(3,4,5-trifluorophenyl) 4-(2-phenylphenyl)benzoate

C25H15F3O2 — CID 141390157

IUPAC(3,4,5-trifluorophenyl) 4-(2-phenylphenyl)benzoate
SMILESO=C(Oc1cc(F)c(F)c(F)c1)c1ccc(-c2ccccc2-c2ccccc2)cc1
InChIInChI=1S/C25H15F3O2/c26-22-14-19(15-23(27)24(22)28)30-25(29)18-12-10-17(11-13-18)21-9-5-4-8-20(21)16-6-2-1-3-7-16/h1-15H
InChIKeyYCDREGYDAIQOJE-UHFFFAOYSA-N
MW404.39 g/mol
LogP6.66
Rot. Bonds4

About (3,4,5-trifluorophenyl) 4-(2-phenylphenyl)benzoate

(3,4,5-trifluorophenyl) 4-(2-phenylphenyl)benzoate (PubChem CID 141390157) has the molecular formula C25H15F3O2 and a molecular weight of 404.39 g/mol. Its IUPAC name is (3,4,5-trifluorophenyl) 4-(2-phenylphenyl)benzoate.

Molecular Properties

Compound Name(3,4,5-trifluorophenyl) 4-(2-phenylphenyl)benzoate
PubChem CID141390157
Molecular FormulaC25H15F3O2
Molecular Weight404.39 g/mol
Exact Mass404.10
IUPAC Name(3,4,5-trifluorophenyl) 4-(2-phenylphenyl)benzoate
SMILESO=C(Oc1cc(F)c(F)c(F)c1)c1ccc(-c2ccccc2-c2ccccc2)cc1
InChIInChI=1S/C25H15F3O2/c26-22-14-19(15-23(27)24(22)28)30-25(29)18-12-10-17(11-13-18)21-9-5-4-8-20(21)16-6-2-1-3-7-16/h1-15H
InChIKeyYCDREGYDAIQOJE-UHFFFAOYSA-N
XLogP6.66
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.39
LogP ≤ 56.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

(3,4,5-trifluorophenyl) naphthalene-2-carboxylate
CID 151781841
phosphane;(3,4,5-trifluorophenyl) 4-hydroxybenzoate
CID 159509262
(3,4,5-trifluorophenyl) 4-(4-propylphenyl)benzoate
CID 19035307
(4-chloro-3,5-difluorophenyl) 4-[4-(2-phenylpropyl)phenyl]benzoate
CID 21052980
(3,5-difluoro-4-methylphenyl) 4-[[4-(3,4,5-trifluorophenoxy)carbonylphenyl]methyl]benzoate
CID 145100529
(3,4,5-trifluorophenyl) 3-[4-(4-phenylmethoxybenzoyl)oxybenzoyl]oxybenzoate
CID 142737532
(4-cyano-3,5-difluorophenyl) benzoate
CID 56628718
(3,4,5-trifluorophenyl) 4-(4-undecoxyphenyl)benzoate
CID 159323497
(4-phenylphenyl)-(3,4,5-trifluorophenyl)methanone
CID 146008045
(4-phenylphenyl) 4-(trifluoromethoxy)benzoate
CID 7926515
diphenyl 2-phenylbenzene-1,4-dicarboxylate
CID 67591432
(4-fluorophenyl) 4-benzoyloxybenzoate
CID 20782791

Frequently Asked Questions

What is the IUPAC name of (3,4,5-trifluorophenyl) 4-(2-phenylphenyl)benzoate?
The IUPAC name of (3,4,5-trifluorophenyl) 4-(2-phenylphenyl)benzoate (CID 141390157) is (3,4,5-trifluorophenyl) 4-(2-phenylphenyl)benzoate.
What is the SMILES notation for (3,4,5-trifluorophenyl) 4-(2-phenylphenyl)benzoate?
The canonical SMILES for (3,4,5-trifluorophenyl) 4-(2-phenylphenyl)benzoate is O=C(Oc1cc(F)c(F)c(F)c1)c1ccc(-c2ccccc2-c2ccccc2)cc1.
What is the InChIKey of (3,4,5-trifluorophenyl) 4-(2-phenylphenyl)benzoate?
The InChIKey is YCDREGYDAIQOJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H15F3O2/c26-22-14-19(15-23(27)24(22)28)30-25(29)18-12-10-17(11-13-18)21-9-5-4-8-20(21)16-6-2-1-3-7-16/h1-15H.
What are the key properties of (3,4,5-trifluorophenyl) 4-(2-phenylphenyl)benzoate?
(3,4,5-trifluorophenyl) 4-(2-phenylphenyl)benzoate has a molecular weight of 404.39 g/mol, XLogP of 6.66, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3,4,5-trifluorophenyl) 4-(2-phenylphenyl)benzoate is sourced from PubChem (CID 141390157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).