(2,3,4,5,6-pentafluorophenyl) 4-[hydroxy(diphenyl)methyl]benzoate

C26H15F5O3 — CID 89011726

IUPAC(2,3,4,5,6-pentafluorophenyl) 4-[hydroxy(diphenyl)methyl]benzoate
SMILESO=C(Oc1c(F)c(F)c(F)c(F)c1F)c1ccc(C(O)(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C26H15F5O3/c27-19-20(28)22(30)24(23(31)21(19)29)34-25(32)15-11-13-18(14-12-15)26(33,16-7-3-1-4-8-16)17-9-5-2-6-10-17/h1-14,33H
InChIKeyNPWHBRIZOIWRGS-UHFFFAOYSA-N
MW470.39 g/mol
LogP5.89
Rot. Bonds5

About (2,3,4,5,6-pentafluorophenyl) 4-[hydroxy(diphenyl)methyl]benzoate

(2,3,4,5,6-pentafluorophenyl) 4-[hydroxy(diphenyl)methyl]benzoate (PubChem CID 89011726) has the molecular formula C26H15F5O3 and a molecular weight of 470.39 g/mol. Its IUPAC name is (2,3,4,5,6-pentafluorophenyl) 4-[hydroxy(diphenyl)methyl]benzoate.

Molecular Properties

Compound Name(2,3,4,5,6-pentafluorophenyl) 4-[hydroxy(diphenyl)methyl]benzoate
PubChem CID89011726
Molecular FormulaC26H15F5O3
Molecular Weight470.39 g/mol
Exact Mass470.09
IUPAC Name(2,3,4,5,6-pentafluorophenyl) 4-[hydroxy(diphenyl)methyl]benzoate
SMILESO=C(Oc1c(F)c(F)c(F)c(F)c1F)c1ccc(C(O)(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C26H15F5O3/c27-19-20(28)22(30)24(23(31)21(19)29)34-25(32)15-11-13-18(14-12-15)26(33,16-7-3-1-4-8-16)17-9-5-2-6-10-17/h1-14,33H
InChIKeyNPWHBRIZOIWRGS-UHFFFAOYSA-N
XLogP5.89
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.39
LogP ≤ 55.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Related Compounds

ethane;(2,3,4,5,6-pentafluorophenyl) 4-hydroxybenzoate
CID 143222867
(2,3,4,5,6-pentafluorophenyl) 4-(bromomethyl)benzoate
CID 86091811
(2,3,4,5,6-pentafluorophenyl) 4-ethynylbenzoate
CID 50936844
4-[hydroxy(diphenyl)methyl]benzamide
CID 125464922
(2,3,4,5,6-pentafluorophenyl) 2-chlorobenzoate
CID 71348420
phenyl 4-tert-butylbenzoate
CID 733785
(2,4-dichloro-3,5,6-trifluorophenyl) benzoate
CID 101075764
[3-(2,3,4,5,6-pentafluorophenoxy)carbonylphenyl]-diphenylsulfanium
CID 171721590
(2,3,4,5,6-pentafluorophenyl) 1-tritylindazole-3-carboxylate
CID 59838658
(2,3,4,5,6-pentafluorophenyl) 4-azidosulfonylbenzoate
CID 77078459
(2,3,4,5,6-pentafluorophenyl) 3-chloro-4-methoxybenzoate
CID 143457170
phenyl 4-(2-stibanylpropan-2-yl)benzoate
CID 87141124

Frequently Asked Questions

What is the IUPAC name of (2,3,4,5,6-pentafluorophenyl) 4-[hydroxy(diphenyl)methyl]benzoate?
The IUPAC name of (2,3,4,5,6-pentafluorophenyl) 4-[hydroxy(diphenyl)methyl]benzoate (CID 89011726) is (2,3,4,5,6-pentafluorophenyl) 4-[hydroxy(diphenyl)methyl]benzoate.
What is the SMILES notation for (2,3,4,5,6-pentafluorophenyl) 4-[hydroxy(diphenyl)methyl]benzoate?
The canonical SMILES for (2,3,4,5,6-pentafluorophenyl) 4-[hydroxy(diphenyl)methyl]benzoate is O=C(Oc1c(F)c(F)c(F)c(F)c1F)c1ccc(C(O)(c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of (2,3,4,5,6-pentafluorophenyl) 4-[hydroxy(diphenyl)methyl]benzoate?
The InChIKey is NPWHBRIZOIWRGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H15F5O3/c27-19-20(28)22(30)24(23(31)21(19)29)34-25(32)15-11-13-18(14-12-15)26(33,16-7-3-1-4-8-16)17-9-5-2-6-10-17/h1-14,33H.
What are the key properties of (2,3,4,5,6-pentafluorophenyl) 4-[hydroxy(diphenyl)methyl]benzoate?
(2,3,4,5,6-pentafluorophenyl) 4-[hydroxy(diphenyl)methyl]benzoate has a molecular weight of 470.39 g/mol, XLogP of 5.89, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2,3,4,5,6-pentafluorophenyl) 4-[hydroxy(diphenyl)methyl]benzoate is sourced from PubChem (CID 89011726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).