[2-[1,1,1,3,3,3-hexafluoro-2-[2-(2-methylprop-2-enoyloxy)phenyl]propan-2-yl]phenyl] 2-methylprop-2-enoate

C23H18F6O4 — CID 22141672

IUPAC[2-[1,1,1,3,3,3-hexafluoro-2-[2-(2-methylprop-2-enoyloxy)phenyl]propan-2-yl]phenyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)Oc1ccccc1C(c1ccccc1OC(=O)C(=C)C)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C23H18F6O4/c1-13(2)19(30)32-17-11-7-5-9-15(17)21(22(24,25)26,23(27,28)29)16-10-6-8-12-18(16)33-20(31)14(3)4/h5-12H,1,3H2,2,4H3
InChIKeyOMSZHYAATRYCQG-UHFFFAOYSA-N
MW472.38 g/mol
LogP6.06
Rot. Bonds6

About [2-[1,1,1,3,3,3-hexafluoro-2-[2-(2-methylprop-2-enoyloxy)phenyl]propan-2-yl]phenyl] 2-methylprop-2-enoate

[2-[1,1,1,3,3,3-hexafluoro-2-[2-(2-methylprop-2-enoyloxy)phenyl]propan-2-yl]phenyl] 2-methylprop-2-enoate (PubChem CID 22141672) has the molecular formula C23H18F6O4 and a molecular weight of 472.38 g/mol. Its IUPAC name is [2-[1,1,1,3,3,3-hexafluoro-2-[2-(2-methylprop-2-enoyloxy)phenyl]propan-2-yl]phenyl] 2-methylprop-2-enoate.

Molecular Properties

Compound Name[2-[1,1,1,3,3,3-hexafluoro-2-[2-(2-methylprop-2-enoyloxy)phenyl]propan-2-yl]phenyl] 2-methylprop-2-enoate
PubChem CID22141672
Molecular FormulaC23H18F6O4
Molecular Weight472.38 g/mol
Exact Mass472.11
IUPAC Name[2-[1,1,1,3,3,3-hexafluoro-2-[2-(2-methylprop-2-enoyloxy)phenyl]propan-2-yl]phenyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)Oc1ccccc1C(c1ccccc1OC(=O)C(=C)C)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C23H18F6O4/c1-13(2)19(30)32-17-11-7-5-9-15(17)21(22(24,25)26,23(27,28)29)16-10-6-8-12-18(16)33-20(31)14(3)4/h5-12H,1,3H2,2,4H3
InChIKeyOMSZHYAATRYCQG-UHFFFAOYSA-N
XLogP6.06
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.38
LogP ≤ 56.06
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

[2-[1,2,2-tris[2-(2-methylprop-2-enoyloxy)phenyl]ethenyl]phenyl] 2-methylprop-2-enoate
CID 162511991
[2-[3-(4,4,4-trifluoro-3-hydroxy-2,3-dimethylbutan-2-yl)oxypentan-3-yl]phenyl] 2-methylprop-2-enoate
CID 129118587
(2-acetylphenyl) 2-methylprop-2-enoate
CID 19877902
[2-(1,1-dibromononyl)phenyl] 2-methylprop-2-enoate
CID 70386256
(2-ethenylphenyl) 2-methylprop-2-enoate
CID 19607397
(2-carbonochloridoylphenyl) 2-methylprop-2-enoate
CID 100943837
[2,3-bis(2-methylbutan-2-yl)phenyl] 2-methylprop-2-enoate
CID 175103447
N-tert-butyl-2-methylprop-2-enamide;(2-methylphenyl) 2-methylprop-2-enoate
CID 160689388
ethane;naphthalen-1-yl 2-methylprop-2-enoate
CID 91365419
[3-(2-aminopropan-2-yl)-2-ethylphenyl] 2-methylprop-2-enoate
CID 54145146
[2-[2,3,5,6-tetrafluoro-4-[2,3,5,6-tetrafluoro-4-[2-(2-methylprop-2-enoyloxy)phenoxy]phenyl]phenoxy]phenyl] 2-methylprop-2-enoate
CID 3092912
(2-propylphenyl) 2-methylprop-2-enoate
CID 22709190

Frequently Asked Questions

What is the IUPAC name of [2-[1,1,1,3,3,3-hexafluoro-2-[2-(2-methylprop-2-enoyloxy)phenyl]propan-2-yl]phenyl] 2-methylprop-2-enoate?
The IUPAC name of [2-[1,1,1,3,3,3-hexafluoro-2-[2-(2-methylprop-2-enoyloxy)phenyl]propan-2-yl]phenyl] 2-methylprop-2-enoate (CID 22141672) is [2-[1,1,1,3,3,3-hexafluoro-2-[2-(2-methylprop-2-enoyloxy)phenyl]propan-2-yl]phenyl] 2-methylprop-2-enoate.
What is the SMILES notation for [2-[1,1,1,3,3,3-hexafluoro-2-[2-(2-methylprop-2-enoyloxy)phenyl]propan-2-yl]phenyl] 2-methylprop-2-enoate?
The canonical SMILES for [2-[1,1,1,3,3,3-hexafluoro-2-[2-(2-methylprop-2-enoyloxy)phenyl]propan-2-yl]phenyl] 2-methylprop-2-enoate is C=C(C)C(=O)Oc1ccccc1C(c1ccccc1OC(=O)C(=C)C)(C(F)(F)F)C(F)(F)F.
What is the InChIKey of [2-[1,1,1,3,3,3-hexafluoro-2-[2-(2-methylprop-2-enoyloxy)phenyl]propan-2-yl]phenyl] 2-methylprop-2-enoate?
The InChIKey is OMSZHYAATRYCQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18F6O4/c1-13(2)19(30)32-17-11-7-5-9-15(17)21(22(24,25)26,23(27,28)29)16-10-6-8-12-18(16)33-20(31)14(3)4/h5-12H,1,3H2,2,4H3.
What are the key properties of [2-[1,1,1,3,3,3-hexafluoro-2-[2-(2-methylprop-2-enoyloxy)phenyl]propan-2-yl]phenyl] 2-methylprop-2-enoate?
[2-[1,1,1,3,3,3-hexafluoro-2-[2-(2-methylprop-2-enoyloxy)phenyl]propan-2-yl]phenyl] 2-methylprop-2-enoate has a molecular weight of 472.38 g/mol, XLogP of 6.06, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[1,1,1,3,3,3-hexafluoro-2-[2-(2-methylprop-2-enoyloxy)phenyl]propan-2-yl]phenyl] 2-methylprop-2-enoate is sourced from PubChem (CID 22141672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).