[2-fluoro-4-[4-(2-methylprop-2-enoyloxy)-3-methylsulfanylphenyl]phenyl] 2-methylpropanoate

C21H21FO4S — CID 175631294

IUPAC[2-fluoro-4-[4-(2-methylprop-2-enoyloxy)-3-methylsulfanylphenyl]phenyl] 2-methylpropanoate
SMILESC=C(C)C(=O)Oc1ccc(-c2ccc(OC(=O)C(C)C)c(F)c2)cc1SC
InChIInChI=1S/C21H21FO4S/c1-12(2)20(23)25-17-8-6-14(10-16(17)22)15-7-9-18(19(11-15)27-5)26-21(24)13(3)4/h6-12H,3H2,1-2,4-5H3
InChIKeyRTATUXXBEZDMRD-UHFFFAOYSA-N
MW388.46 g/mol
LogP5.26
Rot. Bonds6

About [2-fluoro-4-[4-(2-methylprop-2-enoyloxy)-3-methylsulfanylphenyl]phenyl] 2-methylpropanoate

[2-fluoro-4-[4-(2-methylprop-2-enoyloxy)-3-methylsulfanylphenyl]phenyl] 2-methylpropanoate (PubChem CID 175631294) has the molecular formula C21H21FO4S and a molecular weight of 388.46 g/mol. Its IUPAC name is [2-fluoro-4-[4-(2-methylprop-2-enoyloxy)-3-methylsulfanylphenyl]phenyl] 2-methylpropanoate.

Molecular Properties

Compound Name[2-fluoro-4-[4-(2-methylprop-2-enoyloxy)-3-methylsulfanylphenyl]phenyl] 2-methylpropanoate
PubChem CID175631294
Molecular FormulaC21H21FO4S
Molecular Weight388.46 g/mol
Exact Mass388.11
IUPAC Name[2-fluoro-4-[4-(2-methylprop-2-enoyloxy)-3-methylsulfanylphenyl]phenyl] 2-methylpropanoate
SMILESC=C(C)C(=O)Oc1ccc(-c2ccc(OC(=O)C(C)C)c(F)c2)cc1SC
InChIInChI=1S/C21H21FO4S/c1-12(2)20(23)25-17-8-6-14(10-16(17)22)15-7-9-18(19(11-15)27-5)26-21(24)13(3)4/h6-12H,3H2,1-2,4-5H3
InChIKeyRTATUXXBEZDMRD-UHFFFAOYSA-N
XLogP5.26
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.46
LogP ≤ 55.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze [2-fluoro-4-[4-(2-methylprop-2-enoyloxy)-3-methylsulfanylphenyl]phenyl] 2-methylpropanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [2-fluoro-4-[4-(2-methylprop-2-enoyloxy)-3-methylsulfanylphenyl]phenyl] 2-methylpropanoate?
The IUPAC name of [2-fluoro-4-[4-(2-methylprop-2-enoyloxy)-3-methylsulfanylphenyl]phenyl] 2-methylpropanoate (CID 175631294) is [2-fluoro-4-[4-(2-methylprop-2-enoyloxy)-3-methylsulfanylphenyl]phenyl] 2-methylpropanoate.
What is the SMILES notation for [2-fluoro-4-[4-(2-methylprop-2-enoyloxy)-3-methylsulfanylphenyl]phenyl] 2-methylpropanoate?
The canonical SMILES for [2-fluoro-4-[4-(2-methylprop-2-enoyloxy)-3-methylsulfanylphenyl]phenyl] 2-methylpropanoate is C=C(C)C(=O)Oc1ccc(-c2ccc(OC(=O)C(C)C)c(F)c2)cc1SC.
What is the InChIKey of [2-fluoro-4-[4-(2-methylprop-2-enoyloxy)-3-methylsulfanylphenyl]phenyl] 2-methylpropanoate?
The InChIKey is RTATUXXBEZDMRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21FO4S/c1-12(2)20(23)25-17-8-6-14(10-16(17)22)15-7-9-18(19(11-15)27-5)26-21(24)13(3)4/h6-12H,3H2,1-2,4-5H3.
What are the key properties of [2-fluoro-4-[4-(2-methylprop-2-enoyloxy)-3-methylsulfanylphenyl]phenyl] 2-methylpropanoate?
[2-fluoro-4-[4-(2-methylprop-2-enoyloxy)-3-methylsulfanylphenyl]phenyl] 2-methylpropanoate has a molecular weight of 388.46 g/mol, XLogP of 5.26, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-fluoro-4-[4-(2-methylprop-2-enoyloxy)-3-methylsulfanylphenyl]phenyl] 2-methylpropanoate is sourced from PubChem (CID 175631294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).