[4-(4-methoxybenzoyl)phenyl] 4-(trifluoromethyl)benzoate

C22H15F3O4 — CID 101231372

IUPAC[4-(4-methoxybenzoyl)phenyl] 4-(trifluoromethyl)benzoate
SMILESCOc1ccc(C(=O)c2ccc(OC(=O)c3ccc(C(F)(F)F)cc3)cc2)cc1
InChIInChI=1S/C22H15F3O4/c1-28-18-10-4-14(5-11-18)20(26)15-6-12-19(13-7-15)29-21(27)16-2-8-17(9-3-16)22(23,24)25/h2-13H,1H3
InChIKeyXRKNGPZOGMADEK-UHFFFAOYSA-N
MW400.35 g/mol
LogP5.16
Rot. Bonds5

About [4-(4-methoxybenzoyl)phenyl] 4-(trifluoromethyl)benzoate

[4-(4-methoxybenzoyl)phenyl] 4-(trifluoromethyl)benzoate (PubChem CID 101231372) has the molecular formula C22H15F3O4 and a molecular weight of 400.35 g/mol. Its IUPAC name is [4-(4-methoxybenzoyl)phenyl] 4-(trifluoromethyl)benzoate.

Molecular Properties

Compound Name[4-(4-methoxybenzoyl)phenyl] 4-(trifluoromethyl)benzoate
PubChem CID101231372
Molecular FormulaC22H15F3O4
Molecular Weight400.35 g/mol
Exact Mass400.09
IUPAC Name[4-(4-methoxybenzoyl)phenyl] 4-(trifluoromethyl)benzoate
SMILESCOc1ccc(C(=O)c2ccc(OC(=O)c3ccc(C(F)(F)F)cc3)cc2)cc1
InChIInChI=1S/C22H15F3O4/c1-28-18-10-4-14(5-11-18)20(26)15-6-12-19(13-7-15)29-21(27)16-2-8-17(9-3-16)22(23,24)25/h2-13H,1H3
InChIKeyXRKNGPZOGMADEK-UHFFFAOYSA-N
XLogP5.16
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.35
LogP ≤ 55.16
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-methoxyphenyl) 4-(trifluoromethyl)benzoate
CID 532480
(4-acetylphenyl) 4-(trifluoromethyl)benzoate
CID 71484812
(3,4-dimethylphenyl) 4-(trifluoromethyl)benzoate
CID 91726333
(4-methoxyphenyl) 3-(trifluoromethyl)benzoate
CID 532434
N'-(4-methoxybenzoyl)-4-(trifluoromethyl)benzohydrazide
CID 2548088
[4-(4-fluorobenzoyl)phenyl] 4-tert-butylbenzoate
CID 7931111
[4-(2-methylbutan-2-yl)phenyl] 4-methoxybenzoate
CID 23010917
[4-(2-aminoacetyl)phenyl] 4-(trifluoromethyl)benzoate
CID 166350517
[4-[(E)-C-methyl-N-[[2-oxo-2-[4-(trifluoromethyl)anilino]acetyl]amino]carbonimidoyl]phenyl] 4-methoxybenzoate
CID 19658629
(4-methoxyphenyl) 4-hydroxybenzoate
CID 578384
[4-(4-acetyloxyphenyl)phenyl] 4-methoxybenzoate
CID 166041764
(4-chlorophenyl) 4-methoxybenzoate
CID 532395

Frequently Asked Questions

What is the IUPAC name of [4-(4-methoxybenzoyl)phenyl] 4-(trifluoromethyl)benzoate?
The IUPAC name of [4-(4-methoxybenzoyl)phenyl] 4-(trifluoromethyl)benzoate (CID 101231372) is [4-(4-methoxybenzoyl)phenyl] 4-(trifluoromethyl)benzoate.
What is the SMILES notation for [4-(4-methoxybenzoyl)phenyl] 4-(trifluoromethyl)benzoate?
The canonical SMILES for [4-(4-methoxybenzoyl)phenyl] 4-(trifluoromethyl)benzoate is COc1ccc(C(=O)c2ccc(OC(=O)c3ccc(C(F)(F)F)cc3)cc2)cc1.
What is the InChIKey of [4-(4-methoxybenzoyl)phenyl] 4-(trifluoromethyl)benzoate?
The InChIKey is XRKNGPZOGMADEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15F3O4/c1-28-18-10-4-14(5-11-18)20(26)15-6-12-19(13-7-15)29-21(27)16-2-8-17(9-3-16)22(23,24)25/h2-13H,1H3.
What are the key properties of [4-(4-methoxybenzoyl)phenyl] 4-(trifluoromethyl)benzoate?
[4-(4-methoxybenzoyl)phenyl] 4-(trifluoromethyl)benzoate has a molecular weight of 400.35 g/mol, XLogP of 5.16, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-methoxybenzoyl)phenyl] 4-(trifluoromethyl)benzoate is sourced from PubChem (CID 101231372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).