methyl 4-[(E)-5-(3,5-difluorophenyl)-6-(3,4-dimethylphenyl)hex-5-enyl]sulfanylbenzoate

C28H28F2O2S — CID 90330869

IUPACmethyl 4-[(E)-5-(3,5-difluorophenyl)-6-(3,4-dimethylphenyl)hex-5-enyl]sulfanylbenzoate
SMILESCOC(=O)c1ccc(SCCCC/C(=C\c2ccc(C)c(C)c2)c2cc(F)cc(F)c2)cc1
InChIInChI=1S/C28H28F2O2S/c1-19-7-8-21(14-20(19)2)15-23(24-16-25(29)18-26(30)17-24)6-4-5-13-33-27-11-9-22(10-12-27)28(31)32-3/h7-12,14-18H,4-6,13H2,1-3H3/b23-15+
InChIKeyXEKHPGWOKDHHBP-HZHRSRAPSA-N
MW466.59 g/mol
LogP7.87
Rot. Bonds9

About methyl 4-[(E)-5-(3,5-difluorophenyl)-6-(3,4-dimethylphenyl)hex-5-enyl]sulfanylbenzoate

methyl 4-[(E)-5-(3,5-difluorophenyl)-6-(3,4-dimethylphenyl)hex-5-enyl]sulfanylbenzoate (PubChem CID 90330869) has the molecular formula C28H28F2O2S and a molecular weight of 466.59 g/mol. Its IUPAC name is methyl 4-[(E)-5-(3,5-difluorophenyl)-6-(3,4-dimethylphenyl)hex-5-enyl]sulfanylbenzoate.

Molecular Properties

Compound Namemethyl 4-[(E)-5-(3,5-difluorophenyl)-6-(3,4-dimethylphenyl)hex-5-enyl]sulfanylbenzoate
PubChem CID90330869
Molecular FormulaC28H28F2O2S
Molecular Weight466.59 g/mol
Exact Mass466.18
IUPAC Namemethyl 4-[(E)-5-(3,5-difluorophenyl)-6-(3,4-dimethylphenyl)hex-5-enyl]sulfanylbenzoate
SMILESCOC(=O)c1ccc(SCCCC/C(=C\c2ccc(C)c(C)c2)c2cc(F)cc(F)c2)cc1
InChIInChI=1S/C28H28F2O2S/c1-19-7-8-21(14-20(19)2)15-23(24-16-25(29)18-26(30)17-24)6-4-5-13-33-27-11-9-22(10-12-27)28(31)32-3/h7-12,14-18H,4-6,13H2,1-3H3/b23-15+
InChIKeyXEKHPGWOKDHHBP-HZHRSRAPSA-N
XLogP7.87
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.59
LogP ≤ 57.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[(E)-5-(3,5-difluorophenyl)-6-(3,4-dimethylphenyl)hex-5-enyl]sulfanylbenzoate?
The IUPAC name of methyl 4-[(E)-5-(3,5-difluorophenyl)-6-(3,4-dimethylphenyl)hex-5-enyl]sulfanylbenzoate (CID 90330869) is methyl 4-[(E)-5-(3,5-difluorophenyl)-6-(3,4-dimethylphenyl)hex-5-enyl]sulfanylbenzoate.
What is the SMILES notation for methyl 4-[(E)-5-(3,5-difluorophenyl)-6-(3,4-dimethylphenyl)hex-5-enyl]sulfanylbenzoate?
The canonical SMILES for methyl 4-[(E)-5-(3,5-difluorophenyl)-6-(3,4-dimethylphenyl)hex-5-enyl]sulfanylbenzoate is COC(=O)c1ccc(SCCCC/C(=C\c2ccc(C)c(C)c2)c2cc(F)cc(F)c2)cc1.
What is the InChIKey of methyl 4-[(E)-5-(3,5-difluorophenyl)-6-(3,4-dimethylphenyl)hex-5-enyl]sulfanylbenzoate?
The InChIKey is XEKHPGWOKDHHBP-HZHRSRAPSA-N. The full InChI is InChI=1S/C28H28F2O2S/c1-19-7-8-21(14-20(19)2)15-23(24-16-25(29)18-26(30)17-24)6-4-5-13-33-27-11-9-22(10-12-27)28(31)32-3/h7-12,14-18H,4-6,13H2,1-3H3/b23-15+.
What are the key properties of methyl 4-[(E)-5-(3,5-difluorophenyl)-6-(3,4-dimethylphenyl)hex-5-enyl]sulfanylbenzoate?
methyl 4-[(E)-5-(3,5-difluorophenyl)-6-(3,4-dimethylphenyl)hex-5-enyl]sulfanylbenzoate has a molecular weight of 466.59 g/mol, XLogP of 7.87, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(E)-5-(3,5-difluorophenyl)-6-(3,4-dimethylphenyl)hex-5-enyl]sulfanylbenzoate is sourced from PubChem (CID 90330869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).