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

C21H19FO4S — CID 160908180

IUPAC[4-[3-fluoro-4-(2-methylprop-2-enoyloxy)phenyl]-3-methylsulfanylphenyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)Oc1ccc(-c2ccc(OC(=O)C(=C)C)c(F)c2)c(SC)c1
InChIInChI=1S/C21H19FO4S/c1-12(2)20(23)25-15-7-8-16(19(11-15)27-5)14-6-9-18(17(22)10-14)26-21(24)13(3)4/h6-11H,1,3H2,2,4-5H3
InChIKeySQKNUZZOXVDNQG-UHFFFAOYSA-N
MW386.44 g/mol
LogP5.18
Rot. Bonds6

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

[4-[3-fluoro-4-(2-methylprop-2-enoyloxy)phenyl]-3-methylsulfanylphenyl] 2-methylprop-2-enoate (PubChem CID 160908180) has the molecular formula C21H19FO4S and a molecular weight of 386.44 g/mol. Its IUPAC name is [4-[3-fluoro-4-(2-methylprop-2-enoyloxy)phenyl]-3-methylsulfanylphenyl] 2-methylprop-2-enoate.

Molecular Properties

Compound Name[4-[3-fluoro-4-(2-methylprop-2-enoyloxy)phenyl]-3-methylsulfanylphenyl] 2-methylprop-2-enoate
PubChem CID160908180
Molecular FormulaC21H19FO4S
Molecular Weight386.44 g/mol
Exact Mass386.10
IUPAC Name[4-[3-fluoro-4-(2-methylprop-2-enoyloxy)phenyl]-3-methylsulfanylphenyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)Oc1ccc(-c2ccc(OC(=O)C(=C)C)c(F)c2)c(SC)c1
InChIInChI=1S/C21H19FO4S/c1-12(2)20(23)25-15-7-8-16(19(11-15)27-5)14-6-9-18(17(22)10-14)26-21(24)13(3)4/h6-11H,1,3H2,2,4-5H3
InChIKeySQKNUZZOXVDNQG-UHFFFAOYSA-N
XLogP5.18
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.44
LogP ≤ 55.18
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'}

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Related Compounds

[4-[4-[3-fluoro-4-(2-methylprop-2-enoyloxy)phenyl]-3-methylphenyl]-3-methylphenyl] 2-methylprop-2-enoate
CID 168727535
[4-[3-fluoro-4-[3-fluoro-4-(2-methylprop-2-enoyloxy)phenyl]phenyl]-3-methoxyphenyl] 2-methylprop-2-enoate
CID 168727554
[4-[3-fluoro-4-(2-methylprop-2-enoyloxy)phenyl]phenyl] 2-methylprop-2-enoate
CID 20751930
[4-[4-[4-(1-hydroxy-2-methylprop-2-enoxy)-2-(2-methylprop-2-enoyloxy)phenyl]-2-methylsulfanylphenyl]phenyl] 2-methylprop-2-enoate
CID 166651116
[2-fluoro-4-(2-fluorophenyl)phenyl] 2-methylprop-2-enoate
CID 138567323
[2-fluoro-4-[4-(2-methylprop-2-enoyloxy)phenyl]phenyl] 3-methylbut-3-enoate
CID 145418981
[2-fluoro-4-(2-fluoro-4-prop-1-en-2-ylphenyl)phenyl] 2-methylprop-2-enoate
CID 129059905
[4-[3-fluoro-4-[2-fluoro-4-(2-methylprop-2-enoyloxy)phenyl]phenyl]-3-methylphenyl] 2-methylprop-2-enoate
CID 168727534
[2-fluoro-4-[4-(3-methylbuta-1,3-dien-2-yloxy)phenyl]phenyl] 2-methylprop-2-enoate
CID 145261223
[2-fluoro-4-(4-methoxyphenyl)phenyl] 2-methylprop-2-enoate;formaldehyde;2-methylprop-1-ene
CID 145389577
[4-[2-ethoxy-4-(2-methylprop-2-enoyloxy)phenyl]-2-fluorophenyl] 2,2-dimethylpropanoate
CID 170106179
[4-[2-fluoro-4-(2-methylprop-2-enoyloxy)phenyl]phenyl] 2-methylprop-2-enoate;methane
CID 157390432

Frequently Asked Questions

What is the IUPAC name of [4-[3-fluoro-4-(2-methylprop-2-enoyloxy)phenyl]-3-methylsulfanylphenyl] 2-methylprop-2-enoate?
The IUPAC name of [4-[3-fluoro-4-(2-methylprop-2-enoyloxy)phenyl]-3-methylsulfanylphenyl] 2-methylprop-2-enoate (CID 160908180) is [4-[3-fluoro-4-(2-methylprop-2-enoyloxy)phenyl]-3-methylsulfanylphenyl] 2-methylprop-2-enoate.
What is the SMILES notation for [4-[3-fluoro-4-(2-methylprop-2-enoyloxy)phenyl]-3-methylsulfanylphenyl] 2-methylprop-2-enoate?
The canonical SMILES for [4-[3-fluoro-4-(2-methylprop-2-enoyloxy)phenyl]-3-methylsulfanylphenyl] 2-methylprop-2-enoate is C=C(C)C(=O)Oc1ccc(-c2ccc(OC(=O)C(=C)C)c(F)c2)c(SC)c1.
What is the InChIKey of [4-[3-fluoro-4-(2-methylprop-2-enoyloxy)phenyl]-3-methylsulfanylphenyl] 2-methylprop-2-enoate?
The InChIKey is SQKNUZZOXVDNQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19FO4S/c1-12(2)20(23)25-15-7-8-16(19(11-15)27-5)14-6-9-18(17(22)10-14)26-21(24)13(3)4/h6-11H,1,3H2,2,4-5H3.
What are the key properties of [4-[3-fluoro-4-(2-methylprop-2-enoyloxy)phenyl]-3-methylsulfanylphenyl] 2-methylprop-2-enoate?
[4-[3-fluoro-4-(2-methylprop-2-enoyloxy)phenyl]-3-methylsulfanylphenyl] 2-methylprop-2-enoate has a molecular weight of 386.44 g/mol, XLogP of 5.18, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[3-fluoro-4-(2-methylprop-2-enoyloxy)phenyl]-3-methylsulfanylphenyl] 2-methylprop-2-enoate is sourced from PubChem (CID 160908180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).