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

C27H25FO4 — CID 134268782

IUPAC[3-fluoro-4-[4-[4-(2-methylprop-2-enoyloxy)phenyl]phenyl]phenyl] 2,2-dimethylpropanoate
SMILESC=C(C)C(=O)Oc1ccc(-c2ccc(-c3ccc(OC(=O)C(C)(C)C)cc3F)cc2)cc1
InChIInChI=1S/C27H25FO4/c1-17(2)25(29)31-21-12-10-19(11-13-21)18-6-8-20(9-7-18)23-15-14-22(16-24(23)28)32-26(30)27(3,4)5/h6-16H,1H2,2-5H3
InChIKeyXFGSDRCMJKXELU-UHFFFAOYSA-N
MW432.49 g/mol
LogP6.59
Rot. Bonds5

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

[3-fluoro-4-[4-[4-(2-methylprop-2-enoyloxy)phenyl]phenyl]phenyl] 2,2-dimethylpropanoate (PubChem CID 134268782) has the molecular formula C27H25FO4 and a molecular weight of 432.49 g/mol. Its IUPAC name is [3-fluoro-4-[4-[4-(2-methylprop-2-enoyloxy)phenyl]phenyl]phenyl] 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[3-fluoro-4-[4-[4-(2-methylprop-2-enoyloxy)phenyl]phenyl]phenyl] 2,2-dimethylpropanoate
PubChem CID134268782
Molecular FormulaC27H25FO4
Molecular Weight432.49 g/mol
Exact Mass432.17
IUPAC Name[3-fluoro-4-[4-[4-(2-methylprop-2-enoyloxy)phenyl]phenyl]phenyl] 2,2-dimethylpropanoate
SMILESC=C(C)C(=O)Oc1ccc(-c2ccc(-c3ccc(OC(=O)C(C)(C)C)cc3F)cc2)cc1
InChIInChI=1S/C27H25FO4/c1-17(2)25(29)31-21-12-10-19(11-13-21)18-6-8-20(9-7-18)23-15-14-22(16-24(23)28)32-26(30)27(3,4)5/h6-16H,1H2,2-5H3
InChIKeyXFGSDRCMJKXELU-UHFFFAOYSA-N
XLogP6.59
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.49
LogP ≤ 56.59
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-[3-(2-methylprop-2-enoyloxy)-4-[4-(2-methylprop-2-enoyloxy)phenyl]phenyl]phenyl] 2,2-dimethylpropanoate
CID 135266625
[4-[4-(2-fluoro-4-prop-2-enoyloxyphenyl)phenyl]phenyl] 2-methylprop-2-enoate
CID 147470296
[4-[2-fluoro-4-(4-hydroxyphenyl)phenyl]phenyl] 2-methylprop-2-enoate
CID 139541987
[4-[2-ethyl-4-(2-methylprop-2-enoyloxy)phenyl]phenyl] 2,2-dimethylpropanoate
CID 146641107
[4-[4-(2-fluoro-4-propanoyloxyphenyl)phenyl]phenyl] 2-methylprop-2-enoate
CID 146508311
[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
[3-fluoro-4-[4-(2-methylprop-2-enoyloxy)phenyl]phenyl] 2-methylpropanoate
CID 126514909
[2-fluoro-4-[4-(2-methylprop-2-enoyloxy)phenyl]phenyl] 2,2-dimethylpropanoate
CID 123859722
[4-[2-ethoxy-4-(2-methylprop-2-enoyloxy)phenyl]-3-fluorophenyl] 2,2-dimethylpropanoate
CID 170069741
[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 [3-fluoro-4-[4-[4-(2-methylprop-2-enoyloxy)phenyl]phenyl]phenyl] 2,2-dimethylpropanoate?
The IUPAC name of [3-fluoro-4-[4-[4-(2-methylprop-2-enoyloxy)phenyl]phenyl]phenyl] 2,2-dimethylpropanoate (CID 134268782) is [3-fluoro-4-[4-[4-(2-methylprop-2-enoyloxy)phenyl]phenyl]phenyl] 2,2-dimethylpropanoate.
What is the SMILES notation for [3-fluoro-4-[4-[4-(2-methylprop-2-enoyloxy)phenyl]phenyl]phenyl] 2,2-dimethylpropanoate?
The canonical SMILES for [3-fluoro-4-[4-[4-(2-methylprop-2-enoyloxy)phenyl]phenyl]phenyl] 2,2-dimethylpropanoate is C=C(C)C(=O)Oc1ccc(-c2ccc(-c3ccc(OC(=O)C(C)(C)C)cc3F)cc2)cc1.
What is the InChIKey of [3-fluoro-4-[4-[4-(2-methylprop-2-enoyloxy)phenyl]phenyl]phenyl] 2,2-dimethylpropanoate?
The InChIKey is XFGSDRCMJKXELU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25FO4/c1-17(2)25(29)31-21-12-10-19(11-13-21)18-6-8-20(9-7-18)23-15-14-22(16-24(23)28)32-26(30)27(3,4)5/h6-16H,1H2,2-5H3.
What are the key properties of [3-fluoro-4-[4-[4-(2-methylprop-2-enoyloxy)phenyl]phenyl]phenyl] 2,2-dimethylpropanoate?
[3-fluoro-4-[4-[4-(2-methylprop-2-enoyloxy)phenyl]phenyl]phenyl] 2,2-dimethylpropanoate has a molecular weight of 432.49 g/mol, XLogP of 6.59, 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-[4-(2-methylprop-2-enoyloxy)phenyl]phenyl]phenyl] 2,2-dimethylpropanoate is sourced from PubChem (CID 134268782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).