[4-[2-fluoro-4-(2-methylprop-2-enoyloxy)phenyl]phenyl] 2-methylprop-2-enoate;methane

C21H21FO4 — CID 157390432

IUPAC[4-[2-fluoro-4-(2-methylprop-2-enoyloxy)phenyl]phenyl] 2-methylprop-2-enoate;methane
SMILESC.C=C(C)C(=O)Oc1ccc(-c2ccc(OC(=O)C(=C)C)cc2F)cc1
InChIInChI=1S/C20H17FO4.CH4/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;/h5-11H,1,3H2,2,4H3;1H4
InChIKeyBLYBPBNWXUOZAI-UHFFFAOYSA-N
MW356.39 g/mol
LogP5.09
Rot. Bonds5

About [4-[2-fluoro-4-(2-methylprop-2-enoyloxy)phenyl]phenyl] 2-methylprop-2-enoate;methane

[4-[2-fluoro-4-(2-methylprop-2-enoyloxy)phenyl]phenyl] 2-methylprop-2-enoate;methane (PubChem CID 157390432) has the molecular formula C21H21FO4 and a molecular weight of 356.39 g/mol. Its IUPAC name is [4-[2-fluoro-4-(2-methylprop-2-enoyloxy)phenyl]phenyl] 2-methylprop-2-enoate;methane.

Molecular Properties

Compound Name[4-[2-fluoro-4-(2-methylprop-2-enoyloxy)phenyl]phenyl] 2-methylprop-2-enoate;methane
PubChem CID157390432
Molecular FormulaC21H21FO4
Molecular Weight356.39 g/mol
Exact Mass356.14
IUPAC Name[4-[2-fluoro-4-(2-methylprop-2-enoyloxy)phenyl]phenyl] 2-methylprop-2-enoate;methane
SMILESC.C=C(C)C(=O)Oc1ccc(-c2ccc(OC(=O)C(=C)C)cc2F)cc1
InChIInChI=1S/C20H17FO4.CH4/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;/h5-11H,1,3H2,2,4H3;1H4
InChIKeyBLYBPBNWXUOZAI-UHFFFAOYSA-N
XLogP5.09
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500356.39
LogP ≤ 55.09
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-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
[3-fluoro-4-[4-(2-methylprop-2-enoyloxy)phenyl]phenyl] 2-methylpropanoate
CID 126514909
[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-[2-fluoro-4-(1-hydroxy-2-methylprop-2-enoxy)phenyl]phenyl] 2-methylprop-2-enoate
CID 126595774
[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
[3-[3-fluoro-4-[4-(2-methylprop-2-enoyloxy)phenyl]phenoxy]-3-oxopropyl] 2-methylprop-2-enoate
CID 118181749
[4-[3-fluoro-4-[2-fluoro-4-(2-methylprop-2-enoyloxy)phenyl]phenyl]-3-methylphenyl] 2-methylprop-2-enoate
CID 168727534
[4-[2-fluoro-4-[2-[4-[2-fluoro-4-(2-methylprop-2-enoyloxy)phenyl]-2,6-dimethylphenyl]propan-2-yloxy]phenyl]phenyl] 2-methylprop-2-enoate
CID 155219909

Frequently Asked Questions

What is the IUPAC name of [4-[2-fluoro-4-(2-methylprop-2-enoyloxy)phenyl]phenyl] 2-methylprop-2-enoate;methane?
The IUPAC name of [4-[2-fluoro-4-(2-methylprop-2-enoyloxy)phenyl]phenyl] 2-methylprop-2-enoate;methane (CID 157390432) is [4-[2-fluoro-4-(2-methylprop-2-enoyloxy)phenyl]phenyl] 2-methylprop-2-enoate;methane.
What is the SMILES notation for [4-[2-fluoro-4-(2-methylprop-2-enoyloxy)phenyl]phenyl] 2-methylprop-2-enoate;methane?
The canonical SMILES for [4-[2-fluoro-4-(2-methylprop-2-enoyloxy)phenyl]phenyl] 2-methylprop-2-enoate;methane is C.C=C(C)C(=O)Oc1ccc(-c2ccc(OC(=O)C(=C)C)cc2F)cc1.
What is the InChIKey of [4-[2-fluoro-4-(2-methylprop-2-enoyloxy)phenyl]phenyl] 2-methylprop-2-enoate;methane?
The InChIKey is BLYBPBNWXUOZAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17FO4.CH4/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;/h5-11H,1,3H2,2,4H3;1H4.
What are the key properties of [4-[2-fluoro-4-(2-methylprop-2-enoyloxy)phenyl]phenyl] 2-methylprop-2-enoate;methane?
[4-[2-fluoro-4-(2-methylprop-2-enoyloxy)phenyl]phenyl] 2-methylprop-2-enoate;methane has a molecular weight of 356.39 g/mol, XLogP of 5.09, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-fluoro-4-(2-methylprop-2-enoyloxy)phenyl]phenyl] 2-methylprop-2-enoate;methane is sourced from PubChem (CID 157390432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).