2,2,2-trifluoroethyl 4-[4-[6-(4-ethenylphenoxy)hexoxy]phenyl]benzoate

C29H29F3O4 — CID 102125036

IUPAC2,2,2-trifluoroethyl 4-[4-[6-(4-ethenylphenoxy)hexoxy]phenyl]benzoate
SMILESC=Cc1ccc(OCCCCCCOc2ccc(-c3ccc(C(=O)OCC(F)(F)F)cc3)cc2)cc1
InChIInChI=1S/C29H29F3O4/c1-2-22-7-15-26(16-8-22)34-19-5-3-4-6-20-35-27-17-13-24(14-18-27)23-9-11-25(12-10-23)28(33)36-21-29(30,31)32/h2,7-18H,1,3-6,19-21H2
InChIKeyGHYZPKCWIGSSMM-UHFFFAOYSA-N
MW498.54 g/mol
LogP7.73
Rot. Bonds13

About 2,2,2-trifluoroethyl 4-[4-[6-(4-ethenylphenoxy)hexoxy]phenyl]benzoate

2,2,2-trifluoroethyl 4-[4-[6-(4-ethenylphenoxy)hexoxy]phenyl]benzoate (PubChem CID 102125036) has the molecular formula C29H29F3O4 and a molecular weight of 498.54 g/mol. Its IUPAC name is 2,2,2-trifluoroethyl 4-[4-[6-(4-ethenylphenoxy)hexoxy]phenyl]benzoate.

Molecular Properties

Compound Name2,2,2-trifluoroethyl 4-[4-[6-(4-ethenylphenoxy)hexoxy]phenyl]benzoate
PubChem CID102125036
Molecular FormulaC29H29F3O4
Molecular Weight498.54 g/mol
Exact Mass498.20
IUPAC Name2,2,2-trifluoroethyl 4-[4-[6-(4-ethenylphenoxy)hexoxy]phenyl]benzoate
SMILESC=Cc1ccc(OCCCCCCOc2ccc(-c3ccc(C(=O)OCC(F)(F)F)cc3)cc2)cc1
InChIInChI=1S/C29H29F3O4/c1-2-22-7-15-26(16-8-22)34-19-5-3-4-6-20-35-27-17-13-24(14-18-27)23-9-11-25(12-10-23)28(33)36-21-29(30,31)32/h2,7-18H,1,3-6,19-21H2
InChIKeyGHYZPKCWIGSSMM-UHFFFAOYSA-N
XLogP7.73
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.54
LogP ≤ 57.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(2,3,4,5,6-pentafluorophenyl) 4-[4-[6-(4-ethenylphenoxy)hexoxy]phenyl]benzoate
CID 102125037
ethyl 4-[4-(4-ethenylphenoxy)butoxy]benzoate
CID 102095927
1-ethenyl-4-[6-(4-ethenylphenoxy)hexoxy]benzene
CID 66919086
2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptyl 4-(4-octoxyphenyl)benzoate
CID 88619842
5-bromopentyl 4-ethenylbenzoate
CID 54019940
2,2,3,3-tetrafluoropropyl 4-(4-butoxyphenyl)benzoate
CID 21180058
2,2,3,3,4,4,5,5-octafluoropentyl 4-(4-hexoxyphenyl)benzoate
CID 19776078
1-O-tridecyl 4-O-(2,2,2-trifluoroethyl) benzene-1,4-dicarboxylate
CID 91738574
1-O-nonyl 4-O-(2,2,2-trifluoroethyl) benzene-1,4-dicarboxylate
CID 91736767
hexyl 4-ethenylbenzoate
CID 12541506
1-O-hexyl 4-O-(2,2,2-trifluoroethyl) benzene-1,4-dicarboxylate
CID 91736771
[3-(4-decoxybenzoyl)oxy-2,2-bis[(4-decoxybenzoyl)oxymethyl]propyl] 4-decoxybenzoate
CID 100970929

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoroethyl 4-[4-[6-(4-ethenylphenoxy)hexoxy]phenyl]benzoate?
The IUPAC name of 2,2,2-trifluoroethyl 4-[4-[6-(4-ethenylphenoxy)hexoxy]phenyl]benzoate (CID 102125036) is 2,2,2-trifluoroethyl 4-[4-[6-(4-ethenylphenoxy)hexoxy]phenyl]benzoate.
What is the SMILES notation for 2,2,2-trifluoroethyl 4-[4-[6-(4-ethenylphenoxy)hexoxy]phenyl]benzoate?
The canonical SMILES for 2,2,2-trifluoroethyl 4-[4-[6-(4-ethenylphenoxy)hexoxy]phenyl]benzoate is C=Cc1ccc(OCCCCCCOc2ccc(-c3ccc(C(=O)OCC(F)(F)F)cc3)cc2)cc1.
What is the InChIKey of 2,2,2-trifluoroethyl 4-[4-[6-(4-ethenylphenoxy)hexoxy]phenyl]benzoate?
The InChIKey is GHYZPKCWIGSSMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29F3O4/c1-2-22-7-15-26(16-8-22)34-19-5-3-4-6-20-35-27-17-13-24(14-18-27)23-9-11-25(12-10-23)28(33)36-21-29(30,31)32/h2,7-18H,1,3-6,19-21H2.
What are the key properties of 2,2,2-trifluoroethyl 4-[4-[6-(4-ethenylphenoxy)hexoxy]phenyl]benzoate?
2,2,2-trifluoroethyl 4-[4-[6-(4-ethenylphenoxy)hexoxy]phenyl]benzoate has a molecular weight of 498.54 g/mol, XLogP of 7.73, 13 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoroethyl 4-[4-[6-(4-ethenylphenoxy)hexoxy]phenyl]benzoate is sourced from PubChem (CID 102125036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).