[2-fluoro-4-[4-(2-methylprop-2-enoyloxy)phenyl]phenyl] 2,2-dimethylpropanoate

C21H21FO4 — CID 123859722

IUPAC[2-fluoro-4-[4-(2-methylprop-2-enoyloxy)phenyl]phenyl] 2,2-dimethylpropanoate
SMILESC=C(C)C(=O)Oc1ccc(-c2ccc(OC(=O)C(C)(C)C)c(F)c2)cc1
InChIInChI=1S/C21H21FO4/c1-13(2)19(23)25-16-9-6-14(7-10-16)15-8-11-18(17(22)12-15)26-20(24)21(3,4)5/h6-12H,1H2,2-5H3
InChIKeyJNHJGIVSAIONDQ-UHFFFAOYSA-N
MW356.39 g/mol
LogP4.93
Rot. Bonds4

About [2-fluoro-4-[4-(2-methylprop-2-enoyloxy)phenyl]phenyl] 2,2-dimethylpropanoate

[2-fluoro-4-[4-(2-methylprop-2-enoyloxy)phenyl]phenyl] 2,2-dimethylpropanoate (PubChem CID 123859722) has the molecular formula C21H21FO4 and a molecular weight of 356.39 g/mol. Its IUPAC name is [2-fluoro-4-[4-(2-methylprop-2-enoyloxy)phenyl]phenyl] 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[2-fluoro-4-[4-(2-methylprop-2-enoyloxy)phenyl]phenyl] 2,2-dimethylpropanoate
PubChem CID123859722
Molecular FormulaC21H21FO4
Molecular Weight356.39 g/mol
Exact Mass356.14
IUPAC Name[2-fluoro-4-[4-(2-methylprop-2-enoyloxy)phenyl]phenyl] 2,2-dimethylpropanoate
SMILESC=C(C)C(=O)Oc1ccc(-c2ccc(OC(=O)C(C)(C)C)c(F)c2)cc1
InChIInChI=1S/C21H21FO4/c1-13(2)19(23)25-16-9-6-14(7-10-16)15-8-11-18(17(22)12-15)26-20(24)21(3,4)5/h6-12H,1H2,2-5H3
InChIKeyJNHJGIVSAIONDQ-UHFFFAOYSA-N
XLogP4.93
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.39
LogP ≤ 54.93
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-[3-fluoro-4-(2-methylprop-2-enoyloxy)phenyl]phenyl] 2-methylprop-2-enoate
CID 20751930
[2-fluoro-4-[4-(3-methylbuta-1,3-dien-2-yloxy)phenyl]phenyl] 2-methylprop-2-enoate
CID 145261223
[4-[2-ethoxy-4-(2-methylprop-2-enoyloxy)phenyl]-2-fluorophenyl] 2,2-dimethylpropanoate
CID 170106179
[2-fluoro-4-[4-(2-methylprop-2-enoyloxy)phenyl]phenyl] 3-methylbut-3-enoate
CID 145418981
[2-fluoro-4-(4-methoxyphenyl)phenyl] 2-methylprop-2-enoate;formaldehyde;2-methylprop-1-ene
CID 145389577
[3-fluoro-4-[4-[4-(2-methylprop-2-enoyloxy)phenyl]phenyl]phenyl] 2,2-dimethylpropanoate
CID 134268782
[4-[3,5-dimethyl-4-(2-methylprop-2-enoyloxy)phenyl]phenyl] 2-methylprop-2-enoate;[4-[3-fluoro-4-(2-methylprop-2-enoyloxy)phenyl]phenyl] 2-methylprop-2-enoate;[4-[4-(2-methylprop-2-enoyloxy)phenyl]phenyl] 2-methylprop-2-enoate
CID 160953819
[2-fluoro-4-(4-methylphenyl)phenyl] 2-methylprop-2-enoate
CID 118147418
[4-[3-(2-methylprop-2-enoyloxy)-4-[4-(2-methylprop-2-enoyloxy)phenyl]phenyl]phenyl] 2,2-dimethylpropanoate
CID 135266625
[2-fluoro-4-[4-[2-hydroxy-2-methyl-1-(2-methylprop-2-enoyloxy)propyl]phenyl]phenyl] 2,2-dimethylpropanoate
CID 166919626
[4-[3-ethyl-4-(2-methylprop-2-enoyloxy)phenyl]phenyl] 2,2-dimethylpropanoate
CID 174141964
[4-(3-fluoro-4-methylphenyl)phenyl] 2-methylprop-2-enoate
CID 121372601

Frequently Asked Questions

What is the IUPAC name of [2-fluoro-4-[4-(2-methylprop-2-enoyloxy)phenyl]phenyl] 2,2-dimethylpropanoate?
The IUPAC name of [2-fluoro-4-[4-(2-methylprop-2-enoyloxy)phenyl]phenyl] 2,2-dimethylpropanoate (CID 123859722) is [2-fluoro-4-[4-(2-methylprop-2-enoyloxy)phenyl]phenyl] 2,2-dimethylpropanoate.
What is the SMILES notation for [2-fluoro-4-[4-(2-methylprop-2-enoyloxy)phenyl]phenyl] 2,2-dimethylpropanoate?
The canonical SMILES for [2-fluoro-4-[4-(2-methylprop-2-enoyloxy)phenyl]phenyl] 2,2-dimethylpropanoate is C=C(C)C(=O)Oc1ccc(-c2ccc(OC(=O)C(C)(C)C)c(F)c2)cc1.
What is the InChIKey of [2-fluoro-4-[4-(2-methylprop-2-enoyloxy)phenyl]phenyl] 2,2-dimethylpropanoate?
The InChIKey is JNHJGIVSAIONDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21FO4/c1-13(2)19(23)25-16-9-6-14(7-10-16)15-8-11-18(17(22)12-15)26-20(24)21(3,4)5/h6-12H,1H2,2-5H3.
What are the key properties of [2-fluoro-4-[4-(2-methylprop-2-enoyloxy)phenyl]phenyl] 2,2-dimethylpropanoate?
[2-fluoro-4-[4-(2-methylprop-2-enoyloxy)phenyl]phenyl] 2,2-dimethylpropanoate has a molecular weight of 356.39 g/mol, XLogP of 4.93, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-fluoro-4-[4-(2-methylprop-2-enoyloxy)phenyl]phenyl] 2,2-dimethylpropanoate is sourced from PubChem (CID 123859722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).