Mass400.15
IUPAC Namemethyl 4-[(E)-3-[2-(4-fluoro-3-methylphenyl)-4,6-dimethylphenyl]prop-2-enyl]sulfanyl-3-oxobutanoate
SMILESCOC(=O)CC(=O)CSC/C=C/c1c(C)cc(C)cc1-c1ccc(F)c(C)c1
InChIInChI=1S/C23H25FO3S/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/h5-8,10-12H,9,13-14H2,1-4H3/b6-5+
InChIKeyIOHWOBIQRCLNHE-AATRIKPKSA-N
XLogP5.30
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.52
LogP ≤ 55.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[(E)-3-[2-(4-fluoro-3-methylphenyl)-4,6-dimethylphenyl]prop-2-enyl]sulfanyl-3-oxobutanoate?
The IUPAC name of methyl 4-[(E)-3-[2-(4-fluoro-3-methylphenyl)-4,6-dimethylphenyl]prop-2-enyl]sulfanyl-3-oxobutanoate (CID 70519394) is methyl 4-[(E)-3-[2-(4-fluoro-3-methylphenyl)-4,6-dimethylphenyl]prop-2-enyl]sulfanyl-3-oxobutanoate.
What is the SMILES notation for methyl 4-[(E)-3-[2-(4-fluoro-3-methylphenyl)-4,6-dimethylphenyl]prop-2-enyl]sulfanyl-3-oxobutanoate?
The canonical SMILES for methyl 4-[(E)-3-[2-(4-fluoro-3-methylphenyl)-4,6-dimethylphenyl]prop-2-enyl]sulfanyl-3-oxobutanoate is COC(=O)CC(=O)CSC/C=C/c1c(C)cc(C)cc1-c1ccc(F)c(C)c1.
What is the InChIKey of methyl 4-[(E)-3-[2-(4-fluoro-3-methylphenyl)-4,6-dimethylphenyl]prop-2-enyl]sulfanyl-3-oxobutanoate?
The InChIKey is IOHWOBIQRCLNHE-AATRIKPKSA-N. The full InChI is InChI=1S/C23H25FO3S/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/h5-8,10-12H,9,13-14H2,1-4H3/b6-5+.
What are the key properties of methyl 4-[(E)-3-[2-(4-fluoro-3-methylphenyl)-4,6-dimethylphenyl]prop-2-enyl]sulfanyl-3-oxobutanoate?
methyl 4-[(E)-3-[2-(4-fluoro-3-methylphenyl)-4,6-dimethylphenyl]prop-2-enyl]sulfanyl-3-oxobutanoate has a molecular weight of 400.52 g/mol, XLogP of 5.30, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(E)-3-[2-(4-fluoro-3-methylphenyl)-4,6-dimethylphenyl]prop-2-enyl]sulfanyl-3-oxobutanoate is sourced from PubChem (CID 70519394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).