cyclopenta-2,4-dien-1-yl 4-[4-[4-(trifluoromethyl)benzoyl]oxyphenyl]benzoate

C26H17F3O4 — CID 102250826

IUPACcyclopenta-2,4-dien-1-yl 4-[4-[4-(trifluoromethyl)benzoyl]oxyphenyl]benzoate
SMILESO=C(Oc1ccc(-c2ccc(C(=O)OC3C=CC=C3)cc2)cc1)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C26H17F3O4/c27-26(28,29)21-13-9-20(10-14-21)25(31)33-23-15-11-18(12-16-23)17-5-7-19(8-6-17)24(30)32-22-3-1-2-4-22/h1-16,22H
InChIKeyIVJUCGOZJVQRPH-UHFFFAOYSA-N
MW450.41 g/mol
LogP6.24
Rot. Bonds5

About cyclopenta-2,4-dien-1-yl 4-[4-[4-(trifluoromethyl)benzoyl]oxyphenyl]benzoate

cyclopenta-2,4-dien-1-yl 4-[4-[4-(trifluoromethyl)benzoyl]oxyphenyl]benzoate (PubChem CID 102250826) has the molecular formula C26H17F3O4 and a molecular weight of 450.41 g/mol. Its IUPAC name is cyclopenta-2,4-dien-1-yl 4-[4-[4-(trifluoromethyl)benzoyl]oxyphenyl]benzoate.

Molecular Properties

Compound Namecyclopenta-2,4-dien-1-yl 4-[4-[4-(trifluoromethyl)benzoyl]oxyphenyl]benzoate
PubChem CID102250826
Molecular FormulaC26H17F3O4
Molecular Weight450.41 g/mol
Exact Mass450.11
IUPAC Namecyclopenta-2,4-dien-1-yl 4-[4-[4-(trifluoromethyl)benzoyl]oxyphenyl]benzoate
SMILESO=C(Oc1ccc(-c2ccc(C(=O)OC3C=CC=C3)cc2)cc1)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C26H17F3O4/c27-26(28,29)21-13-9-20(10-14-21)25(31)33-23-15-11-18(12-16-23)17-5-7-19(8-6-17)24(30)32-22-3-1-2-4-22/h1-16,22H
InChIKeyIVJUCGOZJVQRPH-UHFFFAOYSA-N
XLogP6.24
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.41
LogP ≤ 56.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(4-acetylphenyl) 4-(trifluoromethyl)benzoate
CID 71484812
(4-methoxyphenyl) 4-(trifluoromethyl)benzoate
CID 532480
[4-(4-methoxybenzoyl)phenyl] 4-(trifluoromethyl)benzoate
CID 101231372
[4-(2-aminoacetyl)phenyl] 4-(trifluoromethyl)benzoate
CID 166350517
[3-[4-(trifluoromethyl)benzoyl]oxy-2-bicyclo[2.2.2]octanyl] 4-(trifluoromethyl)benzoate
CID 170939255
[4-(4-methylphenyl)phenyl] 4-tert-butylbenzoate
CID 19171847
(3,4-dimethylphenyl) 4-(trifluoromethyl)benzoate
CID 91726333
(4-phenylphenyl) 4-(trifluoromethoxy)benzoate
CID 7926515
[4-(4-methylphenyl)phenyl] 4-methylbenzoate
CID 3092081
[4-(trifluoromethyl)phenyl] 4-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylsulfanyl)benzoate
CID 132502044
[4-[2-[4-(4-ethylbenzoyl)oxyphenyl]-1,1,1-trifluoropropan-2-yl]phenyl] 4-ethylbenzoate
CID 58309030
cyclopentyl 4-(trifluoromethyl)benzoate
CID 599230

Frequently Asked Questions

What is the IUPAC name of cyclopenta-2,4-dien-1-yl 4-[4-[4-(trifluoromethyl)benzoyl]oxyphenyl]benzoate?
The IUPAC name of cyclopenta-2,4-dien-1-yl 4-[4-[4-(trifluoromethyl)benzoyl]oxyphenyl]benzoate (CID 102250826) is cyclopenta-2,4-dien-1-yl 4-[4-[4-(trifluoromethyl)benzoyl]oxyphenyl]benzoate.
What is the SMILES notation for cyclopenta-2,4-dien-1-yl 4-[4-[4-(trifluoromethyl)benzoyl]oxyphenyl]benzoate?
The canonical SMILES for cyclopenta-2,4-dien-1-yl 4-[4-[4-(trifluoromethyl)benzoyl]oxyphenyl]benzoate is O=C(Oc1ccc(-c2ccc(C(=O)OC3C=CC=C3)cc2)cc1)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of cyclopenta-2,4-dien-1-yl 4-[4-[4-(trifluoromethyl)benzoyl]oxyphenyl]benzoate?
The InChIKey is IVJUCGOZJVQRPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H17F3O4/c27-26(28,29)21-13-9-20(10-14-21)25(31)33-23-15-11-18(12-16-23)17-5-7-19(8-6-17)24(30)32-22-3-1-2-4-22/h1-16,22H.
What are the key properties of cyclopenta-2,4-dien-1-yl 4-[4-[4-(trifluoromethyl)benzoyl]oxyphenyl]benzoate?
cyclopenta-2,4-dien-1-yl 4-[4-[4-(trifluoromethyl)benzoyl]oxyphenyl]benzoate has a molecular weight of 450.41 g/mol, XLogP of 6.24, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopenta-2,4-dien-1-yl 4-[4-[4-(trifluoromethyl)benzoyl]oxyphenyl]benzoate is sourced from PubChem (CID 102250826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).