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

C20H19FO4 — CID 126514909

IUPAC[3-fluoro-4-[4-(2-methylprop-2-enoyloxy)phenyl]phenyl] 2-methylpropanoate
SMILESC=C(C)C(=O)Oc1ccc(-c2ccc(OC(=O)C(C)C)cc2F)cc1
InChIInChI=1S/C20H19FO4/c1-12(2)19(22)24-15-7-5-14(6-8-15)17-10-9-16(11-18(17)21)25-20(23)13(3)4/h5-11,13H,1H2,2-4H3
InChIKeyTVKATJHTMOIBBM-UHFFFAOYSA-N
MW342.37 g/mol
LogP4.54
Rot. Bonds5

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

[3-fluoro-4-[4-(2-methylprop-2-enoyloxy)phenyl]phenyl] 2-methylpropanoate (PubChem CID 126514909) has the molecular formula C20H19FO4 and a molecular weight of 342.37 g/mol. Its IUPAC name is [3-fluoro-4-[4-(2-methylprop-2-enoyloxy)phenyl]phenyl] 2-methylpropanoate.

Molecular Properties

Compound Name[3-fluoro-4-[4-(2-methylprop-2-enoyloxy)phenyl]phenyl] 2-methylpropanoate
PubChem CID126514909
Molecular FormulaC20H19FO4
Molecular Weight342.37 g/mol
Exact Mass342.13
IUPAC Name[3-fluoro-4-[4-(2-methylprop-2-enoyloxy)phenyl]phenyl] 2-methylpropanoate
SMILESC=C(C)C(=O)Oc1ccc(-c2ccc(OC(=O)C(C)C)cc2F)cc1
InChIInChI=1S/C20H19FO4/c1-12(2)19(22)24-15-7-5-14(6-8-15)17-10-9-16(11-18(17)21)25-20(23)13(3)4/h5-11,13H,1H2,2-4H3
InChIKeyTVKATJHTMOIBBM-UHFFFAOYSA-N
XLogP4.54
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.37
LogP ≤ 54.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-[2-fluoro-4-(2-methylprop-2-enoyloxy)phenyl]phenyl] 2-methylprop-2-enoate;methane
CID 157390432
[4-[2-fluoro-4-(1-hydroxy-2-methylprop-2-enoxy)phenyl]phenyl] 2-methylprop-2-enoate
CID 126595774
[4-(2-fluoro-4-prop-2-enoyloxyphenyl)phenyl] 2-methylprop-2-enoate
CID 122660267
[4-[4-(2-fluoro-4-prop-2-enoyloxyphenyl)phenyl]phenyl] 2-methylprop-2-enoate
CID 147470296
[4-[4-(2-fluoro-4-propanoyloxyphenyl)phenyl]phenyl] 2-methylprop-2-enoate
CID 146508311
[3-fluoro-4-[4-[4-(2-methylprop-2-enoyloxy)phenyl]phenyl]phenyl] 2,2-dimethylpropanoate
CID 134268782
[4-[3-fluoro-4-[4-[3-(2-methylprop-2-enoyloxy)propoxy]phenyl]phenyl]phenyl] 2-methylpropanoate
CID 155156866
[3-[3-fluoro-4-[4-(2-methylprop-2-enoyloxy)phenyl]phenoxy]-3-oxopropyl] 2-methylprop-2-enoate
CID 118181749
[2-[4-(2-methylprop-2-enoyloxy)phenyl]-5-[4-[4-(2-methylprop-2-enoyloxy)phenyl]phenyl]phenyl] 2-methylpropanoate
CID 144772065
[3-fluoro-4-[4-(2-methylprop-2-enoxy)phenyl]phenyl] 2-methylprop-2-enoate
CID 146620506
[4-[2-fluoro-4-(4-hydroxyphenyl)phenyl]phenyl] 2-methylprop-2-enoate
CID 139541987
[3-fluoro-4-[7-[2-fluoro-4-(2-methylprop-2-enoyloxy)phenyl]-9-methylidenefluoren-2-yl]phenyl] 2-methylprop-2-enoate
CID 154680109

Frequently Asked Questions

What is the IUPAC name of [3-fluoro-4-[4-(2-methylprop-2-enoyloxy)phenyl]phenyl] 2-methylpropanoate?
The IUPAC name of [3-fluoro-4-[4-(2-methylprop-2-enoyloxy)phenyl]phenyl] 2-methylpropanoate (CID 126514909) is [3-fluoro-4-[4-(2-methylprop-2-enoyloxy)phenyl]phenyl] 2-methylpropanoate.
What is the SMILES notation for [3-fluoro-4-[4-(2-methylprop-2-enoyloxy)phenyl]phenyl] 2-methylpropanoate?
The canonical SMILES for [3-fluoro-4-[4-(2-methylprop-2-enoyloxy)phenyl]phenyl] 2-methylpropanoate is C=C(C)C(=O)Oc1ccc(-c2ccc(OC(=O)C(C)C)cc2F)cc1.
What is the InChIKey of [3-fluoro-4-[4-(2-methylprop-2-enoyloxy)phenyl]phenyl] 2-methylpropanoate?
The InChIKey is TVKATJHTMOIBBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19FO4/c1-12(2)19(22)24-15-7-5-14(6-8-15)17-10-9-16(11-18(17)21)25-20(23)13(3)4/h5-11,13H,1H2,2-4H3.
What are the key properties of [3-fluoro-4-[4-(2-methylprop-2-enoyloxy)phenyl]phenyl] 2-methylpropanoate?
[3-fluoro-4-[4-(2-methylprop-2-enoyloxy)phenyl]phenyl] 2-methylpropanoate has a molecular weight of 342.37 g/mol, XLogP of 4.54, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-fluoro-4-[4-(2-methylprop-2-enoyloxy)phenyl]phenyl] 2-methylpropanoate is sourced from PubChem (CID 126514909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).